NIP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.48Å
C2	C3	sing	1.39Å	1.40Å	Aromatic
C2	H2	sing	1.09Å	1.08Å
C3	N3	sing	1.42Å	1.46Å
C3	C4	doub	1.39Å	1.42Å	Aromatic
N3	O3A	sing	1.25Å	1.26Å
N3	O3B	doub	1.25Å	1.26Å
C4	O4	sing	1.37Å	1.41Å
C4	C5	sing	1.39Å	1.39Å	Aromatic
O4	HO4	sing	0.97Å	0.95Å
C5	I5	sing	2.09Å	2.07Å
C5	C6	doub	1.39Å	1.42Å	Aromatic
C6	H6	sing	1.09Å	1.08Å
C7	C8	sing	1.52Å	1.50Å
C7	H71	sing	1.10Å	1.10Å
C7	H72	sing	1.10Å	1.10Å
C8	O8	doub	1.23Å	1.24Å
C8	N9	sing	1.39Å	1.30Å
N9	C10	sing	1.44Å	1.41Å
N9	HN9	sing	1.02Å	1.00Å
C10	C11	sing	1.53Å	1.54Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	C12	sing	1.53Å	45.72Å
C11	H111	sing	1.10Å	1.10Å
C11	H112	sing	1.10Å	1.10Å
C12	C13	sing	1.53Å	0.00Å
C12	H121	sing	1.10Å	0.00Å
C12	H122	sing	1.10Å	0.00Å
C13	C14	sing	1.53Å	0.00Å
C13	H131	sing	1.10Å	0.00Å
C13	H132	sing	1.10Å	0.00Å
C14	C15	sing	1.53Å	0.00Å
C14	H141	sing	1.10Å	0.00Å
C14	H142	sing	1.10Å	0.00Å
C15	O15	doub	1.26Å	0.00Å
C15	O16	sing	1.26Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.6°	121.0°
C2	C1	C7	114.9°	119.5°
C1	C2	C3	120.2°	119.5°
C1	C2	H2	119.9°	120.1°
C6	C1	C7	126.5°	119.5°
C1	C6	C5	125.1°	119.5°
C1	C6	H6	117.4°	119.7°
C1	C7	C8	112.2°	113.3°
C1	C7	H71	108.6°	109.6°
C1	C7	H72	107.9°	109.8°
C3	C2	H2	119.9°	120.4°
C2	C3	N3	117.8°	119.1°
C2	C3	C4	118.6°	120.0°
N3	C3	C4	123.5°	121.0°
C3	N3	O3A	127.3°	118.9°
C3	N3	O3B	115.0°	118.9°
C3	C4	O4	119.5°	119.2°
C3	C4	C5	123.8°	120.0°
O3A	N3	O3B	116.3°	122.2°
O4	C4	C5	116.7°	120.7°
C4	O4	HO4	109.5°	109.9°
C4	C5	I5	123.8°	121.7°
C4	C5	C6	113.7°	120.0°
I5	C5	C6	122.5°	118.3°
C5	C6	H6	117.5°	120.8°
C8	C7	H71	108.6°	108.8°
C8	C7	H72	108.0°	108.6°
C7	C8	O8	120.8°	123.5°
C7	C8	N9	116.1°	111.5°
H71	C7	H72	111.6°	106.6°
O8	C8	N9	122.8°	124.9°
C8	N9	C10	120.4°	122.6°
C8	N9	HN9	119.8°	118.7°
C10	N9	HN9	119.8°	118.7°
N9	C10	C11	115.0°	110.7°
N9	C10	H101	107.7°	109.7°
N9	C10	H102	106.4°	108.6°
C11	C10	H101	107.7°	110.8°
C11	C10	H102	106.4°	109.4°
C10	C11	C12	102.1°	112.7°
C10	C11	H111	112.0°	108.5°
C10	C11	H112	113.6°	109.9°
H101	C10	H102	113.9°	107.5°
C12	C11	H111	112.0°	109.0°
C12	C11	H112	113.6°	109.6°
C11	C12	C13	90.0°	111.1°
C11	C12	H121	90.0°	109.4°
C11	C12	H122	90.0°	109.8°
H111	C11	H112	103.9°	107.1°
C13	C12	H121	90.0°	109.5°
C13	C12	H122	90.0°	109.8°
C12	C13	C14	90.0°	112.3°
C12	C13	H131	90.0°	109.8°
C12	C13	H132	90.0°	109.0°
H121	C12	H122	90.0°	107.1°
C14	C13	H131	90.0°	110.3°
C14	C13	H132	90.0°	108.5°
C13	C14	C15	90.0°	116.5°
C13	C14	H141	90.0°	109.4°
C13	C14	H142	90.0°	108.4°
H131	C13	H132	90.0°	106.7°
C15	C14	H141	90.0°	109.1°
C15	C14	H142	90.0°	106.3°
C14	C15	O15	90.0°	116.4°
C14	C15	O16	90.0°	114.2°
H141	C14	H142	90.0°	106.7°
O15	C15	O16	90.0°	129.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	177.7°	180.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	N3	178.4°	180.0°
C1	C2	C3	C4	4.3°	0.0°
C2	C1	C6	C5	1.7°	0.0°
C2	C1	C6	H6	178.2°	180.0°
C2	C1	C7	C8	99.0°	90.0°
C2	C1	C7	H71	21.0°	31.7°
C2	C1	C7	H72	142.2°	148.4°
C6	C1	C2	C3	4.0°	0.0°
C6	C1	C2	H2	176.0°	179.9°
C1	C6	C5	C4	0.3°	0.0°
C1	C6	C5	I5	178.9°	179.9°
C1	C6	C5	H6	180.0°	179.9°
C6	C1	C7	C8	83.2°	90.0°
C6	C1	C7	H71	156.8°	148.3°
C6	C1	C7	H72	35.6°	31.6°
C7	C1	C2	C3	178.0°	180.0°
C7	C1	C2	H2	2.0°	0.1°
C7	C1	C6	C5	179.5°	180.0°
C7	C1	C6	H6	0.5°	0.1°
C1	C7	C8	H71	120.0°	122.1°
C1	C7	C8	H72	118.8°	122.3°
C1	C7	H71	H72	118.9°	118.7°
C1	C7	C8	O8	88.4°	60.0°
C1	C7	C8	N9	84.7°	119.8°
C2	C3	N3	C4	177.2°	180.0°
C2	C3	N3	O3A	31.4°	0.1°
C2	C3	N3	O3B	163.0°	180.0°
C2	C3	C4	O4	176.7°	180.0°
C2	C3	C4	C5	2.2°	0.0°
H2	C2	C3	N3	1.6°	0.1°
H2	C2	C3	C4	175.7°	179.9°
C3	N3	O3A	O3B	165.5°	179.9°
N3	C3	C4	O4	0.5°	0.1°
N3	C3	C4	C5	179.4°	180.0°
C4	C3	N3	O3A	151.4°	180.0°
C4	C3	N3	O3B	14.2°	0.0°
C3	C4	O4	C5	179.0°	179.9°
C3	C4	O4	HO4	142.5°	179.6°
C3	C4	C5	I5	178.6°	179.9°
C3	C4	C5	C6	0.0°	0.0°
O4	C4	C5	I5	2.4°	0.1°
O4	C4	C5	C6	179.0°	180.0°
C5	C4	O4	HO4	38.5°	0.3°
C4	C5	I5	C6	178.5°	179.9°
C4	C5	C6	H6	179.7°	179.9°
I5	C5	C6	H6	1.1°	0.0°
C8	C7	H71	H72	118.9°	116.9°
C7	C8	O8	N9	172.7°	179.7°
C7	C8	N9	C10	172.4°	179.8°
C7	C8	N9	HN9	7.6°	0.3°
H71	C7	C8	O8	31.6°	62.2°
H71	C7	C8	N9	155.2°	118.1°
H72	C7	C8	O8	152.8°	177.8°
H72	C7	C8	N9	34.1°	2.5°
O8	C8	N9	C10	0.6°	0.0°
O8	C8	N9	HN9	179.4°	180.0°
C8	N9	C10	HN9	180.0°	180.0°
C8	N9	C10	C11	143.7°	90.0°
C8	N9	C10	H101	23.7°	147.4°
C8	N9	C10	H102	98.8°	30.2°
N9	C10	C11	H101	120.0°	121.9°
N9	C10	C11	H102	117.5°	119.7°
N9	C10	H101	H102	117.7°	117.9°
N9	C10	C11	C12	87.8°	62.0°
N9	C10	C11	H111	152.1°	177.3°
N9	C10	C11	H112	34.8°	60.6°
HN9	N9	C10	C11	36.3°	90.0°
HN9	N9	C10	H101	156.3°	32.6°
HN9	N9	C10	H102	81.2°	149.8°
C11	C10	H101	H102	117.7°	119.5°
C10	C11	C12	H111	120.0°	120.4°
C10	C11	C12	H112	122.7°	122.7°
C10	C11	H111	H112	123.0°	118.5°
C10	C11	C12	C13	90.0°	179.6°
C10	C11	C12	H121	90.0°	59.4°
C10	C11	C12	H122	90.0°	57.9°
H101	C10	C11	C12	32.2°	60.0°
H101	C10	C11	H111	87.9°	60.8°
H101	C10	C11	H112	154.8°	177.5°
H102	C10	C11	C12	154.6°	178.3°
H102	C10	C11	H111	34.6°	57.6°
H102	C10	C11	H112	82.7°	59.1°
C12	C11	H111	H112	123.0°	118.5°
C11	C12	C13	H121	90.0°	121.0°
C11	C12	C13	H122	90.0°	121.7°
C11	C12	H121	H122	90.0°	118.9°
C11	C12	C13	C14	90.0°	179.0°
C11	C12	C13	H131	90.0°	55.8°
C11	C12	C13	H132	90.0°	60.8°
H111	C11	C12	C13	90.0°	60.0°
H111	C11	C12	H121	90.0°	61.1°
H111	C11	C12	H122	90.0°	178.3°
H112	C11	C12	C13	90.0°	56.9°
H112	C11	C12	H121	90.0°	177.9°
H112	C11	C12	H122	90.0°	64.8°
C13	C12	H121	H122	90.0°	119.0°
C12	C13	C14	H131	90.0°	122.9°
C12	C13	C14	H132	90.0°	120.6°
C12	C13	H131	H132	90.0°	118.0°
C12	C13	C14	C15	90.0°	177.1°
C12	C13	C14	H141	90.0°	58.7°
C12	C13	C14	H142	90.0°	57.4°
H121	C12	C13	C14	90.0°	60.0°
H121	C12	C13	H131	90.0°	176.8°
H121	C12	C13	H132	90.0°	60.3°
H122	C12	C13	C14	90.0°	57.3°
H122	C12	C13	H131	90.0°	65.9°
H122	C12	C13	H132	90.0°	177.6°
C14	C13	H131	H132	90.0°	117.6°
C13	C14	C15	H141	90.0°	124.4°
C13	C14	C15	H142	90.0°	120.8°
C13	C14	H141	H142	90.0°	117.1°
C13	C14	C15	O15	90.0°	3.7°
C13	C14	C15	O16	90.0°	175.6°
H131	C13	C14	C15	90.0°	60.0°
H131	C13	C14	H141	90.0°	64.3°
H131	C13	C14	H142	90.0°	179.7°
H132	C13	C14	C15	90.0°	56.5°
H132	C13	C14	H141	90.0°	179.3°
H132	C13	C14	H142	90.0°	63.2°
C15	C14	H141	H142	90.0°	114.4°
C14	C15	O15	O16	90.0°	179.1°
H141	C14	C15	O15	90.0°	120.8°
H141	C14	C15	O16	90.0°	60.0°
H142	C14	C15	O15	90.0°	124.5°
H142	C14	C15	O16	90.0°	54.7°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1A6W