32A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.46Å	1.49Å
C1	C5	doub	1.38Å	1.40Å	Aromatic
C1	O1	sing	1.35Å	1.37Å	Aromatic
C2	N1	sing	1.35Å	1.33Å
C2	O2	doub	1.22Å	1.22Å
C3	N2	sing	1.35Å	1.33Å
C3	N3	sing	1.35Å	1.35Å
C3	S1	doub	1.71Å	1.58Å
C4	C6	sing	1.43Å	1.34Å
C4	C8	doub	1.38Å	1.39Å	Aromatic
C4	O1	sing	1.34Å	1.36Å	Aromatic
C5	C8	sing	1.40Å	1.39Å	Aromatic
C6	C7	trip	1.17Å	1.17Å
C7	C9	sing	1.47Å	1.48Å
N1	N2	sing	1.40Å	1.41Å
N3	C10	sing	1.47Å	1.46Å
C9	C11	sing	1.53Å	1.44Å
C11	C12	sing	1.53Å	1.63Å
C12	C13	sing	1.53Å	1.52Å
C5	H5	sing	1.08Å	1.08Å
N1	HN1	sing	0.97Å	1.00Å
N2	HN2	sing	0.97Å	1.00Å
N3	HN3	sing	0.97Å	1.00Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C10	H10B	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	133.4°	125.9°
C2	C1	O1	113.2°	125.8°
C1	C2	N1	119.8°	120.1°
C1	C2	O2	118.2°	120.0°
C5	C1	O1	113.4°	108.3°
C1	C5	C8	105.8°	106.9°
C1	C5	H5	127.1°	126.5°
C1	O1	C4	101.3°	109.4°
N1	C2	O2	122.0°	119.9°
C2	N1	N2	119.8°	120.0°
C2	N1	HN1	120.1°	119.9°
N2	C3	N3	120.6°	120.0°
N2	C3	S1	116.9°	120.0°
C3	N2	N1	119.5°	120.0°
C3	N2	HN2	120.2°	120.1°
N3	C3	S1	122.4°	120.0°
C3	N3	C10	126.2°	120.0°
C3	N3	HN3	116.9°	120.0°
C6	C4	C8	121.5°	125.8°
C6	C4	O1	123.1°	125.7°
C4	C6	C7	167.8°	179.9°
C8	C4	O1	115.4°	108.5°
C4	C8	C5	104.2°	106.9°
C4	C8	H8	127.9°	126.6°
C8	C5	H5	127.1°	126.6°
C5	C8	H8	127.9°	126.5°
C6	C7	C9	175.0°	179.9°
C7	C9	C11	109.3°	109.4°
C7	C9	H9	109.6°	109.5°
C7	C9	H9A	109.6°	109.5°
N2	N1	HN1	120.1°	120.0°
N1	N2	HN2	120.3°	120.0°
C10	N3	HN3	116.9°	120.1°
N3	C10	H10	109.5°	109.5°
N3	C10	H10A	109.5°	109.4°
N3	C10	H10B	109.4°	109.4°
C9	C11	C12	111.7°	109.4°
C11	C9	H9	109.5°	109.5°
C11	C9	H9A	109.6°	109.5°
C9	C11	H11	108.7°	109.5°
C9	C11	H11A	108.2°	109.4°
C11	C12	C13	108.9°	109.4°
C12	C11	H11	108.7°	109.5°
C12	C11	H11A	108.2°	109.5°
C11	C12	H12	109.7°	109.5°
C11	C12	H12A	109.8°	109.5°
C13	C12	H12	109.7°	109.4°
C13	C12	H12A	109.8°	109.4°
C12	C13	H13	109.5°	109.5°
C12	C13	H13A	109.4°	109.4°
C12	C13	H13B	109.5°	109.5°
H9	C9	H9A	109.3°	109.5°
H10	C10	H10A	109.4°	109.5°
H10	C10	H10B	109.4°	109.5°
H10A	C10	H10B	109.5°	109.5°
H11	C11	H11A	111.2°	109.5°
H12	C12	H12A	109.0°	109.5°
H13	C13	H13A	109.5°	109.5°
H13	C13	H13B	109.4°	109.5°
H13A	C13	H13B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	O1	179.6°	179.8°
C1	C2	N1	O2	179.4°	179.9°
C2	C1	O1	C4	179.3°	179.8°
C2	C1	C5	C8	179.5°	180.0°
C1	C2	N1	N2	160.5°	180.0°
C2	C1	C5	H5	0.6°	0.0°
C1	C2	N1	HN1	19.5°	0.1°
C5	C1	C2	N1	37.2°	180.0°
C5	C1	C2	O2	142.3°	0.1°
C1	C5	C8	C4	0.2°	0.1°
C5	C1	O1	C4	0.4°	0.4°
C1	C5	C8	H5	180.0°	180.0°
C1	C5	C8	H8	179.8°	179.8°
O1	C1	C2	N1	143.2°	0.2°
O1	C1	C2	O2	37.3°	179.7°
C1	O1	C4	C6	178.0°	179.8°
C1	O1	C4	C8	0.5°	0.4°
O1	C1	C5	C8	0.2°	0.2°
O1	C1	C5	H5	179.8°	179.8°
C2	N1	N2	C3	163.9°	180.0°
C2	N1	N2	HN1	180.0°	179.9°
C2	N1	N2	HN2	16.2°	0.1°
O2	C2	N1	N2	18.9°	0.1°
O2	C2	N1	HN1	161.1°	180.0°
N2	C3	N3	S1	178.3°	180.0°
C3	N2	N1	HN2	180.0°	179.9°
N2	C3	N3	C10	69.4°	180.0°
C3	N2	N1	HN1	16.2°	0.1°
N2	C3	N3	HN3	110.6°	0.0°
N3	C3	N2	N1	167.2°	0.1°
C3	N3	C10	HN3	180.0°	180.0°
N3	C3	N2	HN2	12.7°	180.0°
C3	N3	C10	H10	159.3°	60.0°
C3	N3	C10	H10A	80.7°	60.1°
C3	N3	C10	H10B	39.3°	180.0°
S1	C3	N2	N1	11.1°	180.0°
S1	C3	N3	C10	112.3°	0.0°
S1	C3	N2	HN2	168.9°	0.0°
S1	C3	N3	HN3	67.7°	180.0°
C6	C4	C8	O1	177.5°	179.7°
C6	C4	C8	C5	178.0°	180.0°
C4	C6	C7	C9	64.8°	156.1°
C6	C4	C8	H8	2.0°	0.3°
C4	C8	C5	H8	180.0°	179.7°
C8	C4	C6	C7	137.2°	120.2°
C4	C8	C5	H5	179.9°	180.0°
O1	C4	C8	C5	0.4°	0.3°
O1	C4	C6	C7	40.1°	60.1°
O1	C4	C8	H8	179.6°	180.0°
C6	C7	C9	C11	76.4°	144.1°
C6	C7	C9	H9	163.6°	95.9°
C6	C7	C9	H9A	43.7°	24.1°
C7	C9	C11	H9	120.0°	120.0°
C7	C9	C11	H9A	120.1°	120.0°
C7	C9	C11	C12	107.1°	180.0°
C7	C9	H9	H9A	120.1°	120.0°
C7	C9	C11	H11	132.9°	60.0°
C7	C9	C11	H11A	11.9°	60.0°
N3	C10	H10	H10A	120.0°	120.0°
N3	C10	H10	H10B	120.0°	120.0°
N3	C10	H10A	H10B	120.0°	119.9°
C9	C11	C12	H11	120.0°	120.0°
C9	C11	C12	H11A	119.1°	119.9°
C9	C11	C12	C13	141.8°	180.0°
C11	C9	H9	H9A	120.1°	120.0°
C9	C11	H11	H11A	119.1°	120.0°
C9	C11	C12	H12	98.2°	60.0°
C9	C11	C12	H12A	21.6°	60.1°
C11	C12	C13	H12	120.0°	120.0°
C11	C12	C13	H12A	120.2°	120.0°
C12	C11	C9	H9	12.9°	60.0°
C12	C11	C9	H9A	132.8°	60.1°
C12	C11	H11	H11A	119.1°	120.1°
C11	C12	H12	H12A	120.2°	120.1°
C11	C12	C13	H13	52.5°	60.0°
C11	C12	C13	H13A	67.5°	60.0°
C11	C12	C13	H13B	172.5°	180.0°
C13	C12	C11	H11	21.8°	60.0°
C13	C12	C11	H11A	99.2°	60.1°
C13	C12	H12	H12A	120.2°	119.9°
C12	C13	H13	H13A	120.0°	120.0°
C12	C13	H13	H13B	120.0°	120.0°
C12	C13	H13A	H13B	120.0°	120.0°
H5	C5	C8	H8	0.1°	0.3°
HN1	N1	N2	HN2	163.8°	180.0°
HN3	N3	C10	H10	20.7°	120.0°
HN3	N3	C10	H10A	99.3°	120.0°
HN3	N3	C10	H10B	140.7°	0.0°
H9	C9	C11	H11	107.1°	180.0°
H9	C9	C11	H11A	131.9°	60.0°
H9A	C9	C11	H11	12.8°	60.0°
H9A	C9	C11	H11A	108.2°	180.0°
H10	C10	H10A	H10B	120.0°	120.1°
H11	C11	C12	H12	141.8°	180.0°
H11	C11	C12	H12A	98.4°	59.9°
H11A	C11	C12	H12	20.9°	59.9°
H11A	C11	C12	H12A	140.6°	180.0°
H12	C12	C13	H13	172.5°	180.0°
H12	C12	C13	H13A	52.5°	60.0°
H12	C12	C13	H13B	67.5°	60.0°
H12A	C12	C13	H13	67.7°	60.0°
H12A	C12	C13	H13A	172.3°	180.0°
H12A	C12	C13	H13B	52.3°	60.0°
H13	C13	H13A	H13B	120.0°	120.0°

Definition date:	2009-03-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3GK1