XJG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.52Å
C2	C4	sing	1.51Å	1.52Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	C21	doub	1.39Å	1.43Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.47Å	1.48Å
C6	C18	sing	1.40Å	1.40Å	Aromatic
C7	O8	doub	1.22Å	1.22Å
C7	N9	sing	1.35Å	1.38Å
N9	C10	sing	1.47Å	1.47Å
N9	C17	sing	1.47Å	1.48Å
C10	C11	sing	1.51Å	1.51Å
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	C16	doub	1.38Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.51Å	1.51Å
C18	O19	sing	1.36Å	1.36Å
C18	C20	doub	1.38Å	1.38Å	Aromatic
C20	C21	sing	1.39Å	1.38Å	Aromatic
C21	O22	sing	1.36Å	1.35Å
O22	C19	sing	1.43Å	1.44Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C3	H33C	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
O19	H19	sing	0.97Å	0.95Å
C20	H20	sing	1.08Å	1.08Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C19	H193	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	109.6°	109.5°
C1	C2	C4	111.7°	109.5°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.4°	109.5°
C1	C2	H2	108.6°	109.5°
C3	C2	C4	111.6°	109.5°
C3	C2	H2	108.7°	109.5°
C2	C3	H31C	109.5°	109.4°
C2	C3	H32C	109.5°	109.5°
C2	C3	H33C	109.4°	109.4°
C2	C4	C5	119.0°	119.9°
C2	C4	C21	123.0°	119.9°
C4	C2	H2	106.5°	109.4°
C5	C4	C21	118.0°	120.2°
C4	C5	C6	121.1°	120.0°
C4	C5	H5	119.5°	120.0°
C4	C21	C20	120.5°	120.3°
C4	C21	O22	117.5°	119.8°
C5	C6	C7	118.9°	120.1°
C5	C6	C18	119.5°	119.7°
C6	C5	H5	119.5°	120.1°
C7	C6	C18	121.5°	120.1°
C6	C7	O8	118.2°	120.0°
C6	C7	N9	120.0°	120.0°
C6	C18	O19	121.3°	120.1°
C6	C18	C20	120.3°	119.8°
O8	C7	N9	121.8°	120.0°
C7	N9	C10	123.1°	126.6°
C7	N9	C17	124.6°	126.6°
C10	N9	C17	111.8°	106.9°
N9	C10	C11	102.1°	107.7°
N9	C10	H101	112.0°	109.8°
N9	C10	H102	113.5°	109.8°
N9	C17	C16	101.8°	107.7°
N9	C17	H171	112.1°	109.8°
N9	C17	H172	113.7°	109.8°
C10	C11	C12	130.0°	131.2°
C10	C11	C16	109.9°	108.9°
C11	C10	H101	112.0°	109.8°
C11	C10	H102	113.5°	109.8°
C12	C11	C16	120.1°	119.9°
C11	C12	C13	120.0°	120.1°
C11	C12	H12	120.0°	120.0°
C11	C16	C15	119.3°	120.0°
C11	C16	C17	110.3°	108.8°
C12	C13	C14	120.0°	120.0°
C13	C12	H12	120.0°	119.9°
C12	C13	H13	120.0°	120.1°
C13	C14	C15	120.3°	119.9°
C14	C13	H13	120.0°	120.0°
C13	C14	H14	119.9°	120.0°
C14	C15	C16	120.2°	120.1°
C15	C14	H14	119.8°	120.0°
C14	C15	H15	119.9°	119.9°
C15	C16	C17	130.3°	131.2°
C16	C15	H15	119.9°	120.0°
C16	C17	H171	112.1°	109.9°
C16	C17	H172	113.7°	109.6°
O19	C18	C20	118.3°	120.1°
C18	O19	H19	109.5°	114.0°
C18	C20	C21	120.5°	120.0°
C18	C20	H20	119.7°	120.0°
C20	C21	O22	122.0°	119.9°
C21	C20	H20	119.7°	119.9°
C21	O22	C19	117.1°	117.0°
O22	C19	H191	109.5°	109.5°
O22	C19	H192	109.5°	109.5°
O22	C19	H193	109.5°	109.5°
H11C	C1	H12C	109.5°	109.5°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.5°	109.5°
H31C	C3	H32C	109.5°	109.5°
H31C	C3	H33C	109.5°	109.5°
H32C	C3	H33C	109.5°	109.5°
H101	C10	H102	104.0°	109.9°
H171	C17	H172	103.7°	109.8°
H191	C19	H192	109.5°	109.4°
H191	C19	H193	109.4°	109.4°
H192	C19	H193	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	124.3°	120.0°
C1	C2	C3	H2	118.6°	120.0°
C1	C2	C4	H2	118.4°	120.0°
C1	C2	C4	C5	39.1°	60.1°
C1	C2	C4	C21	140.5°	119.7°
C2	C1	H11C	H12C	120.0°	120.0°
C2	C1	H11C	H13C	120.0°	120.0°
C2	C1	H12C	H13C	120.0°	120.0°
C1	C2	C3	H31C	40.0°	60.0°
C1	C2	C3	H32C	80.0°	180.0°
C1	C2	C3	H33C	160.0°	60.0°
C3	C2	C4	H2	118.5°	120.0°
C3	C2	C4	C5	84.1°	60.0°
C3	C2	C4	C21	96.4°	120.2°
C3	C2	C1	H11C	43.1°	60.0°
C3	C2	C1	H12C	76.9°	180.0°
C3	C2	C1	H13C	163.1°	60.0°
C2	C3	H31C	H32C	120.0°	120.0°
C2	C3	H31C	H33C	119.9°	119.9°
C2	C3	H32C	H33C	120.0°	120.0°
C2	C4	C5	C21	179.6°	179.8°
C2	C4	C5	C6	179.7°	180.0°
C2	C4	C21	C20	179.7°	179.7°
C2	C4	C21	O22	0.3°	0.1°
C4	C2	C1	H11C	167.3°	180.0°
C4	C2	C1	H12C	47.3°	59.9°
C4	C2	C1	H13C	72.7°	60.0°
C4	C2	C3	H31C	84.3°	60.1°
C4	C2	C3	H32C	155.7°	60.0°
C4	C2	C3	H33C	35.7°	180.0°
C2	C4	C5	H5	0.4°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	178.2°	179.9°
C4	C5	C6	C18	0.7°	0.0°
C5	C4	C21	C20	0.8°	0.5°
C5	C4	C21	O22	179.3°	179.7°
C5	C4	C2	H2	157.5°	180.0°
C21	C4	C5	C6	0.1°	0.2°
C4	C21	C20	C18	0.6°	0.5°
C4	C21	C20	O22	179.9°	179.8°
C4	C21	O22	C19	178.6°	180.0°
C21	C4	C2	H2	22.1°	0.2°
C21	C4	C5	H5	179.9°	179.8°
C4	C21	C20	H20	179.3°	179.8°
C5	C6	C7	C18	177.4°	180.0°
C5	C6	C7	O8	99.9°	136.0°
C5	C6	C7	N9	78.4°	43.9°
C5	C6	C18	O19	179.8°	180.0°
C5	C6	C18	C20	0.9°	0.0°
C6	C7	O8	N9	178.3°	179.9°
C6	C7	N9	C10	178.7°	174.7°
C6	C7	N9	C17	9.6°	5.0°
C7	C6	C18	O19	2.8°	0.0°
C7	C6	C18	C20	178.2°	179.9°
C7	C6	C5	H5	1.8°	0.1°
C18	C6	C7	O8	77.5°	44.0°
C18	C6	C7	N9	104.2°	136.1°
C6	C18	O19	C20	179.0°	179.9°
C6	C18	C20	C21	0.2°	0.2°
C18	C6	C5	H5	179.3°	179.9°
C6	C18	O19	H19	52.4°	90.0°
C6	C18	C20	H20	179.8°	179.9°
O8	C7	N9	C10	3.0°	5.2°
O8	C7	N9	C17	168.6°	175.0°
C7	N9	C10	C17	172.6°	179.8°
C7	N9	C10	C11	166.9°	179.9°
C7	N9	C17	C16	167.9°	179.8°
C7	N9	C10	H101	73.1°	60.4°
C7	N9	C10	H102	44.3°	60.5°
C7	N9	C17	H171	47.9°	60.5°
C7	N9	C17	H172	69.3°	60.4°
N9	C10	C11	H101	120.0°	119.5°
N9	C10	C11	H102	122.6°	119.5°
N9	C10	C11	C12	168.3°	180.0°
N9	C10	C11	C16	12.9°	0.0°
C10	N9	C17	C16	19.6°	0.4°
N9	C10	H101	H102	123.0°	120.9°
C10	N9	C17	H171	139.6°	119.3°
C10	N9	C17	H172	103.1°	119.8°
C17	N9	C10	C11	20.5°	0.3°
N9	C17	C16	C11	10.7°	0.4°
N9	C17	C16	C15	166.2°	179.9°
N9	C17	C16	H171	120.0°	119.7°
N9	C17	C16	H172	122.7°	119.5°
C17	N9	C10	H101	99.5°	119.8°
C17	N9	C10	H102	143.1°	119.3°
N9	C17	H171	H172	123.1°	120.9°
C10	C11	C12	C16	178.7°	179.9°
C10	C11	C12	C13	179.6°	180.0°
C10	C11	C16	C15	178.6°	180.0°
C10	C11	C16	C17	1.4°	0.2°
C11	C10	H101	H102	123.0°	120.9°
C10	C11	C12	H12	0.4°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.1°
C12	C11	C16	C15	2.4°	0.1°
C12	C11	C16	C17	179.7°	179.7°
C12	C11	C10	H101	71.7°	60.5°
C12	C11	C10	H102	45.7°	60.4°
C11	C12	C13	H13	179.9°	180.0°
C16	C11	C12	C13	1.7°	0.1°
C11	C16	C15	C14	1.6°	0.0°
C11	C16	C15	C17	176.6°	179.7°
C16	C11	C10	H101	107.1°	119.6°
C16	C11	C10	H102	135.5°	119.5°
C11	C16	C17	H171	130.7°	119.2°
C11	C16	C17	H172	112.0°	119.9°
C16	C11	C12	H12	178.3°	179.9°
C11	C16	C15	H15	178.4°	180.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.8°	0.0°
C12	C13	C14	H14	179.3°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.0°
C14	C13	C12	H12	179.9°	179.9°
C13	C14	C15	H15	180.0°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	178.2°	179.7°
C15	C14	C13	H13	179.2°	180.0°
C15	C16	C17	H171	46.1°	60.5°
C15	C16	C17	H172	71.1°	60.4°
C16	C15	C14	H14	180.0°	180.0°
C16	C17	H171	H172	123.1°	120.7°
C17	C16	C15	H15	1.8°	0.3°
O19	C18	C20	C21	179.2°	179.7°
O19	C18	C20	H20	0.9°	0.0°
C18	C20	C21	H20	180.0°	179.7°
C18	C20	C21	O22	179.4°	179.7°
C20	C18	O19	H19	126.6°	90.0°
C20	C21	O22	C19	1.3°	0.2°
O22	C21	C20	H20	0.6°	0.0°
C21	O22	C19	H191	43.5°	180.0°
C21	O22	C19	H192	76.6°	60.0°
C21	O22	C19	H193	163.4°	60.0°
O22	C19	H191	H192	120.0°	120.0°
O22	C19	H191	H193	120.0°	120.1°
O22	C19	H192	H193	120.0°	120.1°
H11C	C1	H12C	H13C	120.0°	120.0°
H11C	C1	C2	H2	75.5°	60.0°
H12C	C1	C2	H2	164.4°	60.0°
H13C	C1	C2	H2	44.5°	NaN°
H2	C2	C3	H31C	158.6°	180.0°
H2	C2	C3	H32C	38.6°	60.0°
H2	C2	C3	H33C	81.5°	60.1°
H31C	C3	H32C	H33C	120.0°	120.0°
H12	C12	C13	H13	0.1°	0.1°
H13	C13	C14	H14	0.7°	0.0°
H14	C14	C15	H15	0.0°	0.0°
H191	C19	H192	H193	120.0°	119.9°

Definition date:	2010-07-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XJG