DJK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C51	C11	doub	1.49Å	1.55Å
C51	H511	sing	1.08Å	1.10Å
C51	H512	sing	1.08Å	1.10Å
C11	C10	sing	1.52Å	1.52Å
C11	H111	sing	1.10Å	1.10Å
C10	O61	doub	1.23Å	1.21Å
C10	N11	sing	1.40Å	1.33Å
N11	C9	sing	1.39Å	1.37Å
N11	HN11	sing	1.03Å	1.00Å
C9	C8	doub	1.39Å	1.41Å	Aromatic
C9	C13	sing	1.39Å	1.40Å	Aromatic
C8	C7	sing	1.41Å	1.41Å	Aromatic
C8	H8	sing	1.09Å	1.08Å
C13	C17	doub	1.40Å	1.39Å	Aromatic
C13	H13	sing	1.09Å	1.08Å
C17	C18	sing	1.39Å	1.39Å	Aromatic
C17	H17	sing	1.09Å	1.08Å
C18	N2	doub	1.34Å	1.35Å	Aromatic
C18	C7	sing	1.40Å	1.40Å	Aromatic
C7	C6	doub	1.39Å	1.41Å	Aromatic
C6	N3	sing	1.35Å	1.35Å	Aromatic
C6	N1	sing	1.42Å	1.36Å
N3	C19	doub	1.34Å	1.35Å	Aromatic
C19	N2	sing	1.35Å	1.35Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
N1	C5	sing	1.40Å	1.37Å
N1	HN1	sing	1.01Å	1.00Å
C5	C4	doub	1.40Å	1.41Å	Aromatic
C5	C20	sing	1.40Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.41Å	Aromatic
C4	H4	sing	1.09Å	1.08Å
C20	C21	doub	1.40Å	1.39Å	Aromatic
C20	H20	sing	1.09Å	1.08Å
C21	C22	sing	1.39Å	1.39Å	Aromatic
C21	H21	sing	1.09Å	1.08Å
C22	C3	doub	1.39Å	1.39Å	Aromatic
C22	H22	sing	1.09Å	1.08Å
C3	BR	sing	1.89Å	1.90Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C51	H511	109.5°	119.8°
C11	C51	H512	109.5°	120.9°
C51	C11	C10	115.1°	109.1°
C51	C11	H111	107.6°	110.3°
H511	C51	H512	109.5°	118.5°
C10	C11	H111	107.6°	107.9°
C11	C10	O61	120.3°	120.6°
C11	C10	N11	117.8°	112.7°
O61	C10	N11	121.7°	126.7°
C10	N11	C9	125.7°	128.2°
C10	N11	HN11	117.2°	115.8°
C9	N11	HN11	117.2°	116.0°
N11	C9	C8	123.5°	120.3°
N11	C9	C13	117.4°	120.1°
C8	C9	C13	119.0°	119.6°
C9	C8	C7	120.5°	120.0°
C9	C8	H8	119.8°	118.8°
C9	C13	C17	121.0°	120.1°
C9	C13	H13	119.5°	120.7°
C7	C8	H8	119.8°	121.2°
C8	C7	C18	119.2°	121.0°
C8	C7	C6	122.1°	122.9°
C17	C13	H13	119.5°	119.2°
C13	C17	C18	119.5°	121.6°
C13	C17	H17	120.2°	118.7°
C18	C17	H17	120.3°	119.7°
C17	C18	N2	119.7°	120.7°
C17	C18	C7	120.8°	117.8°
N2	C18	C7	119.5°	121.5°
C18	N2	C19	120.1°	116.7°
C18	C7	C6	118.7°	116.1°
C7	C6	N3	119.4°	123.9°
C7	C6	N1	120.2°	119.4°
N3	C6	N1	120.4°	116.7°
C6	N3	C19	119.8°	114.7°
C6	N1	C5	129.2°	132.4°
C6	N1	HN1	115.4°	113.3°
N3	C19	N2	122.5°	127.1°
N3	C19	H19	118.8°	116.6°
N2	C19	H19	118.7°	116.3°
C5	N1	HN1	115.4°	114.3°
N1	C5	C4	125.1°	120.3°
N1	C5	C20	115.6°	120.2°
C4	C5	C20	119.2°	119.5°
C5	C4	C3	119.2°	120.2°
C5	C4	H4	120.4°	119.5°
C5	C20	C21	121.5°	120.3°
C5	C20	H20	119.2°	120.4°
C3	C4	H4	120.4°	120.3°
C4	C3	C22	120.4°	120.0°
C4	C3	BR	122.5°	120.0°
C21	C20	H20	119.3°	119.4°
C20	C21	C22	119.1°	120.0°
C20	C21	H21	120.4°	120.0°
C22	C21	H21	120.4°	120.1°
C21	C22	C3	120.6°	120.0°
C21	C22	H22	119.7°	119.0°
C3	C22	H22	119.7°	120.9°
C22	C3	BR	117.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C51	H511	H512	120.0°	170.0°
C51	C11	C10	H111	120.0°	119.9°
C51	C11	C10	O61	79.5°	59.5°
C51	C11	C10	N11	96.7°	120.2°
H511	C51	C11	C10	177.8°	180.0°
H511	C51	C11	H111	62.2°	61.7°
H512	C51	C11	C10	57.7°	10.2°
H512	C51	C11	H111	177.7°	128.6°
C11	C10	O61	N11	176.1°	179.6°
C11	C10	N11	C9	179.5°	180.0°
C11	C10	N11	HN11	0.5°	0.1°
H111	C11	C10	O61	40.5°	60.4°
H111	C11	C10	N11	143.3°	120.0°
O61	C10	N11	C9	4.3°	0.4°
O61	C10	N11	HN11	175.7°	179.6°
C10	N11	C9	HN11	180.0°	180.0°
C10	N11	C9	C8	2.2°	179.9°
C10	N11	C9	C13	178.0°	0.0°
N11	C9	C8	C13	179.8°	179.9°
N11	C9	C8	C7	179.6°	180.0°
N11	C9	C8	H8	0.3°	0.1°
N11	C9	C13	C17	179.8°	180.0°
N11	C9	C13	H13	0.2°	0.1°
HN11	N11	C9	C8	177.8°	0.1°
HN11	N11	C9	C13	2.0°	180.0°
C9	C8	C7	H8	180.0°	180.0°
C8	C9	C13	C17	0.0°	0.1°
C8	C9	C13	H13	180.0°	180.0°
C9	C8	C7	C18	0.2°	0.0°
C9	C8	C7	C6	179.9°	180.0°
C13	C9	C8	C7	0.1°	0.0°
C13	C9	C8	H8	179.9°	180.0°
C9	C13	C17	H13	180.0°	180.0°
C9	C13	C17	C18	0.0°	0.0°
C9	C13	C17	H17	180.0°	180.0°
C8	C7	C18	C17	0.2°	0.0°
C8	C7	C18	N2	179.5°	180.0°
C8	C7	C18	C6	179.7°	180.0°
C8	C7	C6	N3	179.7°	180.0°
C8	C7	C6	N1	0.3°	0.0°
H8	C8	C7	C18	179.8°	180.0°
H8	C8	C7	C6	0.1°	0.0°
C13	C17	C18	H17	180.0°	180.0°
C13	C17	C18	N2	179.6°	180.0°
C13	C17	C18	C7	0.1°	0.0°
H13	C13	C17	C18	179.9°	180.0°
H13	C13	C17	H17	0.0°	0.0°
C17	C18	N2	C7	179.7°	179.9°
C17	C18	C7	C6	179.9°	180.0°
C17	C18	N2	C19	179.7°	180.0°
H17	C17	C18	N2	0.4°	0.0°
H17	C17	C18	C7	179.9°	180.0°
N2	C18	C7	C6	0.2°	0.1°
C18	N2	C19	N3	0.3°	0.0°
C18	N2	C19	H19	179.7°	179.9°
C18	C7	C6	N3	0.0°	0.0°
C18	C7	C6	N1	179.5°	180.0°
C7	C18	N2	C19	0.0°	0.1°
C7	C6	N3	N1	179.4°	180.0°
C7	C6	N3	C19	0.3°	0.0°
C7	C6	N1	C5	179.8°	150.1°
C7	C6	N1	HN1	0.3°	30.1°
C6	N3	C19	N2	0.5°	0.0°
C6	N3	C19	H19	179.5°	180.0°
N3	C6	N1	C5	0.8°	29.9°
N3	C6	N1	HN1	179.2°	149.9°
N1	C6	N3	C19	179.1°	180.0°
C6	N1	C5	HN1	180.0°	179.8°
C6	N1	C5	C4	0.5°	30.1°
C6	N1	C5	C20	179.2°	149.9°
N3	C19	N2	H19	180.0°	180.0°
N1	C5	C4	C20	179.6°	180.0°
N1	C5	C4	C3	179.7°	180.0°
N1	C5	C4	H4	0.3°	0.0°
N1	C5	C20	C21	179.6°	180.0°
N1	C5	C20	H20	0.5°	0.0°
HN1	N1	C5	C4	179.5°	150.1°
HN1	N1	C5	C20	0.8°	29.9°
C5	C4	C3	H4	180.0°	180.0°
C4	C5	C20	C21	0.8°	0.0°
C4	C5	C20	H20	179.2°	180.0°
C5	C4	C3	C22	0.1°	0.0°
C5	C4	C3	BR	179.0°	180.0°
C20	C5	C4	C3	0.7°	0.0°
C20	C5	C4	H4	179.3°	180.0°
C5	C20	C21	H20	180.0°	180.0°
C5	C20	C21	C22	0.3°	0.0°
C5	C20	C21	H21	179.7°	179.9°
C4	C3	C22	C21	0.4°	0.0°
C4	C3	C22	BR	179.1°	180.0°
C4	C3	C22	H22	179.6°	179.9°
H4	C4	C3	C22	179.9°	180.0°
H4	C4	C3	BR	1.0°	0.0°
C20	C21	C22	H21	180.0°	179.9°
C20	C21	C22	C3	0.3°	0.0°
C20	C21	C22	H22	179.7°	179.9°
H20	C20	C21	C22	179.7°	180.0°
H20	C20	C21	H21	0.3°	0.1°
C21	C22	C3	H22	180.0°	179.9°
C21	C22	C3	BR	179.5°	180.0°
H21	C21	C22	C3	179.7°	179.9°
H21	C21	C22	H22	0.3°	0.0°
H22	C22	C3	BR	0.5°	0.0°

Definition date:	2006-08-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB