388

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.50Å	1.54Å
C1	N10	sing	1.45Å	1.46Å
C1	H11	sing	1.10Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
N10	C11	sing	1.40Å	1.34Å
N10	HN10	sing	1.02Å	1.00Å
C11	O12	doub	1.24Å	1.25Å
C11	C8	sing	1.46Å	1.50Å
C2	C7	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.39Å	1.38Å	Aromatic
C7	C6	sing	1.39Å	1.42Å	Aromatic
C7	F9	sing	1.34Å	1.34Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C6	H6	sing	1.09Å	1.08Å
C5	BR8	sing	1.89Å	1.85Å
C5	C4	sing	1.40Å	1.40Å	Aromatic
C4	C3	doub	1.39Å	1.41Å	Aromatic
C4	H4	sing	1.09Å	1.08Å
C3	H3	sing	1.09Å	1.08Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
C8	C15	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.39Å	1.40Å	Aromatic
C9	H9	sing	1.09Å	1.08Å
C10	C12	doub	1.40Å	1.41Å	Aromatic
C10	H10	sing	1.09Å	1.08Å
C12	C14	sing	1.39Å	1.38Å	Aromatic
C12	CL1	sing	1.72Å	1.73Å
C14	C15	doub	1.39Å	1.40Å	Aromatic
C14	H14	sing	1.09Å	1.08Å
C15	O20	sing	1.36Å	1.38Å
O20	C21	sing	1.43Å	1.44Å
C21	C22	sing	1.50Å	1.49Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C22	O24	doub	1.22Å	1.33Å
C22	O23	sing	1.36Å	1.22Å
O23	HO23	sing	0.98Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N10	110.3°	111.9°
C2	C1	H11	109.2°	110.6°
C2	C1	H12	109.0°	111.0°
C1	C2	C7	116.1°	119.8°
C1	C2	C3	125.7°	119.5°
N10	C1	H11	109.2°	107.9°
N10	C1	H12	109.0°	107.8°
C1	N10	C11	120.9°	123.5°
C1	N10	HN10	119.5°	117.0°
H11	C1	H12	110.2°	107.3°
C11	N10	HN10	119.5°	119.3°
N10	C11	O12	122.3°	122.6°
N10	C11	C8	118.8°	117.0°
O12	C11	C8	118.9°	120.4°
C11	C8	C9	116.7°	119.1°
C11	C8	C15	122.8°	120.9°
C7	C2	C3	118.2°	120.7°
C2	C7	C6	120.5°	119.7°
C2	C7	F9	117.7°	120.7°
C2	C3	C4	122.6°	119.7°
C2	C3	H3	118.7°	120.8°
C6	C7	F9	120.6°	119.6°
C7	C6	C5	118.9°	120.0°
C7	C6	H6	120.5°	119.1°
C5	C6	H6	120.5°	120.9°
C6	C5	BR8	117.8°	120.0°
C6	C5	C4	121.6°	120.0°
BR8	C5	C4	120.5°	120.0°
C5	C4	C3	117.5°	120.0°
C5	C4	H4	121.2°	120.9°
C3	C4	H4	121.3°	119.1°
C4	C3	H3	118.7°	119.5°
C9	C8	C15	120.2°	120.0°
C8	C9	C10	120.9°	120.0°
C8	C9	H9	119.6°	120.7°
C8	C15	C14	118.7°	120.0°
C8	C15	O20	118.6°	120.9°
C10	C9	H9	119.5°	119.3°
C9	C10	C12	117.3°	120.0°
C9	C10	H10	121.3°	119.2°
C12	C10	H10	121.4°	120.8°
C10	C12	C14	121.5°	120.0°
C10	C12	CL1	117.6°	120.0°
C14	C12	CL1	120.0°	120.0°
C12	C14	C15	120.4°	120.0°
C12	C14	H14	119.8°	120.4°
C15	C14	H14	119.8°	119.6°
C14	C15	O20	122.7°	119.1°
C15	O20	C21	117.4°	117.0°
O20	C21	C22	111.5°	109.8°
O20	C21	H211	108.8°	108.3°
O20	C21	H212	108.3°	109.0°
C22	C21	H211	108.8°	109.3°
C22	C21	H212	108.3°	110.2°
C21	C22	O24	115.8°	125.8°
C21	C22	O23	125.7°	110.2°
H211	C21	H212	111.1°	110.2°
O24	C22	O23	118.4°	124.0°
C22	O23	HO23	109.5°	111.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N10	H11	120.0°	122.0°
C2	C1	N10	H12	119.6°	122.4°
C2	C1	H11	H12	119.6°	121.2°
C2	C1	N10	C11	89.9°	92.0°
C2	C1	N10	HN10	90.1°	83.9°
C1	C2	C7	C3	179.1°	179.9°
C1	C2	C7	C6	173.7°	180.0°
C1	C2	C7	F9	6.2°	0.2°
C1	C2	C3	C4	179.7°	180.0°
C1	C2	C3	H3	0.3°	0.1°
N10	C1	H11	H12	119.7°	116.0°
C1	N10	C11	HN10	180.0°	175.8°
C1	N10	C11	O12	10.4°	0.0°
C1	N10	C11	C8	170.7°	178.9°
N10	C1	C2	C7	168.8°	90.1°
N10	C1	C2	C3	12.2°	90.0°
H11	C1	N10	C11	30.1°	30.0°
H11	C1	N10	HN10	149.9°	154.1°
H11	C1	C2	C7	71.2°	149.5°
H11	C1	C2	C3	107.8°	30.4°
H12	C1	N10	C11	150.4°	145.6°
H12	C1	N10	HN10	29.6°	38.5°
H12	C1	C2	C7	49.2°	30.5°
H12	C1	C2	C3	131.9°	149.4°
N10	C11	O12	C8	178.8°	178.8°
N10	C11	C8	C9	158.1°	150.0°
N10	C11	C8	C15	27.5°	30.0°
HN10	N10	C11	O12	169.6°	175.8°
HN10	N10	C11	C8	9.3°	3.1°
O12	C11	C8	C9	23.0°	31.1°
O12	C11	C8	C15	151.4°	148.9°
C11	C8	C9	C15	174.6°	180.0°
C11	C8	C9	C10	175.7°	180.0°
C11	C8	C9	H9	4.3°	0.0°
C11	C8	C15	C14	178.2°	180.0°
C11	C8	C15	O20	5.2°	0.1°
C2	C7	C6	F9	167.1°	179.8°
C2	C7	C6	C5	7.6°	0.1°
C2	C7	C6	H6	172.4°	180.0°
C7	C2	C3	C4	0.8°	0.1°
C7	C2	C3	H3	179.2°	180.0°
C3	C2	C7	C6	7.2°	0.1°
C3	C2	C7	F9	174.7°	179.9°
C2	C3	C4	C5	5.1°	0.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	H4	174.9°	180.0°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	BR8	176.4°	179.9°
C7	C6	C5	C4	1.4°	0.1°
F9	C7	C6	C5	174.7°	179.9°
F9	C7	C6	H6	5.3°	0.1°
C6	C5	BR8	C4	177.8°	179.9°
C6	C5	C4	C3	4.7°	0.1°
C6	C5	C4	H4	175.3°	180.0°
H6	C6	C5	BR8	3.6°	0.1°
H6	C6	C5	C4	178.6°	180.0°
BR8	C5	C4	C3	177.5°	179.9°
BR8	C5	C4	H4	2.5°	0.1°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	H3	174.9°	180.0°
H4	C4	C3	H3	5.1°	0.1°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C12	10.0°	0.0°
C8	C9	C10	H10	170.1°	180.0°
C9	C8	C15	C14	7.5°	0.0°
C9	C8	C15	O20	169.1°	180.0°
C15	C8	C9	C10	9.7°	0.0°
C15	C8	C9	H9	170.3°	180.0°
C8	C15	C14	C12	6.2°	0.0°
C8	C15	C14	O20	176.5°	179.9°
C8	C15	C14	H14	173.8°	179.9°
C8	C15	O20	C21	159.0°	120.0°
C9	C10	C12	H10	180.0°	180.0°
C9	C10	C12	C14	8.7°	0.0°
C9	C10	C12	CL1	177.9°	180.0°
H9	C9	C10	C12	170.0°	180.0°
H9	C9	C10	H10	9.9°	0.0°
C10	C12	C14	CL1	169.0°	180.0°
C10	C12	C14	C15	7.0°	0.0°
C10	C12	C14	H14	173.0°	179.9°
H10	C10	C12	C14	171.4°	180.0°
H10	C10	C12	CL1	2.1°	0.0°
C12	C14	C15	H14	180.0°	180.0°
C12	C14	C15	O20	170.3°	180.0°
CL1	C12	C14	C15	176.0°	180.0°
CL1	C12	C14	H14	4.0°	0.0°
C14	C15	O20	C21	24.5°	60.0°
H14	C14	C15	O20	9.7°	0.0°
C15	O20	C21	C22	73.2°	179.3°
C15	O20	C21	H211	46.8°	60.0°
C15	O20	C21	H212	167.6°	59.9°
O20	C21	C22	H211	120.0°	118.6°
O20	C21	C22	H212	119.1°	120.1°
O20	C21	H211	H212	119.2°	119.2°
O20	C21	C22	O24	15.5°	1.4°
O20	C21	C22	O23	167.3°	178.6°
C22	C21	H211	H212	119.2°	121.3°
C21	C22	O24	O23	177.4°	180.0°
C21	C22	O23	HO23	177.2°	179.9°
H211	C21	C22	O24	135.5°	120.0°
H211	C21	C22	O23	47.3°	60.0°
H212	C21	C22	O24	103.7°	118.7°
H212	C21	C22	O23	73.6°	61.3°
O24	C22	O23	HO23	0.0°	0.1°

Definition date:	2006-10-05
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB