04B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.38Å	1.41Å	Aromatic
C4	C5	sing	1.38Å	1.42Å	Aromatic
C3	C2	sing	1.38Å	1.42Å	Aromatic
C5	C6	doub	1.38Å	1.41Å	Aromatic
N22	C8	sing	1.47Å	1.46Å
O13	C12	sing	1.43Å	1.45Å
C11	C10	sing	1.53Å	1.57Å
C8	C7	sing	1.53Å	1.55Å
C8	C9	sing	1.53Å	1.57Å
C12	C10	sing	1.53Å	1.57Å
C6	C7	sing	1.51Å	1.51Å
C6	C1	sing	1.38Å	1.42Å	Aromatic
C2	C1	doub	1.38Å	1.41Å	Aromatic
C10	C9	sing	1.53Å	1.58Å
C9	O20	sing	1.43Å	1.45Å
N22	H28	sing	1.01Å	1.00Å
C8	H29	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
O20	H1	sing	0.97Å	0.95Å
C10	H32	sing	1.09Å	1.10Å
C11	H35	sing	1.09Å	1.10Å
C11	H36	sing	1.09Å	1.10Å
C11	H37	sing	1.09Å	1.10Å
C12	H38	sing	1.09Å	1.10Å
C12	H39	sing	1.09Å	1.10Å
O13	H40	sing	0.97Å	0.95Å
C7	H45	sing	1.09Å	1.10Å
C7	H46	sing	1.09Å	1.10Å
C5	H47	sing	1.08Å	1.08Å
C4	H48	sing	1.08Å	1.08Å
C3	H49	sing	1.08Å	1.08Å
C2	H50	sing	1.08Å	1.08Å
C1	H51	sing	1.08Å	1.08Å
N22	H2	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	119.9°	120.0°
C4	C3	C2	120.0°	120.0°
C3	C4	H48	120.1°	120.0°
C4	C3	H49	120.0°	120.0°
C4	C5	C6	120.2°	120.0°
C4	C5	H47	119.9°	120.0°
C5	C4	H48	120.1°	120.0°
C3	C2	C1	119.9°	120.0°
C2	C3	H49	120.0°	120.0°
C3	C2	H50	120.0°	120.0°
C5	C6	C7	120.2°	119.9°
C5	C6	C1	119.5°	120.0°
C6	C5	H47	119.9°	120.0°
N22	C8	C7	107.7°	109.4°
N22	C8	C9	110.5°	109.5°
C8	N22	H28	109.5°	111.0°
N22	C8	H29	110.3°	109.4°
C8	N22	H2	109.4°	111.0°
O13	C12	C10	110.8°	109.4°
O13	C12	H38	109.1°	109.5°
O13	C12	H39	109.2°	109.5°
C12	O13	H40	109.5°	114.0°
C11	C10	C12	106.4°	109.5°
C11	C10	C9	111.6°	109.4°
C11	C10	H32	108.7°	109.5°
C10	C11	H35	109.5°	109.4°
C10	C11	H36	109.5°	109.5°
C10	C11	H37	109.5°	109.5°
C7	C8	C9	110.3°	109.5°
C8	C7	C6	117.5°	109.5°
C7	C8	H29	109.1°	109.5°
C8	C7	H45	107.4°	109.5°
C8	C7	H46	107.4°	109.5°
C8	C9	C10	116.2°	109.4°
C8	C9	O20	107.9°	109.5°
C9	C8	H29	108.9°	109.5°
C8	C9	H3	107.5°	109.4°
C12	C10	C9	112.7°	109.5°
C12	C10	H32	108.8°	109.5°
C10	C12	H38	109.2°	109.5°
C10	C12	H39	109.1°	109.5°
C7	C6	C1	120.2°	120.0°
C6	C7	H45	107.4°	109.4°
C6	C7	H46	107.4°	109.5°
C6	C1	C2	120.2°	120.0°
C6	C1	H51	119.9°	120.0°
C1	C2	H50	120.0°	120.0°
C2	C1	H51	119.9°	120.0°
C10	C9	O20	108.8°	109.5°
C10	C9	H3	107.3°	109.5°
C9	C10	H32	108.5°	109.4°
O20	C9	H3	108.9°	109.5°
C9	O20	H1	109.5°	114.0°
H28	N22	H2	109.5°	111.0°
H35	C11	H36	109.5°	109.5°
H35	C11	H37	109.4°	109.5°
H36	C11	H37	109.4°	109.4°
H38	C12	H39	109.5°	109.5°
H45	C7	H46	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H48	180.0°	180.0°
C4	C3	C2	H49	180.0°	179.9°
C3	C4	C5	C6	1.1°	0.0°
C4	C3	C2	C1	1.4°	0.1°
C3	C4	C5	H47	178.9°	180.0°
C4	C3	C2	H50	178.6°	180.0°
C5	C4	C3	C2	2.1°	0.1°
C4	C5	C6	H47	180.0°	179.9°
C4	C5	C6	C7	172.6°	180.0°
C4	C5	C6	C1	5.0°	0.4°
C5	C4	C3	H49	177.8°	180.0°
C3	C2	C1	C6	2.5°	0.5°
C3	C2	C1	H50	180.0°	179.9°
C2	C3	C4	H48	177.8°	179.9°
C3	C2	C1	H51	177.5°	179.8°
C5	C6	C7	C8	11.1°	89.7°
C5	C6	C7	C1	177.6°	179.6°
C5	C6	C1	C2	5.7°	0.6°
C5	C6	C7	H45	110.1°	150.3°
C5	C6	C7	H46	132.2°	30.3°
C6	C5	C4	H48	178.9°	180.0°
C5	C6	C1	H51	174.3°	179.7°
N22	C8	C7	C9	120.7°	120.0°
N22	C8	C7	H29	119.8°	119.9°
N22	C8	C9	H29	121.3°	120.0°
N22	C8	C7	C6	103.1°	64.9°
N22	C8	C9	C10	76.2°	58.2°
N22	C8	C9	O20	46.3°	61.8°
C8	N22	H28	H2	120.0°	123.9°
N22	C8	C9	H3	163.6°	178.2°
N22	C8	C7	H45	18.1°	55.0°
N22	C8	C7	H46	135.8°	175.0°
O13	C12	C10	C11	60.7°	65.0°
O13	C12	C10	H38	120.2°	120.0°
O13	C12	C10	H39	120.2°	120.0°
O13	C12	C10	C9	176.7°	175.0°
O13	C12	C10	H32	56.3°	55.0°
O13	C12	H38	H39	119.4°	120.0°
C11	C10	C9	C8	40.5°	175.0°
C11	C10	C12	C9	122.7°	120.0°
C11	C10	C12	H32	116.9°	120.1°
C11	C10	C9	H32	119.7°	120.0°
C11	C10	C9	O20	162.5°	55.0°
C11	C10	C9	H3	79.8°	65.1°
C10	C11	H35	H36	120.0°	120.0°
C10	C11	H35	H37	120.0°	120.0°
C10	C11	H36	H37	120.0°	120.0°
C11	C10	C12	H38	59.5°	175.0°
C11	C10	C12	H39	179.1°	54.9°
C7	C8	C9	H29	119.7°	120.0°
C8	C7	C6	H45	121.2°	120.0°
C8	C7	C6	H46	121.2°	120.0°
C8	C7	C6	C1	171.3°	90.0°
C7	C8	C9	C10	164.8°	178.2°
C7	C8	C9	O20	72.7°	58.2°
C7	C8	N22	H28	180.0°	173.9°
C7	C8	C9	H3	44.6°	61.9°
C8	C7	H45	H46	116.4°	120.0°
C7	C8	N22	H2	60.0°	62.2°
C8	C9	C10	C12	79.2°	65.0°
C9	C8	C7	C6	136.2°	175.1°
C8	C9	C10	O20	122.0°	120.0°
C8	C9	C10	H3	120.3°	119.9°
C8	C9	O20	H3	116.4°	120.0°
C9	C8	N22	H28	59.4°	66.1°
C8	C9	O20	H1	180.0°	60.0°
C8	C9	C10	H32	160.2°	55.0°
C9	C8	C7	H45	102.6°	65.0°
C9	C8	C7	H46	15.1°	55.0°
C9	C8	N22	H2	60.6°	57.9°
C12	C10	C9	H32	120.5°	120.0°
C12	C10	C9	O20	42.8°	175.0°
C12	C10	C9	H3	160.5°	54.9°
C12	C10	C11	H35	180.0°	64.8°
C12	C10	C11	H36	60.0°	55.2°
C12	C10	C11	H37	60.0°	175.2°
C10	C12	H38	H39	119.4°	120.0°
C10	C12	O13	H40	180.0°	180.0°
C7	C6	C1	C2	171.9°	179.8°
C6	C7	C8	H29	16.7°	55.0°
C6	C7	H45	H46	116.3°	120.0°
C7	C6	C5	H47	7.3°	0.1°
C7	C6	C1	H51	8.1°	0.1°
C6	C1	C2	H51	180.0°	179.7°
C1	C6	C7	H45	67.5°	30.0°
C1	C6	C7	H46	50.2°	150.0°
C1	C6	C5	H47	175.1°	179.7°
C6	C1	C2	H50	177.5°	179.7°
C1	C2	C3	H49	178.5°	179.8°
C10	C9	O20	H3	116.7°	120.0°
C10	C9	C8	H29	45.1°	61.8°
C10	C9	O20	H1	53.1°	60.0°
C9	C10	C11	H35	56.6°	175.2°
C9	C10	C11	H36	176.7°	64.8°
C9	C10	C11	H37	63.4°	55.2°
C9	C10	C12	H38	63.2°	55.0°
C9	C10	C12	H39	56.4°	65.0°
O20	C9	C8	H29	167.6°	178.2°
O20	C9	C10	H32	77.7°	65.0°
H28	N22	C8	H29	61.0°	54.0°
H29	C8	C9	H3	75.1°	58.2°
H29	C8	C7	H45	137.9°	175.0°
H29	C8	C7	H46	104.5°	65.1°
H29	C8	N22	H2	179.0°	177.9°
H3	C9	O20	H1	63.6°	180.0°
H3	C9	C10	H32	40.0°	174.9°
H32	C10	C11	H35	63.0°	55.2°
H32	C10	C11	H36	57.0°	175.3°
H32	C10	C11	H37	177.0°	64.8°
H32	C10	C12	H38	176.4°	64.9°
H32	C10	C12	H39	64.0°	175.0°
H35	C11	H36	H37	119.9°	120.1°
H38	C12	O13	H40	59.8°	60.0°
H39	C12	O13	H40	59.8°	60.0°
H47	C5	C4	H48	1.0°	0.0°
H48	C4	C3	H49	2.2°	0.0°
H49	C3	C2	H50	1.4°	0.1°
H50	C2	C1	H51	2.5°	0.0°

Definition date:	2011-12-27
Last modified:	2012-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	3UN4