3PS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C9	sing	1.51Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
N2	C9	doub	1.32Å	1.33Å	Aromatic
N2	C3	sing	1.33Å	1.33Å	Aromatic
N4	C3	sing	1.38Å	1.40Å
C3	C5	doub	1.42Å	1.38Å	Aromatic
N4	HN4	sing	0.97Å	1.00Å
N4	HN4A	sing	0.97Å	1.00Å
C5	C6	sing	1.42Å	1.39Å	Aromatic
C5	C12	sing	1.40Å	1.38Å	Aromatic
N8	C6	doub	1.34Å	1.33Å	Aromatic
C6	C7	sing	1.41Å	1.38Å	Aromatic
C7	C13	sing	1.47Å	1.48Å
C7	C11	doub	1.39Å	1.38Å	Aromatic
C9	N8	sing	1.31Å	1.33Å	Aromatic
C12	C10	doub	1.37Å	1.38Å	Aromatic
C10	C11	sing	1.39Å	1.38Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
N15	C13	sing	1.35Å	1.40Å
C13	O14	doub	1.22Å	1.23Å
N15	C16	sing	1.40Å	1.38Å
N15	HN15	sing	0.97Å	1.00Å
C17	C16	doub	1.39Å	1.48Å	Aromatic
C16	C21	sing	1.39Å	1.34Å	Aromatic
C17	N18	sing	1.32Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
N18	C19	doub	1.32Å	1.30Å	Aromatic
C19	O22	sing	1.36Å	1.37Å
C19	C20	sing	1.39Å	1.34Å	Aromatic
C21	C20	doub	1.38Å	1.43Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C23	O22	sing	1.43Å	1.42Å
C23	H23	sing	1.09Å	1.10Å
C23	H23A	sing	1.09Å	1.10Å
C23	H23B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C1	H1	109.5°	109.5°
C9	C1	H1A	109.5°	109.5°
C9	C1	H1B	109.5°	109.5°
C1	C9	N2	116.6°	118.6°
C1	C9	N8	114.0°	118.5°
H1	C1	H1A	109.4°	109.5°
H1	C1	H1B	109.5°	109.4°
H1A	C1	H1B	109.5°	109.5°
C9	N2	C3	114.7°	121.5°
N2	C9	N8	129.4°	122.9°
N2	C3	N4	117.8°	120.9°
N2	C3	C5	121.1°	118.2°
N4	C3	C5	121.1°	120.9°
C3	N4	HN4	109.5°	120.0°
C3	N4	HN4A	109.5°	120.0°
C3	C5	C6	118.9°	118.1°
C3	C5	C12	120.7°	122.0°
HN4	N4	HN4A	109.5°	120.0°
C6	C5	C12	120.4°	119.9°
C5	C6	N8	120.8°	118.9°
C5	C6	C7	119.3°	119.1°
C5	C12	C10	120.0°	120.0°
C5	C12	H12	120.0°	120.0°
N8	C6	C7	119.9°	122.0°
C6	N8	C9	115.2°	120.5°
C6	C7	C13	121.6°	120.4°
C6	C7	C11	120.2°	119.2°
C13	C7	C11	118.1°	120.5°
C7	C13	N15	116.4°	120.0°
C7	C13	O14	118.0°	120.0°
C7	C11	C10	120.1°	120.7°
C7	C11	H11	120.0°	119.7°
C12	C10	C11	120.0°	121.1°
C12	C10	H10	120.0°	119.5°
C10	C12	H12	120.0°	120.0°
C11	C10	H10	120.0°	119.5°
C10	C11	H11	120.0°	119.6°
N15	C13	O14	125.6°	120.0°
C13	N15	C16	126.9°	120.0°
C13	N15	HN15	116.6°	120.0°
C16	N15	HN15	116.5°	120.0°
N15	C16	C17	120.5°	120.4°
N15	C16	C21	125.4°	120.4°
C17	C16	C21	114.1°	119.2°
C16	C17	N18	119.4°	120.7°
C16	C17	H17	120.3°	119.6°
C16	C21	C20	125.3°	118.4°
C16	C21	H21	117.3°	120.8°
N18	C17	H17	120.3°	119.6°
C17	N18	C19	120.8°	121.7°
N18	C19	O22	123.4°	119.6°
N18	C19	C20	124.6°	120.8°
O22	C19	C20	111.9°	119.6°
C19	O22	C23	115.2°	117.0°
C19	C20	C21	115.7°	119.2°
C19	C20	H20	122.1°	120.4°
C21	C20	H20	122.2°	120.4°
C20	C21	H21	117.3°	120.8°
O22	C23	H23	109.5°	109.4°
O22	C23	H23A	109.5°	109.4°
O22	C23	H23B	109.5°	109.5°
H23	C23	H23A	109.5°	109.5°
H23	C23	H23B	109.5°	109.5°
H23A	C23	H23B	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C1	H1	H1A	120.0°	120.0°
C9	C1	H1	H1B	120.0°	120.0°
C9	C1	H1A	H1B	120.0°	120.0°
C1	C9	N2	N8	179.4°	180.0°
C1	C9	N2	C3	179.7°	180.0°
C1	C9	N8	C6	179.9°	180.0°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	C9	N2	0.0°	90.0°
H1	C1	C9	N8	179.6°	90.0°
H1A	C1	C9	N2	120.0°	150.0°
H1A	C1	C9	N8	60.5°	30.0°
H1B	C1	C9	N2	120.0°	30.0°
H1B	C1	C9	N8	59.5°	150.0°
C9	N2	C3	N4	179.8°	179.9°
C9	N2	C3	C5	0.6°	0.0°
N2	C9	N8	C6	0.7°	0.0°
N2	C3	N4	C5	179.6°	180.0°
N2	C3	N4	HN4	0.0°	0.0°
N2	C3	N4	HN4A	120.0°	180.0°
N2	C3	C5	C6	1.0°	0.0°
N2	C3	C5	C12	179.7°	180.0°
C3	N2	C9	N8	0.3°	0.0°
C3	N4	HN4	HN4A	120.0°	180.0°
N4	C3	C5	C6	179.5°	180.0°
N4	C3	C5	C12	0.2°	0.0°
C5	C3	N4	HN4	179.5°	180.0°
C5	C3	N4	HN4A	60.5°	0.1°
C3	C5	C6	C12	179.3°	180.0°
C3	C5	C6	N8	0.5°	0.1°
C3	C5	C6	C7	179.8°	180.0°
C3	C5	C12	C10	179.3°	180.0°
C3	C5	C12	H12	0.7°	0.0°
C5	C6	N8	C7	179.7°	179.9°
C5	C6	C7	C13	178.6°	180.0°
C5	C6	C7	C11	0.2°	0.1°
C5	C6	N8	C9	0.3°	0.1°
C6	C5	C12	C10	0.1°	0.0°
C6	C5	C12	H12	179.9°	180.0°
C12	C5	C6	N8	179.8°	180.0°
C12	C5	C6	C7	0.5°	0.1°
C5	C12	C10	H12	180.0°	180.0°
C5	C12	C10	C11	0.6°	0.0°
C5	C12	C10	H10	179.4°	179.9°
N8	C6	C7	C13	1.1°	0.1°
N8	C6	C7	C11	180.0°	180.0°
C6	C7	C13	C11	178.8°	180.0°
C7	C6	N8	C9	179.5°	179.9°
C6	C7	C11	C10	0.4°	0.0°
C6	C7	C11	H11	179.6°	179.9°
C6	C7	C13	N15	3.2°	180.0°
C6	C7	C13	O14	175.7°	0.0°
C13	C7	C11	C10	179.3°	180.0°
C13	C7	C11	H11	0.8°	0.1°
C7	C13	N15	O14	178.8°	180.0°
C7	C13	N15	C16	169.0°	175.3°
C7	C13	N15	HN15	11.0°	4.7°
C7	C11	C10	C12	0.8°	0.0°
C7	C11	C10	H11	180.0°	179.9°
C7	C11	C10	H10	179.2°	179.9°
C11	C7	C13	N15	177.9°	0.0°
C11	C7	C13	O14	3.2°	180.0°
C12	C10	C11	H10	180.0°	180.0°
C12	C10	C11	H11	179.2°	179.9°
C11	C10	C12	H12	179.4°	180.0°
H10	C10	C11	H11	0.8°	0.0°
H10	C10	C12	H12	0.6°	0.0°
C13	N15	C16	HN15	180.0°	180.0°
C13	N15	C16	C17	163.9°	144.8°
C13	N15	C16	C21	16.9°	35.0°
O14	C13	N15	C16	9.8°	4.7°
O14	C13	N15	HN15	170.2°	175.3°
N15	C16	C17	C21	179.3°	179.8°
N15	C16	C17	N18	179.2°	180.0°
N15	C16	C17	H17	0.7°	0.1°
N15	C16	C21	C20	179.1°	179.7°
N15	C16	C21	H21	0.9°	0.1°
HN15	N15	C16	C17	16.1°	35.2°
HN15	N15	C16	C21	163.1°	145.0°
C16	C17	N18	H17	180.0°	179.9°
C16	C17	N18	C19	0.6°	0.0°
C17	C16	C21	C20	1.7°	0.5°
C17	C16	C21	H21	178.3°	179.7°
C21	C16	C17	N18	1.5°	0.2°
C21	C16	C17	H17	178.5°	179.8°
C16	C21	C20	C19	0.2°	0.6°
C16	C21	C20	H21	180.0°	179.8°
C16	C21	C20	H20	179.8°	179.8°
C17	N18	C19	O22	178.2°	180.0°
C17	N18	C19	C20	2.8°	0.1°
H17	C17	N18	C19	179.4°	179.9°
N18	C19	O22	C20	176.0°	179.9°
N18	C19	C20	C21	2.5°	0.4°
N18	C19	C20	H20	177.5°	180.0°
N18	C19	O22	C23	100.3°	0.1°
O22	C19	C20	C21	178.4°	179.8°
O22	C19	C20	H20	1.6°	0.1°
C19	O22	C23	H23	180.0°	60.0°
C19	O22	C23	H23A	60.0°	60.0°
C19	O22	C23	H23B	60.0°	180.0°
C19	C20	C21	H20	180.0°	179.6°
C19	C20	C21	H21	179.8°	179.6°
C20	C19	O22	C23	83.7°	179.9°
H20	C20	C21	H21	0.2°	0.0°
O22	C23	H23	H23A	120.0°	119.9°
O22	C23	H23	H23B	120.0°	120.0°
O22	C23	H23A	H23B	120.0°	120.0°
H23	C23	H23A	H23B	120.0°	120.1°

Definition date:	2010-12-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3PS6