Solution and structure of an alternating D,L-peptide

The crystal structure of H-(L-Tyr-D-Tyr)₄-L-Lys-OH has been determined to 1.3 Å resolution. The D,L-alternating peptide crystallizes in the tetragonal system, space group P4₃2₁2, with unit-cell parameters a = b = 27.99 (3), c = 78.93 (8) Å. The crystals contain two molecules in the asymmetric unit that form a double-stranded right-handed antiparallel β-helix. The structure has been solved by SIRAS using a crystal soaked in an iodide-containing solution for 1 min. The programs SHELXD and SHELXE were used to determine the iodide substructure and also the experimental electron-density map. Using the coordinates of known D,L-peptides deposited in the PDB, several attempts were made to solve the structure by molecular-replacement techniques. Although the backbone of the MR model selected shows great similarity and was used to trace the actual peptide structure in the map, it was not possible to obtain the correct solution before the experimental phases became available. The correct fragment orientations are easily determined, but the same does not apply to the translation search. Nevertheless, insights into fragment search and expansion were gained from the tests described in this paper. The correlation coefficient calculated with the resolution shell of data around 2.4 Å, a distance corresponding to most 1—3 interatomic vectors, is a particularly good discriminator of correct orientations in the rotation search of small fragments.

Computing details

Program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

(1UNO)

Crystal data

C78H0N10O27.50	F(000) = 12128
Mr = 1516.88	Dx = 0.651 Mg m^−3
Tetragonal, P43212	µ = 0.05 mm^−1
a = 28.00 (3) Å	T = 103 K
c = 78.93 (8) Å	Long plates, colorless
V = 61878 (107) Å^3	0.20 × 0.10 × 0.10 mm
Z = 16

Data collection

Radiation source: fine-focus sealed tube	Rint = 0.071
Graphite monochromator	θmax = 21.4°, θmin = 1.4°
8289 measured reflections	h = 0→15
8289 independent reflections	k = 0→21
6365 reflections with I > 2σ(I)	l = 0→60

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.221	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.526	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 4.89	(Δ/σ)max = 10.483
8289 reflections	Δρmax = 0.68 e Å^−3
939 parameters	Δρmin = −0.49 e Å^−3
908 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0 (10)

Special details

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N_1	0.5023 (18)	0.875 (2)	0.2600 (7)	0.21 (3)*
CA_1	0.5384 (18)	0.8800 (16)	0.2736 (6)	0.18 (3)*
CB_1	0.5864 (19)	0.857 (2)	0.2685 (8)	0.21 (3)*
CG_1	0.6265 (18)	0.866 (2)	0.2811 (8)	0.25 (4)*
CD1_1	0.632 (3)	0.835 (3)	0.2949 (10)	0.41 (7)*
CE1_1	0.669 (3)	0.842 (3)	0.3065 (10)	0.43 (8)*
CD2_1	0.6589 (18)	0.903 (2)	0.2794 (8)	0.28 (4)*
CE2_1	0.696 (2)	0.910 (3)	0.2909 (10)	0.33 (6)*
CZ_1	0.700 (3)	0.879 (3)	0.3044 (9)	0.48 (8)*
OH_1	0.737 (3)	0.887 (4)	0.3158 (11)	0.51 (7)*
C_1	0.5458 (14)	0.9330 (16)	0.2767 (6)	0.18 (3)*
O_1	0.5621 (14)	0.9590 (14)	0.2654 (5)	0.17 (2)*
N_2	0.5357 (14)	0.9492 (14)	0.2921 (5)	0.14 (2)*
CA_2	0.5419 (15)	1.0005 (15)	0.2952 (5)	0.16 (3)*
CB_2	0.5922 (15)	1.0127 (18)	0.3006 (7)	0.17 (3)*
CG_2	0.5997 (14)	1.0666 (19)	0.2999 (9)	0.23 (4)*
CD2_2	0.603 (2)	1.089 (3)	0.2841 (8)	0.29 (4)*
CE2_2	0.610 (3)	1.137 (3)	0.2825 (10)	0.37 (6)*
CZ_2	0.614 (2)	1.164 (3)	0.2972 (10)	0.37 (6)*
CE1_2	0.610 (3)	1.143 (3)	0.3128 (10)	0.39 (7)*
CD1_2	0.603 (2)	1.094 (3)	0.3146 (9)	0.31 (5)*
OH_2	0.620 (3)	1.213 (3)	0.2955 (12)	0.44 (6)*
C_2	0.5066 (14)	1.0137 (13)	0.3093 (6)	0.15 (3)*
O_2	0.5171 (13)	1.0141 (13)	0.3243 (5)	0.16 (2)*
N_3	0.4634 (13)	1.0226 (14)	0.3034 (5)	0.14 (2)*
CA_3	0.4232 (14)	1.0318 (13)	0.3144 (5)	0.13 (3)*
CB_3	0.3932 (14)	1.0729 (13)	0.3072 (6)	0.13 (3)*
CG_3	0.4220 (14)	1.1183 (14)	0.3069 (7)	0.16 (3)*
CD1_3	0.4488 (17)	1.1328 (18)	0.2931 (6)	0.18 (3)*
CE1_3	0.4748 (19)	1.175 (2)	0.2936 (7)	0.23 (4)*
CD2_3	0.4227 (18)	1.1467 (19)	0.3214 (7)	0.21 (3)*
CE2_3	0.4488 (18)	1.1888 (19)	0.3221 (7)	0.23 (4)*
CZ_3	0.4745 (17)	1.2024 (19)	0.3080 (8)	0.22 (4)*
OH_3	0.5001 (18)	1.2442 (18)	0.3092 (7)	0.27 (3)*
C_3	0.3919 (13)	0.9877 (14)	0.3162 (5)	0.14 (3)*
O_3	0.3859 (12)	0.9579 (12)	0.3050 (4)	0.15 (2)*
N_4	0.3694 (13)	0.9860 (14)	0.3310 (5)	0.14 (2)*
CA_4	0.3348 (14)	0.9482 (14)	0.3342 (5)	0.15 (3)*
CB_4	0.2846 (14)	0.9640 (17)	0.3292 (6)	0.16 (3)*
CG_4	0.2480 (15)	0.9265 (17)	0.3340 (6)	0.17 (3)*
CD2_4	0.2485 (18)	0.8830 (19)	0.3255 (6)	0.19 (3)*
CE2_4	0.2148 (19)	0.8484 (19)	0.3298 (6)	0.22 (4)*
CZ_4	0.1817 (18)	0.8590 (19)	0.3421 (6)	0.22 (4)*
CE1_4	0.1801 (18)	0.902 (2)	0.3508 (6)	0.21 (3)*
CD1_4	0.2143 (17)	0.9362 (18)	0.3464 (6)	0.19 (3)*
OH_4	0.1494 (17)	0.8234 (18)	0.3461 (6)	0.24 (3)*
C_4	0.3340 (13)	0.9357 (16)	0.3529 (5)	0.16 (3)*
O_4	0.3297 (14)	0.9682 (14)	0.3635 (5)	0.17 (2)*
N_5	0.3386 (13)	0.8900 (13)	0.3562 (4)	0.13 (2)*
CA_5	0.3347 (14)	0.8711 (13)	0.3733 (4)	0.13 (3)*
CB_5	0.2971 (14)	0.8307 (16)	0.3728 (5)	0.14 (3)*
CG_5	0.2946 (14)	0.8034 (17)	0.3891 (6)	0.16 (3)*
CD1_5	0.2756 (16)	0.8230 (18)	0.4041 (6)	0.17 (3)*
CE1_5	0.2744 (18)	0.795 (2)	0.4186 (7)	0.22 (4)*
CD2_5	0.3116 (17)	0.7569 (19)	0.3894 (7)	0.21 (3)*
CE2_5	0.3104 (17)	0.730 (2)	0.4042 (7)	0.22 (4)*
CZ_5	0.2923 (16)	0.749 (2)	0.4185 (7)	0.23 (4)*
OH_5	0.2910 (19)	0.722 (2)	0.4331 (7)	0.30 (3)*
C_5	0.3825 (14)	0.8524 (14)	0.3790 (5)	0.14 (3)*
O_5	0.4078 (13)	0.8281 (13)	0.3693 (4)	0.15 (2)*
N_6	0.3953 (14)	0.8611 (14)	0.3948 (5)	0.14 (2)*
CA_6	0.4398 (15)	0.8433 (15)	0.4022 (5)	0.16 (3)*
CB_6	0.4320 (19)	0.7937 (17)	0.4094 (7)	0.19 (3)*
CG_6	0.476 (2)	0.763 (2)	0.4111 (5)	0.25 (4)*
CD2_6	0.472 (3)	0.714 (2)	0.4070 (9)	0.40 (7)*
CE2_6	0.512 (3)	0.686 (3)	0.4083 (10)	0.41 (7)*
CZ_6	0.555 (3)	0.705 (3)	0.4135 (8)	0.48 (9)*
CE1_6	0.560 (2)	0.753 (3)	0.4176 (8)	0.32 (5)*
CD1_6	0.520 (2)	0.7806 (18)	0.4161 (7)	0.24 (4)*
OH_6	0.594 (4)	0.676 (4)	0.4148 (12)	0.71 (12)*
C_6	0.4551 (13)	0.8782 (14)	0.4159 (6)	0.16 (3)*
O_6	0.4529 (13)	0.8663 (13)	0.4310 (5)	0.17 (2)*
N_7	0.4721 (14)	0.9191 (13)	0.4102 (5)	0.14 (2)*
CA_7	0.4902 (14)	0.9551 (13)	0.4218 (5)	0.14 (3)*
CB_7	0.5417 (14)	0.9708 (16)	0.4171 (6)	0.16 (3)*
CG_7	0.5742 (14)	0.9277 (17)	0.4179 (8)	0.21 (3)*
CD1_7	0.588 (2)	0.909 (2)	0.4333 (8)	0.24 (4)*
CE1_7	0.618 (2)	0.870 (2)	0.4337 (9)	0.28 (5)*
CD2_7	0.589 (2)	0.907 (2)	0.4028 (8)	0.26 (4)*
CE2_7	0.619 (2)	0.867 (2)	0.4033 (9)	0.34 (6)*
CZ_7	0.633 (2)	0.849 (2)	0.4187 (10)	0.37 (6)*
OH_7	0.662 (2)	0.809 (2)	0.4195 (10)	0.40 (5)*
C_7	0.4593 (13)	0.9994 (13)	0.4211 (6)	0.14 (3)*
O_7	0.4428 (12)	1.0152 (13)	0.4080 (4)	0.15 (2)*
N_8	0.4537 (14)	1.0199 (13)	0.4361 (5)	0.15 (2)*
CA_8	0.4299 (14)	1.0666 (14)	0.4369 (5)	0.16 (3)*
CB_8	0.4676 (14)	1.1063 (14)	0.4358 (6)	0.16 (3)*
CG_8	0.4431 (13)	1.1546 (14)	0.4352 (6)	0.14 (3)*
CD2_8	0.4406 (16)	1.1826 (17)	0.4497 (6)	0.18 (3)*
CE2_8	0.4186 (15)	1.2268 (17)	0.4497 (6)	0.17 (3)*
CZ_8	0.3991 (14)	1.2420 (16)	0.4348 (7)	0.17 (3)*
CE1_8	0.4007 (17)	1.2154 (18)	0.4198 (6)	0.19 (3)*
CD1_8	0.4230 (15)	1.1709 (17)	0.4201 (6)	0.17 (3)*
OH_8	0.3770 (14)	1.2864 (15)	0.4345 (5)	0.19 (3)*
C_8	0.4027 (15)	1.0697 (13)	0.4535 (5)	0.14 (3)*
O_8	0.4247 (13)	1.0709 (12)	0.4672 (4)	0.15 (2)*
N_9	0.3552 (13)	1.0703 (14)	0.4523 (5)	0.14 (2)*
CA_9	0.3261 (14)	1.0741 (15)	0.4679 (5)	0.13 (3)*
CB_9	0.323 (2)	1.1271 (16)	0.4729 (6)	0.17 (3)*
CG_9	0.294 (2)	1.1573 (17)	0.4603 (6)	0.15 (3)*
CD_9	0.294 (2)	1.2094 (18)	0.4660 (7)	0.17 (3)*
CE_9	0.266 (2)	1.242 (2)	0.4539 (8)	0.18 (3)*
NZ_9	0.214 (2)	1.230 (2)	0.4542 (7)	0.20 (3)*
C_9	0.2769 (16)	1.0539 (14)	0.4650 (7)	0.15 (3)*
O_9	0.2654 (13)	1.0408 (13)	0.4505 (5)	0.16 (2)*
O2_9	0.2513 (15)	1.0517 (13)	0.4769 (5)	0.17 (2)*
N_11	0.4168 (15)	1.0863 (16)	0.5209 (6)	0.16 (3)*
CA_11	0.4503 (14)	1.1040 (14)	0.5079 (5)	0.14 (3)*
CB_11	0.4727 (14)	1.1526 (13)	0.5127 (6)	0.13 (3)*
CG_11	0.4342 (14)	1.1912 (13)	0.5135 (6)	0.15 (3)*
CD1_11	0.4130 (17)	1.2038 (17)	0.5289 (6)	0.18 (3)*
CE1_11	0.3778 (18)	1.2394 (18)	0.5293 (7)	0.21 (3)*
CD2_11	0.4194 (16)	1.2139 (16)	0.4988 (6)	0.18 (3)*
CE2_11	0.3848 (16)	1.2486 (16)	0.4990 (6)	0.17 (3)*
CZ_11	0.3641 (16)	1.2611 (16)	0.5142 (7)	0.23 (4)*
OH_11	0.3292 (14)	1.2960 (15)	0.5144 (5)	0.21 (3)*
C_11	0.4899 (14)	1.0676 (13)	0.5063 (5)	0.15 (3)*
O_11	0.5167 (13)	1.0579 (12)	0.5183 (4)	0.15 (2)*
N_12	0.4943 (13)	1.0466 (14)	0.4913 (5)	0.14 (2)*
CA_12	0.5290 (15)	1.0080 (14)	0.4892 (5)	0.15 (3)*
CB_12	0.5782 (17)	1.026 (2)	0.4846 (7)	0.20 (3)*
CG_12	0.6170 (19)	0.987 (2)	0.4864 (8)	0.29 (5)*
CD2_12	0.6195 (18)	0.946 (3)	0.4770 (10)	0.41 (7)*
CE2_12	0.655 (2)	0.912 (3)	0.4788 (10)	0.37 (6)*
CZ_12	0.690 (2)	0.921 (3)	0.4906 (9)	0.36 (6)*
CE1_12	0.690 (3)	0.962 (3)	0.5003 (10)	0.45 (8)*
CD1_12	0.654 (3)	0.995 (3)	0.4982 (10)	0.48 (9)*
OH_12	0.725 (3)	0.887 (3)	0.4923 (12)	0.53 (8)*
C_12	0.5071 (13)	0.9763 (14)	0.4752 (6)	0.15 (3)*
O_12	0.5165 (12)	0.9852 (12)	0.4602 (4)	0.15 (2)*
N_13	0.4793 (14)	0.9433 (13)	0.4816 (5)	0.14 (2)*
CA_13	0.4527 (14)	0.9121 (15)	0.4700 (5)	0.16 (3)*
CB_13	0.4488 (17)	0.8622 (15)	0.4776 (7)	0.18 (3)*
CG_13	0.4982 (17)	0.8396 (14)	0.4782 (7)	0.19 (3)*
CD1_13	0.523 (2)	0.838 (2)	0.4932 (7)	0.25 (4)*
CE1_13	0.568 (2)	0.817 (2)	0.4932 (8)	0.28 (5)*
CD2_13	0.518 (2)	0.8198 (18)	0.4638 (7)	0.21 (3)*
CE2_13	0.562 (2)	0.799 (2)	0.4636 (8)	0.26 (4)*
CZ_13	0.587 (2)	0.7982 (18)	0.4787 (9)	0.29 (5)*
OH_13	0.631 (2)	0.778 (2)	0.4792 (9)	0.35 (4)*
C_13	0.4031 (14)	0.9322 (14)	0.4665 (5)	0.15 (3)*
O_13	0.3818 (13)	0.9584 (13)	0.4768 (4)	0.15 (2)*
N_14	0.3844 (13)	0.9177 (14)	0.4521 (5)	0.14 (2)*
CA_14	0.3360 (15)	0.9308 (14)	0.4479 (5)	0.14 (3)*
CB_14	0.3022 (17)	0.8881 (19)	0.4500 (6)	0.19 (3)*
CG_14	0.2888 (15)	0.8767 (18)	0.4682 (5)	0.16 (3)*
CD2_14	0.2592 (17)	0.9068 (18)	0.4770 (7)	0.18 (3)*
CE2_14	0.2453 (18)	0.898 (2)	0.4936 (7)	0.22 (4)*
CZ_14	0.2642 (19)	0.857 (2)	0.5004 (7)	0.26 (4)*
CE1_14	0.294 (2)	0.826 (2)	0.4918 (7)	0.27 (4)*
CD1_14	0.3070 (19)	0.8357 (19)	0.4751 (7)	0.22 (4)*
OH_14	0.251 (2)	0.847 (2)	0.5170 (7)	0.32 (4)*
C_14	0.3339 (14)	0.9453 (15)	0.4295 (5)	0.14 (3)*
O_14	0.3560 (14)	0.9209 (14)	0.4190 (5)	0.17 (2)*
N_15	0.3074 (13)	0.9830 (13)	0.4259 (4)	0.13 (2)*
CA_15	0.2977 (14)	0.9950 (13)	0.4082 (5)	0.13 (3)*
CB_15	0.2442 (13)	1.0073 (15)	0.4062 (6)	0.15 (3)*
CG_15	0.2135 (12)	0.9640 (14)	0.4098 (6)	0.14 (3)*
CD1_15	0.2018 (17)	0.9340 (18)	0.3963 (7)	0.20 (3)*
CE1_15	0.1739 (18)	0.8941 (19)	0.3994 (7)	0.23 (4)*
CD2_15	0.1975 (17)	0.9543 (18)	0.4257 (6)	0.18 (3)*
CE2_15	0.1693 (18)	0.9145 (19)	0.4289 (7)	0.24 (4)*
CZ_15	0.1577 (16)	0.8849 (18)	0.4154 (8)	0.23 (4)*
OH_15	0.1296 (16)	0.8450 (16)	0.4189 (6)	0.24 (3)*
C_15	0.3259 (13)	1.0383 (15)	0.4029 (5)	0.13 (3)*
O_15	0.3322 (11)	1.0701 (12)	0.4133 (4)	0.14 (2)*
N_16	0.3418 (13)	1.0391 (13)	0.3871 (4)	0.13 (2)*
CA_16	0.3680 (14)	1.0802 (14)	0.3807 (4)	0.13 (3)*
CB_16	0.3326 (16)	1.1154 (14)	0.3729 (5)	0.15 (3)*
CG_16	0.3521 (18)	1.1636 (14)	0.3684 (4)	0.15 (3)*
CD2_16	0.3212 (17)	1.1953 (17)	0.3599 (5)	0.16 (3)*
CE2_16	0.340 (2)	1.2397 (18)	0.3559 (5)	0.20 (3)*
CZ_16	0.385 (2)	1.2530 (19)	0.3596 (6)	0.25 (4)*
CE1_16	0.416 (2)	1.2224 (17)	0.3679 (6)	0.21 (3)*
CD1_16	0.3982 (18)	1.1779 (14)	0.3721 (5)	0.17 (3)*
OH_16	0.4012 (19)	1.2974 (18)	0.3554 (6)	0.25 (3)*
C_16	0.4019 (13)	1.0613 (12)	0.3672 (5)	0.13 (3)*
O_16	0.3936 (12)	1.0680 (12)	0.3519 (4)	0.14 (2)*
N_17	0.4381 (13)	1.0366 (13)	0.3736 (4)	0.13 (2)*
CA_17	0.4752 (14)	1.0182 (14)	0.3626 (5)	0.14 (3)*
CB_17	0.5247 (14)	1.0356 (15)	0.3679 (6)	0.16 (3)*
CG_17	0.5292 (12)	1.0898 (16)	0.3682 (7)	0.16 (3)*
CD1_17	0.5281 (17)	1.114 (2)	0.3838 (7)	0.21 (3)*
CE1_17	0.5319 (19)	1.164 (2)	0.3833 (8)	0.26 (4)*
CD2_17	0.5332 (16)	1.114 (2)	0.3531 (7)	0.19 (3)*
CE2_17	0.5371 (17)	1.164 (2)	0.3529 (7)	0.21 (3)*
CZ_17	0.5364 (15)	1.187 (2)	0.3682 (8)	0.25 (4)*
OH_17	0.5405 (17)	1.2367 (19)	0.3680 (7)	0.27 (3)*
C_17	0.4754 (13)	0.9642 (14)	0.3628 (6)	0.14 (3)*
O_17	0.4659 (13)	0.9399 (14)	0.3755 (4)	0.16 (2)*
N_18	0.4884 (13)	0.9443 (13)	0.3481 (4)	0.13 (2)*
CA_18	0.4920 (15)	0.8927 (14)	0.3475 (5)	0.15 (3)*
CB_18	0.5442 (16)	0.8769 (17)	0.3510 (7)	0.17 (3)*
CG_18	0.5486 (14)	0.8232 (18)	0.3505 (7)	0.19 (3)*
CD2_18	0.5628 (16)	0.7996 (19)	0.3356 (7)	0.19 (3)*
CE2_18	0.5663 (19)	0.750 (2)	0.3356 (8)	0.26 (4)*
CZ_18	0.556 (2)	0.724 (2)	0.3500 (9)	0.40 (7)*
CE1_18	0.541 (2)	0.747 (3)	0.3646 (9)	0.32 (5)*
CD1_18	0.538 (2)	0.796 (2)	0.3646 (8)	0.26 (4)*
OH_18	0.559 (3)	0.675 (2)	0.3502 (11)	0.43 (6)*
C_18	0.4753 (14)	0.8763 (13)	0.3303 (5)	0.15 (3)*
O_18	0.4963 (13)	0.8904 (13)	0.3175 (5)	0.16 (2)*
N_19	0.4368 (15)	0.8483 (15)	0.3299 (5)	0.16 (3)*
CA_19	0.4184 (15)	0.8318 (14)	0.3136 (5)	0.13 (3)*
CB_19	0.4465 (18)	0.7886 (16)	0.3069 (6)	0.15 (3)*
CG_19	0.439 (2)	0.7451 (19)	0.3182 (8)	0.19 (3)*
CD_19	0.470 (3)	0.704 (2)	0.3115 (10)	0.26 (4)*
CE_19	0.465 (4)	0.660 (3)	0.3228 (13)	0.32 (5)*
NZ_19	0.416 (4)	0.641 (3)	0.3218 (12)	0.35 (5)*
C_19	0.3662 (17)	0.8194 (15)	0.3160 (7)	0.17 (3)*
O_19	0.3477 (14)	0.8226 (14)	0.3302 (5)	0.17 (2)*
O2_19	0.3417 (14)	0.8057 (14)	0.3031 (5)	0.17 (2)*
O_1001	0.3181 (16)	1.1261 (16)	0.5207 (5)	0.20 (3)*
O_1002	0.276 (2)	1.151 (2)	0.4124 (7)	0.26 (3)*
O_1003	0.418 (2)	0.731 (2)	0.3641 (7)	0.26 (3)*
O_1004	0.296 (2)	0.746 (2)	0.3370 (7)	0.24 (3)*
O_1005	0.177 (3)	1.071 (3)	0.4432 (8)	0.31 (4)*
O_1006	0.339 (2)	1.363 (2)	0.5375 (8)	0.29 (3)*
O_1007	0.076 (3)	0.849 (3)	0.3665 (9)	0.33 (4)*
O_1008	0.4607 (18)	0.7825 (18)	0.2599 (6)	0.21 (3)*
O_1009	0.172 (3)	0.995 (4)	0.4834 (11)	0.39 (5)*
O_1010	0.190 (4)	1.114 (4)	0.4933 (12)	0.42 (5)*
O_1011	0.218 (4)	0.918 (4)	0.5369 (12)	0.39 (5)*
O_1012	0.2888 (19)	1.2368 (19)	0.3968 (6)	0.23 (3)*
O_1013	0.249 (2)	1.191 (2)	0.5100 (7)	0.25 (3)*
O_1014	0.196 (3)	1.150 (3)	0.4326 (9)	0.31 (4)*
O_1015	0.197 (3)	1.000 (3)	0.5184 (8)	0.31 (4)*
O_1016	0.363 (3)	0.691 (3)	0.3470 (10)	0.35 (4)*
O_1017	0.630 (7)	1.276 (8)	0.329 (2)	0.65 (11)*
O_1018	0.675 (4)	0.746 (5)	0.4495 (14)	0.46 (6)*
O_1019	0.512 (4)	1.287 (4)	0.3402 (11)	0.40 (5)*

Geometric parameters (Å, º)

N_1—CA_1	1.48 (4)	N_11—CA_11	1.47 (3)
CA_1—C_1	1.52 (4)	CA_11—C_11	1.51 (3)
CA_1—CB_1	1.54 (4)	CA_11—CB_11	1.55 (3)
CB_1—CG_1	1.52 (4)	CB_11—CG_11	1.53 (3)
CG_1—CD2_1	1.39 (4)	CG_11—CD2_11	1.38 (4)
CG_1—CD1_1	1.40 (4)	CG_11—CD1_11	1.40 (4)
CD1_1—CE1_1	1.39 (4)	CD1_11—CE1_11	1.40 (4)
CE1_1—CZ_1	1.38 (4)	CE1_11—CZ_11	1.39 (4)
CD2_1—CE2_1	1.39 (4)	CD2_11—CE2_11	1.37 (4)
CE2_1—CZ_1	1.37 (4)	CE2_11—CZ_11	1.38 (4)
CZ_1—OH_1	1.38 (4)	CZ_11—OH_11	1.38 (4)
C_1—O_1	1.24 (4)	C_11—O_11	1.24 (3)
C_1—N_2	1.33 (3)	C_11—N_12	1.33 (3)
N_2—CA_2	1.47 (3)	N_12—CA_12	1.46 (3)
CA_2—CB_2	1.51 (3)	CA_12—CB_12	1.51 (4)
CA_2—C_2	1.53 (3)	CA_12—C_12	1.55 (3)
CB_2—CG_2	1.52 (4)	CB_12—CG_12	1.53 (4)
CG_2—CD1_2	1.39 (4)	CG_12—CD2_12	1.38 (4)
CG_2—CD2_2	1.39 (4)	CG_12—CD1_12	1.40 (4)
CD2_2—CE2_2	1.38 (4)	CD2_12—CE2_12	1.38 (4)
CE2_2—CZ_2	1.38 (4)	CE2_12—CZ_12	1.38 (4)
CZ_2—CE1_2	1.37 (4)	CZ_12—CE1_12	1.37 (4)
CZ_2—OH_2	1.38 (4)	CZ_12—OH_12	1.38 (4)
CE1_2—CD1_2	1.39 (4)	CE1_12—CD1_12	1.39 (4)
C_2—O_2	1.22 (3)	C_12—O_12	1.24 (3)
C_2—N_3	1.32 (3)	C_12—N_13	1.31 (3)
N_3—CA_3	1.44 (3)	N_13—CA_13	1.47 (3)
CA_3—C_3	1.52 (3)	CA_13—C_13	1.53 (3)
CA_3—CB_3	1.54 (3)	CA_13—CB_13	1.53 (3)
CB_3—CG_3	1.50 (3)	CB_13—CG_13	1.52 (4)
CG_3—CD1_3	1.39 (4)	CG_13—CD1_13	1.38 (4)
CG_3—CD2_3	1.39 (4)	CG_13—CD2_13	1.38 (4)
CD1_3—CE1_3	1.38 (4)	CD1_13—CE1_13	1.38 (4)
CE1_3—CZ_3	1.38 (4)	CE1_13—CZ_13	1.37 (4)
CD2_3—CE2_3	1.39 (4)	CD2_13—CE2_13	1.38 (4)
CE2_3—CZ_3	1.38 (4)	CE2_13—CZ_13	1.37 (4)
CZ_3—OH_3	1.37 (4)	CZ_13—OH_13	1.38 (4)
C_3—O_3	1.23 (3)	C_13—O_13	1.25 (3)
C_3—N_4	1.33 (3)	C_13—N_14	1.31 (3)
N_4—CA_4	1.46 (3)	N_14—CA_14	1.44 (3)
CA_4—C_4	1.51 (3)	CA_14—C_14	1.50 (3)
CA_4—CB_4	1.53 (3)	CA_14—CB_14	1.53 (3)
CB_4—CG_4	1.52 (4)	CB_14—CG_14	1.52 (3)
CG_4—CD2_4	1.39 (4)	CG_14—CD2_14	1.37 (4)
CG_4—CD1_4	1.39 (4)	CG_14—CD1_14	1.37 (4)
CD2_4—CE2_4	1.39 (4)	CD2_14—CE2_14	1.39 (4)
CE2_4—CZ_4	1.38 (4)	CE2_14—CZ_14	1.38 (4)
CZ_4—OH_4	1.38 (4)	CZ_14—CE1_14	1.37 (4)
CZ_4—CE1_4	1.38 (4)	CZ_14—OH_14	1.39 (4)
CE1_4—CD1_4	1.40 (4)	CE1_14—CD1_14	1.39 (4)
C_4—O_4	1.24 (3)	C_14—O_14	1.24 (3)
C_4—N_5	1.31 (3)	C_14—N_15	1.32 (3)
N_5—CA_5	1.45 (3)	N_15—CA_15	1.46 (3)
CA_5—C_5	1.51 (3)	CA_15—C_15	1.50 (3)
CA_5—CB_5	1.54 (3)	CA_15—CB_15	1.55 (3)
CB_5—CG_5	1.50 (3)	CB_15—CG_15	1.51 (3)
CG_5—CD2_5	1.39 (4)	CG_15—CD2_15	1.36 (4)
CG_5—CD1_5	1.41 (4)	CG_15—CD1_15	1.40 (4)
CD1_5—CE1_5	1.39 (4)	CD1_15—CE1_15	1.39 (4)
CE1_5—CZ_5	1.38 (4)	CE1_15—CZ_15	1.37 (4)
CD2_5—CE2_5	1.39 (4)	CD2_15—CE2_15	1.39 (4)
CE2_5—CZ_5	1.36 (4)	CE2_15—CZ_15	1.38 (4)
CZ_5—OH_5	1.39 (4)	CZ_15—OH_15	1.39 (4)
C_5—O_5	1.24 (3)	C_15—O_15	1.22 (3)
C_5—N_6	1.32 (3)	C_15—N_16	1.33 (3)
N_6—CA_6	1.46 (3)	N_16—CA_16	1.46 (3)
CA_6—CB_6	1.52 (4)	CA_16—C_16	1.52 (3)
CA_6—C_6	1.52 (3)	CA_16—CB_16	1.52 (3)
CB_6—CG_6	1.52 (4)	CB_16—CG_16	1.50 (3)
CG_6—CD1_6	1.37 (4)	CG_16—CD1_16	1.38 (4)
CG_6—CD2_6	1.41 (4)	CG_16—CD2_16	1.41 (4)
CD2_6—CE2_6	1.38 (4)	CD2_16—CE2_16	1.38 (4)
CE2_6—CZ_6	1.38 (4)	CE2_16—CZ_16	1.35 (4)
CZ_6—OH_6	1.38 (4)	CZ_16—OH_16	1.37 (4)
CZ_6—CE1_6	1.38 (4)	CZ_16—CE1_16	1.40 (4)
CE1_6—CD1_6	1.37 (4)	CE1_16—CD1_16	1.39 (4)
C_6—O_6	1.24 (3)	C_16—O_16	1.24 (3)
C_6—N_7	1.32 (3)	C_16—N_17	1.32 (3)
N_7—CA_7	1.45 (3)	N_17—CA_17	1.45 (3)
CA_7—C_7	1.51 (3)	CA_17—C_17	1.51 (3)
CA_7—CB_7	1.55 (3)	CA_17—CB_17	1.53 (3)
CB_7—CG_7	1.51 (4)	CB_17—CG_17	1.52 (4)
CG_7—CD1_7	1.38 (4)	CG_17—CD2_17	1.38 (4)
CG_7—CD2_7	1.39 (4)	CG_17—CD1_17	1.40 (4)
CD1_7—CE1_7	1.39 (4)	CD1_17—CE1_17	1.40 (4)
CE1_7—CZ_7	1.38 (4)	CE1_17—CZ_17	1.37 (4)
CD2_7—CE2_7	1.40 (4)	CD2_17—CE2_17	1.40 (4)
CE2_7—CZ_7	1.37 (4)	CE2_17—CZ_17	1.38 (4)
CZ_7—OH_7	1.38 (4)	CZ_17—OH_17	1.39 (4)
C_7—O_7	1.22 (3)	C_17—O_17	1.23 (3)
C_7—N_8	1.33 (3)	C_17—N_18	1.34 (3)
N_8—CA_8	1.47 (3)	N_18—CA_18	1.45 (3)
CA_8—C_8	1.52 (3)	CA_18—C_18	1.51 (3)
CA_8—CB_8	1.53 (3)	CA_18—CB_18	1.55 (3)
CB_8—CG_8	1.52 (3)	CB_18—CG_18	1.51 (4)
CG_8—CD2_8	1.38 (4)	CG_18—CD1_18	1.38 (4)
CG_8—CD1_8	1.40 (4)	CG_18—CD2_18	1.40 (4)
CD2_8—CE2_8	1.38 (4)	CD2_18—CE2_18	1.39 (4)
CE2_8—CZ_8	1.36 (4)	CE2_18—CZ_18	1.37 (4)
CZ_8—OH_8	1.39 (3)	CZ_18—CE1_18	1.38 (4)
CZ_8—CE1_8	1.40 (4)	CZ_18—OH_18	1.39 (4)
CE1_8—CD1_8	1.39 (4)	CE1_18—CD1_18	1.38 (4)
C_8—O_8	1.25 (3)	C_18—O_18	1.23 (3)
C_8—N_9	1.33 (3)	C_18—N_19	1.33 (3)
N_9—CA_9	1.48 (3)	N_19—CA_19	1.46 (3)
CA_9—C_9	1.51 (4)	CA_19—C_19	1.51 (4)
CA_9—CB_9	1.54 (3)	CA_19—CB_19	1.54 (3)
CB_9—CG_9	1.53 (4)	CB_19—CG_19	1.53 (4)
CG_9—CD_9	1.53 (4)	CG_19—CD_19	1.54 (4)
CD_9—CE_9	1.52 (4)	CD_19—CE_19	1.53 (4)
CE_9—NZ_9	1.51 (4)	CE_19—NZ_19	1.48 (4)
C_9—O2_9	1.18 (5)	C_19—O_19	1.24 (4)
C_9—O_9	1.24 (4)	C_19—O2_19	1.28 (5)
N_1—CA_1—C_1	108 (3)	N_11—CA_11—C_11	107 (3)
N_1—CA_1—CB_1	111 (4)	N_11—CA_11—CB_11	113 (3)
C_1—CA_1—CB_1	109 (3)	C_11—CA_11—CB_11	108 (3)
CG_1—CB_1—CA_1	114 (3)	CG_11—CB_11—CA_11	110 (3)
CD2_1—CG_1—CD1_1	118 (4)	CD2_11—CG_11—CD1_11	119 (4)
CD2_1—CG_1—CB_1	123 (5)	CD2_11—CG_11—CB_11	120 (4)
CD1_1—CG_1—CB_1	120 (5)	CD1_11—CG_11—CB_11	121 (4)
CE1_1—CD1_1—CG_1	120 (5)	CG_11—CD1_11—CE1_11	120 (4)
CZ_1—CE1_1—CD1_1	120 (5)	CZ_11—CE1_11—CD1_11	119 (4)
CG_1—CD2_1—CE2_1	123 (5)	CE2_11—CD2_11—CG_11	122 (4)
CZ_1—CE2_1—CD2_1	118 (5)	CD2_11—CE2_11—CZ_11	119 (4)
CE2_1—CZ_1—OH_1	118 (6)	CE2_11—CZ_11—OH_11	119 (5)
CE2_1—CZ_1—CE1_1	121 (5)	CE2_11—CZ_11—CE1_11	121 (4)
OH_1—CZ_1—CE1_1	121 (6)	OH_11—CZ_11—CE1_11	120 (5)
O_1—C_1—N_2	122 (4)	O_11—C_11—N_12	122 (4)
O_1—C_1—CA_1	121 (4)	O_11—C_11—CA_11	122 (4)
N_2—C_1—CA_1	117 (4)	N_12—C_11—CA_11	116 (4)
C_1—N_2—CA_2	117 (3)	C_11—N_12—CA_12	119 (3)
N_2—CA_2—CB_2	112 (3)	N_12—CA_12—CB_12	113 (3)
N_2—CA_2—C_2	106 (3)	N_12—CA_12—C_12	104 (3)
CB_2—CA_2—C_2	110 (3)	CB_12—CA_12—C_12	112 (3)
CA_2—CB_2—CG_2	110 (3)	CA_12—CB_12—CG_12	113 (3)
CD1_2—CG_2—CD2_2	120 (4)	CD2_12—CG_12—CD1_12	117 (4)
CD1_2—CG_2—CB_2	121 (5)	CD2_12—CG_12—CB_12	125 (5)
CD2_2—CG_2—CB_2	119 (5)	CD1_12—CG_12—CB_12	118 (5)
CE2_2—CD2_2—CG_2	122 (5)	CG_12—CD2_12—CE2_12	124 (5)
CD2_2—CE2_2—CZ_2	118 (5)	CZ_12—CE2_12—CD2_12	117 (5)
CE1_2—CZ_2—OH_2	122 (6)	CE1_12—CZ_12—OH_12	121 (6)
CE1_2—CZ_2—CE2_2	120 (5)	CE1_12—CZ_12—CE2_12	122 (5)
OH_2—CZ_2—CE2_2	118 (6)	OH_12—CZ_12—CE2_12	116 (6)
CZ_2—CE1_2—CD1_2	122 (5)	CZ_12—CE1_12—CD1_12	119 (5)
CG_2—CD1_2—CE1_2	117 (5)	CE1_12—CD1_12—CG_12	121 (5)
O_2—C_2—N_3	124 (4)	O_12—C_12—N_13	130 (4)
O_2—C_2—CA_2	123 (4)	O_12—C_12—CA_12	119 (3)
N_3—C_2—CA_2	113 (4)	N_13—C_12—CA_12	111 (3)
C_2—N_3—CA_3	122 (3)	C_12—N_13—CA_13	119 (3)
N_3—CA_3—C_3	111 (3)	N_13—CA_13—C_13	111 (3)
N_3—CA_3—CB_3	110 (3)	N_13—CA_13—CB_13	110 (3)
C_3—CA_3—CB_3	109 (3)	C_13—CA_13—CB_13	110 (3)
CG_3—CB_3—CA_3	110 (3)	CG_13—CB_13—CA_13	109 (3)
CD1_3—CG_3—CD2_3	118 (4)	CD1_13—CG_13—CD2_13	120 (4)
CD1_3—CG_3—CB_3	123 (4)	CD1_13—CG_13—CB_13	120 (5)
CD2_3—CG_3—CB_3	119 (4)	CD2_13—CG_13—CB_13	120 (5)
CE1_3—CD1_3—CG_3	121 (4)	CG_13—CD1_13—CE1_13	118 (5)
CZ_3—CE1_3—CD1_3	120 (5)	CZ_13—CE1_13—CD1_13	121 (5)
CE2_3—CD2_3—CG_3	122 (4)	CE2_13—CD2_13—CG_13	122 (5)
CZ_3—CE2_3—CD2_3	119 (5)	CZ_13—CE2_13—CD2_13	117 (5)
OH_3—CZ_3—CE1_3	122 (5)	CE2_13—CZ_13—CE1_13	122 (5)
OH_3—CZ_3—CE2_3	117 (5)	CE2_13—CZ_13—OH_13	119 (5)
CE1_3—CZ_3—CE2_3	121 (4)	CE1_13—CZ_13—OH_13	119 (5)
O_3—C_3—N_4	123 (4)	O_13—C_13—N_14	124 (4)
O_3—C_3—CA_3	124 (4)	O_13—C_13—CA_13	122 (4)
N_4—C_3—CA_3	113 (3)	N_14—C_13—CA_13	114 (4)
C_3—N_4—CA_4	120 (3)	C_13—N_14—CA_14	120 (3)
N_4—CA_4—C_4	110 (3)	N_14—CA_14—C_14	109 (3)
N_4—CA_4—CB_4	111 (3)	N_14—CA_14—CB_14	111 (3)
C_4—CA_4—CB_4	108 (3)	C_14—CA_14—CB_14	107 (3)
CG_4—CB_4—CA_4	111 (3)	CG_14—CB_14—CA_14	115 (3)
CD2_4—CG_4—CD1_4	121 (4)	CD2_14—CG_14—CD1_14	123 (4)
CD2_4—CG_4—CB_4	119 (4)	CD2_14—CG_14—CB_14	120 (4)
CD1_4—CG_4—CB_4	120 (4)	CD1_14—CG_14—CB_14	117 (4)
CG_4—CD2_4—CE2_4	119 (4)	CG_14—CD2_14—CE2_14	123 (4)
CZ_4—CE2_4—CD2_4	118 (4)	CZ_14—CE2_14—CD2_14	114 (4)
CE2_4—CZ_4—OH_4	116 (5)	CE1_14—CZ_14—CE2_14	124 (5)
CE2_4—CZ_4—CE1_4	124 (4)	CE1_14—CZ_14—OH_14	119 (5)
OH_4—CZ_4—CE1_4	120 (5)	CE2_14—CZ_14—OH_14	116 (5)
CZ_4—CE1_4—CD1_4	117 (4)	CZ_14—CE1_14—CD1_14	121 (5)
CG_4—CD1_4—CE1_4	120 (4)	CG_14—CD1_14—CE1_14	116 (4)
O_4—C_4—N_5	126 (4)	O_14—C_14—N_15	125 (4)
O_4—C_4—CA_4	119 (4)	O_14—C_14—CA_14	118 (4)
N_5—C_4—CA_4	115 (4)	N_15—C_14—CA_14	117 (4)
C_4—N_5—CA_5	122 (3)	C_14—N_15—CA_15	120 (3)
N_5—CA_5—C_5	109 (3)	N_15—CA_15—C_15	111 (3)
N_5—CA_5—CB_5	107 (3)	N_15—CA_15—CB_15	109 (3)
C_5—CA_5—CB_5	111 (3)	C_15—CA_15—CB_15	107 (3)
CG_5—CB_5—CA_5	113 (3)	CG_15—CB_15—CA_15	111 (3)
CD2_5—CG_5—CD1_5	119 (4)	CD2_15—CG_15—CD1_15	121 (4)
CD2_5—CG_5—CB_5	119 (4)	CD2_15—CG_15—CB_15	121 (4)
CD1_5—CG_5—CB_5	123 (4)	CD1_15—CG_15—CB_15	118 (4)
CE1_5—CD1_5—CG_5	119 (4)	CE1_15—CD1_15—CG_15	119 (4)
CZ_5—CE1_5—CD1_5	120 (5)	CZ_15—CE1_15—CD1_15	120 (5)
CG_5—CD2_5—CE2_5	121 (4)	CG_15—CD2_15—CE2_15	121 (4)
CZ_5—CE2_5—CD2_5	119 (5)	CZ_15—CE2_15—CD2_15	118 (5)
CE2_5—CZ_5—CE1_5	121 (4)	CE1_15—CZ_15—CE2_15	121 (4)
CE2_5—CZ_5—OH_5	118 (5)	CE1_15—CZ_15—OH_15	121 (5)
CE1_5—CZ_5—OH_5	120 (5)	CE2_15—CZ_15—OH_15	118 (5)
O_5—C_5—N_6	122 (4)	O_15—C_15—N_16	125 (4)
O_5—C_5—CA_5	121 (3)	O_15—C_15—CA_15	118 (3)
N_6—C_5—CA_5	117 (4)	N_16—C_15—CA_15	117 (3)
C_5—N_6—CA_6	123 (3)	C_15—N_16—CA_16	121 (3)
N_6—CA_6—CB_6	110 (3)	N_16—CA_16—C_16	106 (3)
N_6—CA_6—C_6	108 (3)	N_16—CA_16—CB_16	109 (3)
CB_6—CA_6—C_6	111 (3)	C_16—CA_16—CB_16	111 (3)
CA_6—CB_6—CG_6	116 (4)	CG_16—CB_16—CA_16	116 (3)
CD1_6—CG_6—CD2_6	119 (4)	CD1_16—CG_16—CD2_16	120 (4)
CD1_6—CG_6—CB_6	123 (5)	CD1_16—CG_16—CB_16	123 (4)
CD2_6—CG_6—CB_6	117 (5)	CD2_16—CG_16—CB_16	117 (4)
CE2_6—CD2_6—CG_6	118 (5)	CE2_16—CD2_16—CG_16	117 (4)
CZ_6—CE2_6—CD2_6	120 (5)	CZ_16—CE2_16—CD2_16	123 (5)
CE2_6—CZ_6—OH_6	119 (6)	CE2_16—CZ_16—OH_16	121 (5)
CE2_6—CZ_6—CE1_6	123 (5)	CE2_16—CZ_16—CE1_16	122 (4)
OH_6—CZ_6—CE1_6	118 (6)	OH_16—CZ_16—CE1_16	117 (5)
CD1_6—CE1_6—CZ_6	116 (5)	CD1_16—CE1_16—CZ_16	115 (4)
CE1_6—CD1_6—CG_6	123 (5)	CG_16—CD1_16—CE1_16	124 (4)
O_6—C_6—N_7	125 (4)	O_16—C_16—N_17	126 (4)
O_6—C_6—CA_6	120 (4)	O_16—C_16—CA_16	121 (3)
N_7—C_6—CA_6	115 (4)	N_17—C_16—CA_16	113 (3)
C_6—N_7—CA_7	121 (3)	C_16—N_17—CA_17	121 (3)
N_7—CA_7—C_7	110 (3)	N_17—CA_17—C_17	110 (3)
N_7—CA_7—CB_7	112 (3)	N_17—CA_17—CB_17	112 (3)
C_7—CA_7—CB_7	107 (3)	C_17—CA_17—CB_17	108 (3)
CG_7—CB_7—CA_7	109 (3)	CG_17—CB_17—CA_17	113 (3)
CD1_7—CG_7—CD2_7	121 (4)	CD2_17—CG_17—CD1_17	122 (4)
CD1_7—CG_7—CB_7	120 (5)	CD2_17—CG_17—CB_17	119 (4)
CD2_7—CG_7—CB_7	119 (5)	CD1_17—CG_17—CB_17	120 (4)
CG_7—CD1_7—CE1_7	119 (5)	CE1_17—CD1_17—CG_17	117 (4)
CZ_7—CE1_7—CD1_7	120 (5)	CZ_17—CE1_17—CD1_17	121 (5)
CG_7—CD2_7—CE2_7	119 (5)	CG_17—CD2_17—CE2_17	120 (4)
CZ_7—CE2_7—CD2_7	119 (5)	CZ_17—CE2_17—CD2_17	118 (4)
CE2_7—CZ_7—CE1_7	122 (5)	CE1_17—CZ_17—CE2_17	122 (4)
CE2_7—CZ_7—OH_7	120 (5)	CE1_17—CZ_17—OH_17	120 (5)
CE1_7—CZ_7—OH_7	119 (6)	CE2_17—CZ_17—OH_17	118 (5)
O_7—C_7—N_8	124 (4)	O_17—C_17—N_18	122 (4)
O_7—C_7—CA_7	123 (4)	O_17—C_17—CA_17	124 (4)
N_8—C_7—CA_7	113 (3)	N_18—C_17—CA_17	114 (3)
C_7—N_8—CA_8	118 (3)	C_17—N_18—CA_18	117 (3)
N_8—CA_8—C_8	108 (3)	N_18—CA_18—C_18	108 (3)
N_8—CA_8—CB_8	109 (3)	N_18—CA_18—CB_18	110 (3)
C_8—CA_8—CB_8	111 (3)	C_18—CA_18—CB_18	111 (3)
CG_8—CB_8—CA_8	110 (3)	CG_18—CB_18—CA_18	111 (3)
CD2_8—CG_8—CD1_8	120 (4)	CD1_18—CG_18—CD2_18	119 (4)
CD2_8—CG_8—CB_8	120 (4)	CD1_18—CG_18—CB_18	120 (5)
CD1_8—CG_8—CB_8	120 (4)	CD2_18—CG_18—CB_18	121 (4)
CE2_8—CD2_8—CG_8	122 (4)	CE2_18—CD2_18—CG_18	119 (4)
CZ_8—CE2_8—CD2_8	117 (4)	CZ_18—CE2_18—CD2_18	121 (5)
CE2_8—CZ_8—OH_8	118 (4)	CE1_18—CZ_18—CE2_18	121 (5)
CE2_8—CZ_8—CE1_8	123 (4)	CE1_18—CZ_18—OH_18	118 (5)
OH_8—CZ_8—CE1_8	119 (4)	CE2_18—CZ_18—OH_18	121 (6)
CD1_8—CE1_8—CZ_8	119 (4)	CZ_18—CE1_18—CD1_18	118 (5)
CE1_8—CD1_8—CG_8	119 (4)	CG_18—CD1_18—CE1_18	122 (5)
O_8—C_8—N_9	124 (4)	O_18—C_18—N_19	124 (4)
O_8—C_8—CA_8	120 (4)	O_18—C_18—CA_18	119 (4)
N_9—C_8—CA_8	116 (4)	N_19—C_18—CA_18	117 (4)
C_8—N_9—CA_9	120 (3)	C_18—N_19—CA_19	120 (3)
N_9—CA_9—C_9	110 (3)	N_19—CA_19—C_19	108 (3)
N_9—CA_9—CB_9	108 (3)	N_19—CA_19—CB_19	112 (3)
C_9—CA_9—CB_9	110 (3)	C_19—CA_19—CB_19	111 (3)
CG_9—CB_9—CA_9	113 (3)	CG_19—CB_19—CA_19	111 (3)
CD_9—CG_9—CB_9	110 (4)	CB_19—CG_19—CD_19	108 (4)
CE_9—CD_9—CG_9	113 (4)	CE_19—CD_19—CG_19	111 (5)
NZ_9—CE_9—CD_9	110 (4)	NZ_19—CE_19—CD_19	110 (6)
O2_9—C_9—O_9	124 (5)	O_19—C_19—O2_19	121 (5)
O2_9—C_9—CA_9	117 (5)	O_19—C_19—CA_19	120 (5)
O_9—C_9—CA_9	119 (4)	O2_19—C_19—CA_19	119 (4)