Z31

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.31Å	1.47Å
C1	H1	sing	1.08Å	1.08Å
C1	H1A	sing	1.08Å	1.08Å
C3	C2	sing	1.51Å	1.36Å
C2	H2	sing	1.08Å	1.08Å
N4	C3	sing	1.46Å	1.46Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C5	N4	sing	1.38Å	1.37Å
N4	HN4	sing	0.97Å	1.00Å
N9	C5	doub	1.30Å	1.33Å	Aromatic
C5	S6	sing	1.71Å	1.71Å	Aromatic
C7	S6	sing	1.76Å	1.71Å	Aromatic
C8	C7	doub	1.38Å	1.41Å	Aromatic
C7	C11	sing	1.41Å	1.37Å
N10	C8	sing	1.39Å	1.34Å
C8	N9	sing	1.31Å	1.35Å	Aromatic
N10	HN10	sing	0.97Å	1.00Å
N10	HN1A	sing	0.97Å	1.00Å
O22	C11	doub	1.22Å	1.36Å
C11	C12	sing	1.48Å	1.51Å
C12	C17	doub	1.41Å	1.43Å	Aromatic
C12	C13	sing	1.38Å	1.44Å	Aromatic
C13	C14	doub	1.40Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.42Å	1.46Å	Aromatic
C14	C18	sing	1.41Å	1.44Å	Aromatic
C16	C15	doub	1.41Å	1.42Å	Aromatic
C15	C21	sing	1.40Å	1.43Å	Aromatic
C17	C16	sing	1.36Å	1.43Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	C19	doub	1.36Å	1.43Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C19	C20	sing	1.39Å	1.43Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	C20	doub	1.36Å	1.43Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	H1	120.0°	120.0°
C2	C1	H1A	120.0°	120.0°
C1	C2	C3	121.7°	120.0°
C1	C2	H2	119.2°	120.0°
H1	C1	H1A	120.0°	120.0°
C3	C2	H2	119.2°	120.0°
C2	C3	N4	110.6°	109.5°
C2	C3	H3	109.1°	109.4°
C2	C3	H3A	109.1°	109.5°
N4	C3	H3	109.1°	109.5°
N4	C3	H3A	109.1°	109.5°
C3	N4	C5	119.6°	120.0°
C3	N4	HN4	106.2°	120.0°
H3	C3	H3A	109.8°	109.4°
C5	N4	HN4	106.2°	120.0°
N4	C5	N9	121.4°	124.6°
N4	C5	S6	123.8°	124.6°
N9	C5	S6	114.8°	110.8°
C5	N9	C8	111.6°	117.4°
C5	S6	C7	89.7°	90.5°
S6	C7	C8	110.2°	107.7°
S6	C7	C11	121.4°	126.2°
C8	C7	C11	128.5°	126.1°
C7	C8	N10	126.0°	123.2°
C7	C8	N9	113.7°	113.5°
C7	C11	O22	121.1°	120.0°
C7	C11	C12	121.7°	120.0°
N10	C8	N9	120.3°	123.2°
C8	N10	HN10	109.5°	120.0°
C8	N10	HN1A	109.4°	120.0°
HN10	N10	HN1A	109.4°	120.0°
O22	C11	C12	117.2°	120.0°
C11	C12	C17	119.1°	119.8°
C11	C12	C13	121.8°	119.7°
C17	C12	C13	119.1°	120.5°
C12	C17	C16	120.7°	120.9°
C12	C17	H17	119.6°	119.6°
C12	C13	C14	120.6°	119.5°
C12	C13	H13	119.7°	120.3°
C14	C13	H13	119.7°	120.3°
C13	C14	C15	119.3°	119.5°
C13	C14	C18	121.0°	121.1°
C15	C14	C18	119.7°	119.4°
C14	C15	C16	119.7°	119.6°
C14	C15	C21	119.5°	119.3°
C14	C18	C19	119.8°	119.7°
C14	C18	H18	120.1°	120.1°
C16	C15	C21	120.8°	121.1°
C15	C16	C17	120.5°	120.0°
C15	C16	H16	119.8°	120.0°
C15	C21	C20	120.0°	119.8°
C15	C21	H21	120.0°	120.1°
C17	C16	H16	119.7°	120.0°
C16	C17	H17	119.7°	119.6°
C19	C18	H18	120.1°	120.2°
C18	C19	C20	120.4°	121.0°
C18	C19	H19	119.8°	119.6°
C20	C19	H19	119.8°	119.5°
C19	C20	C21	120.5°	121.0°
C19	C20	H20	119.7°	119.5°
C21	C20	H20	119.7°	119.5°
C20	C21	H21	120.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	H1	H1A	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	N4	85.3°	125.0°
C1	C2	C3	H3	154.7°	115.0°
C1	C2	C3	H3A	34.7°	5.0°
H1	C1	C2	C3	0.0°	0.1°
H1	C1	C2	H2	180.0°	180.0°
H1A	C1	C2	C3	180.0°	179.8°
H1A	C1	C2	H2	0.0°	0.2°
C2	C3	N4	H3	120.0°	120.0°
C2	C3	N4	H3A	120.0°	120.0°
C2	C3	H3	H3A	119.5°	120.0°
C2	C3	N4	C5	116.4°	180.0°
C2	C3	N4	HN4	3.6°	0.0°
H2	C2	C3	N4	94.7°	55.0°
H2	C2	C3	H3	25.4°	65.0°
H2	C2	C3	H3A	145.4°	175.0°
N4	C3	H3	H3A	119.5°	120.0°
C3	N4	C5	HN4	120.0°	180.0°
C3	N4	C5	N9	167.4°	0.3°
C3	N4	C5	S6	13.0°	180.0°
H3	C3	N4	C5	123.6°	60.0°
H3	C3	N4	HN4	116.4°	120.0°
H3A	C3	N4	C5	3.6°	60.0°
H3A	C3	N4	HN4	123.6°	120.0°
N4	C5	N9	S6	179.6°	179.7°
N4	C5	S6	C7	179.0°	180.0°
N4	C5	N9	C8	179.3°	179.8°
HN4	N4	C5	N9	72.5°	179.7°
HN4	N4	C5	S6	107.0°	0.0°
N9	C5	S6	C7	0.6°	0.3°
C5	N9	C8	C7	0.3°	0.5°
C5	N9	C8	N10	179.7°	179.7°
C5	S6	C7	C8	0.7°	0.0°
C5	S6	C7	C11	178.7°	180.0°
S6	C5	N9	C8	0.2°	0.5°
S6	C7	C8	C11	179.3°	180.0°
S6	C7	C8	N10	179.9°	180.0°
S6	C7	C8	N9	0.7°	0.2°
S6	C7	C11	O22	178.9°	173.5°
S6	C7	C11	C12	0.3°	6.5°
C7	C8	N10	N9	179.3°	179.8°
C7	C8	N10	HN10	179.3°	0.0°
C7	C8	N10	HN1A	60.7°	180.0°
C8	C7	C11	O22	0.4°	6.6°
C8	C7	C11	C12	179.0°	173.5°
C11	C7	C8	N10	0.8°	0.0°
C11	C7	C8	N9	178.6°	179.7°
C7	C11	O22	C12	178.7°	179.9°
C7	C11	C12	C17	129.8°	151.9°
C7	C11	C12	C13	49.0°	28.4°
C8	N10	HN10	HN1A	120.0°	180.0°
N9	C8	N10	HN10	0.0°	179.7°
N9	C8	N10	HN1A	120.0°	0.3°
O22	C11	C12	C17	48.8°	28.0°
O22	C11	C12	C13	132.3°	151.7°
C11	C12	C17	C13	178.9°	179.7°
C11	C12	C13	C14	178.5°	180.0°
C11	C12	C13	H13	1.4°	0.0°
C11	C12	C17	C16	178.8°	179.7°
C11	C12	C17	H17	1.2°	0.0°
C17	C12	C13	C14	0.3°	0.3°
C17	C12	C13	H13	179.7°	179.7°
C12	C17	C16	C15	0.2°	0.5°
C12	C17	C16	H17	180.0°	179.7°
C12	C17	C16	H16	179.8°	179.8°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.2°	0.1°
C12	C13	C14	C18	179.6°	180.0°
C13	C12	C17	C16	0.1°	0.5°
C13	C12	C17	H17	179.9°	179.8°
C13	C14	C15	C18	179.8°	180.0°
C13	C14	C15	C16	0.1°	0.0°
C13	C14	C15	C21	179.7°	180.0°
C13	C14	C18	C19	179.7°	180.0°
C13	C14	C18	H18	0.3°	0.1°
H13	C13	C14	C15	179.8°	180.0°
H13	C13	C14	C18	0.4°	0.0°
C14	C15	C16	C21	179.8°	180.0°
C14	C15	C16	C17	0.3°	0.3°
C14	C15	C16	H16	179.7°	180.0°
C15	C14	C18	C19	0.1°	0.0°
C15	C14	C18	H18	179.9°	180.0°
C14	C15	C21	C20	0.0°	0.0°
C14	C15	C21	H21	179.9°	180.0°
C18	C14	C15	C16	179.9°	180.0°
C18	C14	C15	C21	0.1°	0.0°
C14	C18	C19	H18	180.0°	180.0°
C14	C18	C19	C20	0.0°	0.0°
C14	C18	C19	H19	180.0°	180.0°
C15	C16	C17	H16	180.0°	179.7°
C15	C16	C17	H17	179.8°	179.8°
C16	C15	C21	C20	179.9°	180.0°
C16	C15	C21	H21	0.1°	0.1°
C21	C15	C16	C17	179.5°	179.8°
C21	C15	C16	H16	0.5°	0.0°
C15	C21	C20	C19	0.0°	0.0°
C15	C21	C20	H21	180.0°	180.0°
C15	C21	C20	H20	180.0°	180.0°
H16	C16	C17	H17	0.2°	0.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.1°	0.1°
C18	C19	C20	H20	180.0°	180.0°
H18	C18	C19	C20	180.0°	179.9°
H18	C18	C19	H19	0.0°	0.0°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	H21	180.0°	179.9°
H19	C19	C20	C21	180.0°	180.0°
H19	C19	C20	H20	0.0°	0.0°
H20	C20	C21	H21	0.0°	0.1°

Release date:	2012-10-26
Definition date:	2011-03-25
Last modified:	2012-10-26
Release status:	REL
Processing site:	RCSB
Derived from:	3R8U