NAT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.46Å	Aromatic
C1	C6	sing	1.38Å	1.45Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.38Å	1.44Å	Aromatic
C2	C7	sing	1.51Å	1.48Å
C3	C4	doub	1.39Å	1.46Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.39Å	1.45Å	Aromatic
C4	O13	sing	1.36Å	1.35Å
C5	C6	doub	1.38Å	1.45Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	N8	sing	1.47Å	1.47Å
C7	C12	sing	1.52Å	1.51Å
C7	H7	sing	1.09Å	1.10Å
N8	C9	sing	1.35Å	1.35Å
N8	HN8	sing	0.97Å	1.00Å
C9	N10	sing	1.34Å	1.34Å
C9	S20	doub	1.71Å	1.67Å
N10	C11	sing	1.36Å	1.46Å
N10	HN10	sing	0.97Å	1.00Å
C11	C12	doub	1.35Å	1.35Å
C11	C18	sing	1.51Å	1.51Å
C12	C14	sing	1.41Å	1.50Å
O13	HO13	sing	0.97Å	0.95Å
C14	O15	sing	1.35Å	1.35Å
C14	O19	doub	1.22Å	1.20Å
O15	C16	sing	1.43Å	1.48Å
C16	C17	sing	1.53Å	1.54Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H173	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
C18	H183	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.5°	120.1°
C2	C1	H1	119.3°	119.9°
C1	C2	C3	121.3°	120.1°
C1	C2	C7	119.9°	120.0°
C6	C1	H1	119.2°	120.0°
C1	C6	C5	116.7°	120.0°
C1	C6	H6	121.7°	120.0°
C3	C2	C7	118.7°	120.0°
C2	C3	C4	117.5°	119.9°
C2	C3	H3	121.3°	120.0°
C2	C7	N8	112.8°	108.0°
C2	C7	C12	111.9°	108.3°
C2	C7	H7	106.6°	107.8°
C4	C3	H3	121.3°	120.1°
C3	C4	C5	121.1°	119.9°
C3	C4	O13	119.6°	120.0°
C5	C4	O13	119.3°	120.1°
C4	C5	C6	121.9°	120.0°
C4	C5	H5	119.1°	120.1°
C4	O13	HO13	109.5°	106.9°
C6	C5	H5	119.1°	120.0°
C5	C6	H6	121.6°	120.0°
N8	C7	C12	113.0°	116.9°
N8	C7	H7	105.4°	108.0°
C7	N8	C9	124.4°	118.5°
C7	N8	HN8	117.8°	120.8°
C12	C7	H7	106.4°	107.6°
C7	C12	C11	118.9°	117.8°
C7	C12	C14	117.5°	121.1°
C9	N8	HN8	117.8°	120.7°
N8	C9	N10	119.0°	122.1°
N8	C9	S20	121.7°	119.0°
N10	C9	S20	119.2°	118.9°
C9	N10	C11	121.8°	123.8°
C9	N10	HN10	119.1°	118.2°
C11	N10	HN10	119.1°	118.1°
N10	C11	C12	120.4°	121.0°
N10	C11	C18	113.1°	119.5°
C12	C11	C18	126.5°	119.5°
C11	C12	C14	123.6°	121.1°
C11	C18	H181	109.5°	109.4°
C11	C18	H182	109.4°	109.5°
C11	C18	H183	109.5°	109.4°
C12	C14	O15	117.4°	120.0°
C12	C14	O19	120.0°	120.0°
O15	C14	O19	122.6°	120.0°
C14	O15	C16	127.7°	106.8°
O15	C16	C17	110.8°	109.5°
O15	C16	H161	109.0°	109.4°
O15	C16	H162	108.7°	109.5°
C17	C16	H161	109.0°	109.5°
C17	C16	H162	108.8°	109.5°
C16	C17	H171	109.5°	109.5°
C16	C17	H172	109.4°	109.5°
C16	C17	H173	109.5°	109.5°
H161	C16	H162	110.5°	109.4°
H171	C17	H172	109.5°	109.5°
H171	C17	H173	109.4°	109.5°
H172	C17	H173	109.5°	109.5°
H181	C18	H182	109.5°	109.5°
H181	C18	H183	109.5°	109.5°
H182	C18	H183	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	C7	177.6°	179.8°
C1	C2	C3	C4	0.7°	0.5°
C1	C2	C3	H3	179.3°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C2	C1	C6	H6	179.9°	180.0°
C1	C2	C7	N8	54.8°	39.9°
C1	C2	C7	C12	74.0°	87.5°
C1	C2	C7	H7	170.0°	156.4°
C6	C1	C2	C3	1.3°	0.2°
C6	C1	C2	C7	179.0°	180.0°
C1	C6	C5	C4	1.6°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	178.4°	179.9°
H1	C1	C2	C3	178.6°	179.7°
H1	C1	C2	C7	1.0°	0.1°
H1	C1	C6	C5	179.8°	180.0°
H1	C1	C6	H6	0.2°	0.1°
C2	C3	C4	H3	180.0°	179.6°
C2	C3	C4	C5	1.1°	0.5°
C2	C3	C4	O13	177.6°	179.8°
C3	C2	C7	N8	122.9°	140.3°
C3	C2	C7	C12	108.3°	92.3°
C3	C2	C7	H7	7.7°	23.8°
C7	C2	C3	C4	178.3°	179.7°
C7	C2	C3	H3	1.6°	0.2°
C2	C7	N8	C12	128.2°	122.3°
C2	C7	N8	H7	116.0°	116.3°
C2	C7	C12	H7	116.1°	116.3°
C2	C7	N8	C9	112.8°	121.8°
C2	C7	N8	HN8	67.2°	57.9°
C2	C7	C12	C11	111.4°	121.7°
C2	C7	C12	C14	65.6°	58.1°
C3	C4	C5	O13	178.6°	179.7°
C3	C4	C5	C6	2.3°	0.3°
C3	C4	C5	H5	177.7°	179.8°
C3	C4	O13	HO13	95.0°	89.8°
H3	C3	C4	C5	179.0°	179.9°
H3	C3	C4	O13	2.4°	0.2°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	178.4°	180.0°
C5	C4	O13	HO13	83.7°	89.9°
O13	C4	C5	C6	176.4°	180.0°
O13	C4	C5	H5	3.7°	0.1°
H5	C5	C6	H6	1.7°	0.1°
N8	C7	C12	H7	115.2°	121.6°
C7	N8	C9	HN8	180.0°	179.8°
C7	N8	C9	N10	4.0°	0.3°
C7	N8	C9	S20	177.9°	179.7°
N8	C7	C12	C11	17.3°	0.4°
N8	C7	C12	C14	165.7°	179.8°
C12	C7	N8	C9	15.4°	0.5°
C12	C7	N8	HN8	164.6°	179.8°
C7	C12	C11	N10	8.8°	0.2°
C7	C12	C11	C14	176.8°	179.8°
C7	C12	C11	C18	171.4°	179.8°
C7	C12	C14	O15	164.7°	7.2°
C7	C12	C14	O19	14.6°	172.8°
H7	C7	N8	C9	131.2°	121.8°
H7	C7	N8	HN8	48.8°	58.4°
H7	C7	C12	C11	132.4°	122.0°
H7	C7	C12	C14	50.5°	58.2°
N8	C9	N10	S20	178.2°	179.9°
N8	C9	N10	C11	6.5°	0.0°
N8	C9	N10	HN10	173.4°	180.0°
HN8	N8	C9	N10	176.1°	180.0°
HN8	N8	C9	S20	2.1°	0.1°
C9	N10	C11	HN10	180.0°	180.0°
C9	N10	C11	C12	3.8°	0.0°
C9	N10	C11	C18	176.0°	180.0°
S20	C9	N10	C11	171.7°	179.9°
S20	C9	N10	HN10	8.3°	0.1°
N10	C11	C12	C18	179.8°	180.0°
N10	C11	C12	C14	174.3°	180.0°
N10	C11	C18	H181	161.3°	95.6°
N10	C11	C18	H182	78.8°	24.4°
N10	C11	C18	H183	41.2°	144.4°
HN10	N10	C11	C12	176.2°	180.0°
HN10	N10	C11	C18	4.0°	0.0°
C11	C12	C14	O15	12.2°	173.0°
C11	C12	C14	O19	168.5°	7.0°
C12	C11	C18	H181	18.5°	84.3°
C12	C11	C18	H182	101.4°	155.6°
C12	C11	C18	H183	138.6°	35.6°
C18	C11	C12	C14	5.5°	0.0°
C11	C18	H181	H182	120.0°	120.0°
C11	C18	H181	H183	120.0°	119.9°
C11	C18	H182	H183	120.0°	120.0°
C12	C14	O15	O19	179.3°	180.0°
C12	C14	O15	C16	178.2°	179.9°
C14	O15	C16	C17	175.0°	180.0°
C14	O15	C16	H161	55.0°	60.0°
C14	O15	C16	H162	65.5°	59.9°
O19	C14	O15	C16	2.5°	0.1°
O15	C16	C17	H161	120.0°	120.0°
O15	C16	C17	H162	119.4°	120.1°
O15	C16	H161	H162	119.4°	120.0°
O15	C16	C17	H171	169.9°	60.0°
O15	C16	C17	H172	70.1°	60.1°
O15	C16	C17	H173	49.9°	179.9°
C17	C16	H161	H162	119.5°	120.0°
C16	C17	H171	H172	120.0°	120.0°
C16	C17	H171	H173	120.0°	120.0°
C16	C17	H172	H173	120.0°	120.0°
H161	C16	C17	H171	49.9°	60.0°
H161	C16	C17	H172	169.9°	180.0°
H161	C16	C17	H173	70.1°	60.0°
H162	C16	C17	H171	70.7°	179.9°
H162	C16	C17	H172	49.3°	60.0°
H162	C16	C17	H173	169.3°	60.0°
H171	C17	H172	H173	120.0°	120.0°
H181	C18	H182	H183	120.0°	120.1°

Definition date:	2003-07-21
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1Q0B