CE2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C7	sing	1.53Å	1.52Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
C12	H123	sing	1.09Å	1.11Å
C7	C5	sing	1.51Å	1.50Å
C7	C13	sing	1.53Å	1.53Å
C7	C14	sing	1.53Å	1.53Å
C5	C3	doub	1.35Å	1.37Å	Aromatic
C5	O8	sing	1.34Å	1.38Å	Aromatic
C3	C2	sing	1.42Å	1.45Å	Aromatic
C3	C6	sing	1.51Å	1.49Å
C2	O4	sing	1.36Å	1.28Å
C2	N1	doub	1.31Å	1.34Å	Aromatic
N1	O8	sing	1.21Å	1.47Å	Aromatic
C6	C11	sing	1.53Å	1.54Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C11	C25	sing	1.51Å	1.54Å
C11	N24	sing	1.47Å	1.50Å
C11	H11	sing	1.09Å	1.12Å
C25	O28	sing	1.27Å	1.26Å
C25	O27	doub	1.28Å	1.25Å
N24	H241	sing	1.01Å	1.02Å
N24	H242	sing	1.01Å	1.02Å
N24	H243	sing	1.01Å	1.02Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.12Å
C13	H133	sing	1.09Å	1.12Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.12Å
C14	H143	sing	1.09Å	1.11Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C12	H121	116.1°	109.5°
C7	C12	H122	109.8°	109.4°
C7	C12	H123	109.8°	109.5°
C12	C7	C5	116.1°	109.5°
C12	C7	C13	107.9°	109.4°
C12	C7	C14	109.0°	109.5°
H121	C12	H122	109.7°	109.4°
H121	C12	H123	109.8°	109.5°
H122	C12	H123	100.4°	109.5°
C5	C7	C13	111.1°	109.5°
C5	C7	C14	105.9°	109.5°
C7	C5	C3	134.8°	126.7°
C7	C5	O8	115.5°	126.7°
C13	C7	C14	106.3°	109.5°
C7	C13	H131	108.0°	109.5°
C7	C13	H132	112.8°	109.5°
C7	C13	H133	112.8°	109.5°
C7	C14	H141	109.0°	109.4°
C7	C14	H142	112.3°	109.5°
C7	C14	H143	112.4°	109.5°
C3	C5	O8	109.7°	106.6°
C5	C3	C2	106.1°	103.9°
C5	C3	C6	136.1°	128.1°
C5	O8	N1	108.3°	111.7°
C2	C3	C6	117.8°	128.0°
C3	C2	O4	125.1°	126.9°
C3	C2	N1	110.8°	106.3°
C3	C6	C11	109.9°	109.5°
C3	C6	H61	112.0°	109.4°
C3	C6	H62	112.0°	109.5°
O4	C2	N1	124.2°	126.8°
C2	N1	O8	105.1°	111.5°
C11	C6	H61	112.1°	109.4°
C11	C6	H62	112.0°	109.5°
C6	C11	C25	108.1°	109.4°
C6	C11	N24	113.0°	109.5°
C6	C11	H11	108.3°	109.5°
H61	C6	H62	98.4°	109.5°
C25	C11	N24	110.0°	109.5°
C25	C11	H11	111.4°	109.4°
C11	C25	O28	115.6°	120.0°
C11	C25	O27	118.3°	120.0°
N24	C11	H11	106.2°	109.5°
C11	N24	H241	113.0°	109.4°
C11	N24	H242	111.0°	109.5°
C11	N24	H243	111.0°	109.5°
O28	C25	O27	126.0°	120.0°
H241	N24	H242	110.9°	109.4°
H241	N24	H243	110.9°	109.4°
H242	N24	H243	99.3°	109.5°
H131	C13	H132	112.8°	109.4°
H131	C13	H133	112.8°	109.5°
H132	C13	H133	97.6°	109.4°
H141	C14	H142	112.4°	109.4°
H141	C14	H143	112.5°	109.5°
H142	C14	H143	98.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C12	H121	H122	125.2°	119.9°
C7	C12	H121	H123	125.3°	120.1°
C7	C12	H122	H123	115.6°	120.0°
C12	C7	C5	C13	123.8°	120.0°
C12	C7	C5	C14	121.1°	120.0°
C12	C7	C13	C14	116.8°	120.0°
C12	C7	C5	C3	53.8°	54.2°
C12	C7	C5	O8	126.8°	125.5°
C12	C7	C13	H131	180.0°	65.8°
C12	C7	C13	H132	54.7°	174.2°
C12	C7	C13	H133	54.7°	54.2°
C12	C7	C14	H141	180.0°	60.1°
C12	C7	C14	H142	54.7°	180.0°
C12	C7	C14	H143	54.7°	59.9°
H121	C12	H122	H123	115.6°	120.0°
H121	C12	C7	C5	180.0°	66.6°
H121	C12	C7	C13	54.5°	53.4°
H121	C12	C7	C14	60.6°	173.3°
H122	C12	C7	C5	54.8°	53.3°
H122	C12	C7	C13	70.7°	173.3°
H122	C12	C7	C14	174.3°	66.7°
H123	C12	C7	C5	54.7°	173.4°
H123	C12	C7	C13	179.8°	66.7°
H123	C12	C7	C14	64.8°	53.3°
C5	C7	C13	C14	114.8°	120.0°
C7	C5	C3	O8	179.4°	179.7°
C7	C5	C3	C2	176.8°	179.9°
C7	C5	C3	C6	3.0°	0.2°
C7	C5	O8	N1	177.5°	180.0°
C5	C7	C13	H131	51.6°	174.1°
C5	C7	C13	H132	73.7°	54.2°
C5	C7	C13	H133	176.9°	65.8°
C5	C7	C14	H141	54.4°	60.0°
C5	C7	C14	H142	179.7°	60.0°
C5	C7	C14	H143	70.9°	180.0°
C13	C7	C5	C3	177.6°	65.7°
C13	C7	C5	O8	3.0°	114.6°
C7	C13	H131	H132	125.3°	120.0°
C7	C13	H131	H133	125.3°	120.1°
C7	C13	H132	H133	118.7°	120.0°
C13	C7	C14	H141	63.9°	180.0°
C13	C7	C14	H142	61.4°	60.0°
C13	C7	C14	H143	170.8°	60.0°
C14	C7	C5	C3	67.3°	174.3°
C14	C7	C5	O8	112.0°	5.4°
C14	C7	C13	H131	63.2°	54.1°
C14	C7	C13	H132	171.5°	65.8°
C14	C7	C13	H133	62.1°	174.2°
C7	C14	H141	H142	125.2°	120.0°
C7	C14	H141	H143	125.3°	120.0°
C7	C14	H142	H143	118.3°	120.1°
C5	C3	C2	C6	179.8°	179.7°
C5	C3	C2	O4	177.8°	179.9°
C5	C3	C2	N1	2.3°	0.4°
C3	C5	O8	N1	2.0°	0.3°
C5	C3	C6	C11	102.8°	95.7°
C5	C3	C6	H61	131.9°	24.3°
C5	C3	C6	H62	22.4°	144.3°
O8	C5	C3	C2	2.6°	0.4°
O8	C5	C3	C6	177.7°	179.9°
C5	O8	N1	C2	0.5°	0.0°
C3	C2	O4	N1	179.9°	179.7°
C3	C2	N1	O8	1.1°	0.2°
C2	C3	C6	C11	77.4°	84.7°
C2	C3	C6	H61	47.9°	155.4°
C2	C3	C6	H62	157.3°	35.4°
C6	C3	C2	O4	2.0°	0.2°
C6	C3	C2	N1	177.9°	179.9°
C3	C6	C11	H61	125.3°	119.9°
C3	C6	C11	H62	125.2°	120.1°
C3	C6	H61	H62	117.9°	120.0°
C3	C6	C11	C25	163.3°	174.3°
C3	C6	C11	N24	74.8°	65.7°
C3	C6	C11	H11	42.5°	54.4°
O4	C2	N1	O8	179.0°	179.9°
C11	C6	H61	H62	118.0°	120.0°
C6	C11	C25	N24	123.7°	120.0°
C6	C11	C25	H11	118.8°	120.0°
C6	C11	N24	H11	118.5°	120.1°
C6	C11	C25	O28	58.3°	70.0°
C6	C11	C25	O27	123.9°	110.0°
C6	C11	N24	H241	180.0°	60.0°
C6	C11	N24	H242	54.7°	180.0°
C6	C11	N24	H243	54.7°	59.9°
H61	C6	C11	C25	38.0°	54.4°
H61	C6	C11	N24	159.9°	174.4°
H61	C6	C11	H11	82.8°	65.6°
H62	C6	C11	C25	71.5°	65.6°
H62	C6	C11	N24	50.4°	54.4°
H62	C6	C11	H11	167.7°	174.4°
C25	C11	N24	H11	120.6°	120.0°
C11	C25	O28	O27	177.6°	180.0°
C25	C11	N24	H241	59.2°	180.0°
C25	C11	N24	H242	66.1°	60.0°
C25	C11	N24	H243	175.5°	60.0°
N24	C11	C25	O28	177.9°	170.0°
N24	C11	C25	O27	0.2°	10.0°
C11	N24	H241	H242	125.3°	120.0°
C11	N24	H241	H243	125.3°	120.0°
C11	N24	H242	H243	116.8°	120.1°
H11	C11	C25	O28	60.5°	50.0°
H11	C11	C25	O27	117.3°	130.0°
H11	C11	N24	H241	61.5°	60.0°
H11	C11	N24	H242	173.2°	59.9°
H11	C11	N24	H243	63.8°	180.0°
H241	N24	H242	H243	116.7°	119.9°
H131	C13	H132	H133	118.6°	120.0°
H141	C14	H142	H143	118.4°	120.0°

Definition date:	2003-01-24
Last modified:	2020-05-27
Release status:	REL
Processing site:	RCSB
Derived from:	1NNK