VHD

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	1.54Å
C2	C4	sing	1.51Å	1.52Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	C21	doub	1.39Å	1.42Å	Aromatic
C5	C6	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.47Å	1.50Å
C6	C18	sing	1.40Å	1.41Å	Aromatic
C7	O8	doub	1.22Å	1.22Å
C7	N9	sing	1.35Å	1.38Å
N9	C10	sing	1.47Å	1.48Å
N9	C17	sing	1.47Å	1.47Å
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	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.51Å	1.50Å
C18	O19	sing	1.36Å	1.37Å
C18	C20	doub	1.38Å	1.39Å	Aromatic
C20	C21	sing	1.39Å	1.39Å	Aromatic
C21	O22	sing	1.36Å	1.36Å
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
O22	H22	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	109.9°	109.5°
C1	C2	C4	110.2°	109.4°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.5°	109.5°
C2	C1	H13C	109.5°	109.5°
C1	C2	H2	109.9°	109.5°
C3	C2	C4	112.8°	109.5°
C3	C2	H2	107.1°	109.5°
C2	C3	H31C	109.5°	109.5°
C2	C3	H32C	109.5°	109.4°
C2	C3	H33C	109.5°	109.4°
C2	C4	C5	120.1°	119.9°
C2	C4	C21	121.2°	119.9°
C4	C2	H2	106.8°	109.5°
C5	C4	C21	118.5°	120.3°
C4	C5	C6	121.0°	119.9°
C4	C5	H5	119.5°	120.0°
C4	C21	C20	120.5°	120.3°
C4	C21	O22	121.0°	119.9°
C5	C6	C7	120.3°	120.1°
C5	C6	C18	119.3°	119.8°
C6	C5	H5	119.5°	120.0°
C7	C6	C18	120.2°	120.1°
C6	C7	O8	120.3°	120.1°
C6	C7	N9	117.7°	120.0°
C6	C18	O19	119.7°	120.1°
C6	C18	C20	120.4°	119.7°
O8	C7	N9	121.8°	120.0°
C7	N9	C10	124.1°	126.6°
C7	N9	C17	123.5°	126.6°
C10	N9	C17	112.3°	106.9°
N9	C10	C11	102.3°	107.7°
N9	C10	H101	111.9°	109.8°
N9	C10	H102	113.5°	109.8°
N9	C17	C16	102.5°	107.6°
N9	C17	H171	111.9°	109.8°
N9	C17	H172	113.3°	109.8°
C10	C11	C12	130.0°	131.2°
C10	C11	C16	110.4°	108.9°
C11	C10	H101	111.9°	109.9°
C11	C10	H102	113.4°	109.9°
C12	C11	C16	119.5°	120.0°
C11	C12	C13	120.2°	120.1°
C11	C12	H12	119.9°	120.0°
C11	C16	C15	119.8°	119.9°
C11	C16	C17	110.6°	108.9°
C12	C13	C14	120.2°	120.0°
C13	C12	H12	119.9°	119.9°
C12	C13	H13	119.9°	120.0°
C13	C14	C15	120.2°	119.9°
C14	C13	H13	119.9°	120.0°
C13	C14	H14	119.9°	120.0°
C14	C15	C16	120.1°	120.1°
C15	C14	H14	119.9°	120.0°
C14	C15	H15	120.0°	120.0°
C15	C16	C17	129.7°	131.2°
C16	C15	H15	120.0°	119.9°
C16	C17	H171	111.9°	109.9°
C16	C17	H172	113.3°	109.7°
O19	C18	C20	119.9°	120.1°
C18	O19	H19	109.5°	114.0°
C18	C20	C21	120.4°	120.0°
C18	C20	H20	119.8°	120.0°
C20	C21	O22	118.5°	119.8°
C21	C20	H20	119.8°	120.0°
C21	O22	H22	109.5°	114.0°
H11C	C1	H12C	109.4°	109.4°
H11C	C1	H13C	109.4°	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	104.1°	109.8°
H171	C17	H172	104.2°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	123.5°	119.9°
C1	C2	C3	H2	119.3°	120.0°
C1	C2	C4	H2	119.3°	120.0°
C1	C2	C4	C5	81.4°	60.0°
C1	C2	C4	C21	93.0°	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	71.9°	60.0°
C1	C2	C3	H32C	168.1°	180.0°
C1	C2	C3	H33C	48.1°	60.0°
C3	C2	C4	H2	117.4°	120.0°
C3	C2	C4	C5	41.9°	60.0°
C3	C2	C4	C21	143.7°	120.3°
C3	C2	C1	H11C	122.2°	60.1°
C3	C2	C1	H12C	117.8°	180.0°
C3	C2	C1	H13C	2.3°	59.9°
C2	C3	H31C	H32C	120.0°	120.0°
C2	C3	H31C	H33C	120.0°	120.0°
C2	C3	H32C	H33C	120.0°	119.9°
C2	C4	C5	C21	174.5°	179.8°
C2	C4	C5	C6	175.0°	180.0°
C2	C4	C21	C20	175.6°	179.7°
C2	C4	C21	O22	6.8°	0.1°
C4	C2	C1	H11C	112.8°	180.0°
C4	C2	C1	H12C	7.2°	60.0°
C4	C2	C1	H13C	127.2°	60.0°
C4	C2	C3	H31C	51.6°	60.0°
C4	C2	C3	H32C	68.4°	60.1°
C4	C2	C3	H33C	171.6°	180.0°
C2	C4	C5	H5	5.0°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	176.8°	180.0°
C4	C5	C6	C18	1.0°	0.0°
C5	C4	C21	C20	1.2°	0.5°
C5	C4	C21	O22	178.7°	179.7°
C5	C4	C2	H2	159.3°	180.0°
C21	C4	C5	C6	0.4°	0.3°
C4	C21	C20	C18	0.5°	0.5°
C4	C21	C20	O22	177.6°	179.8°
C21	C4	C2	H2	26.3°	0.2°
C21	C4	C5	H5	179.6°	179.8°
C4	C21	C20	H20	179.6°	179.7°
C4	C21	O22	H22	97.6°	90.0°
C5	C6	C7	C18	175.8°	179.9°
C5	C6	C7	O8	112.4°	136.0°
C5	C6	C7	N9	71.7°	43.9°
C5	C6	C18	O19	178.9°	180.0°
C5	C6	C18	C20	1.7°	0.0°
C6	C7	O8	N9	175.7°	180.0°
C6	C7	N9	C10	178.7°	174.7°
C6	C7	N9	C17	4.0°	5.0°
C7	C6	C18	O19	3.0°	0.0°
C7	C6	C18	C20	177.5°	180.0°
C7	C6	C5	H5	3.2°	0.1°
C18	C6	C7	O8	71.8°	44.0°
C18	C6	C7	N9	104.1°	136.0°
C6	C18	O19	C20	179.5°	180.0°
C6	C18	C20	C21	0.9°	0.3°
C18	C6	C5	H5	179.0°	180.0°
C6	C18	O19	H19	161.9°	90.1°
C6	C18	C20	H20	179.0°	180.0°
O8	C7	N9	C10	5.4°	5.3°
O8	C7	N9	C17	171.8°	175.0°
C7	N9	C10	C17	177.5°	179.7°
C7	N9	C10	C11	164.1°	180.0°
C7	N9	C17	C16	163.7°	179.8°
C7	N9	C10	H101	75.9°	60.4°
C7	N9	C10	H102	41.6°	60.4°
C7	N9	C17	H171	43.7°	60.5°
C7	N9	C17	H172	73.8°	60.5°
N9	C10	C11	H101	120.0°	119.5°
N9	C10	C11	H102	122.6°	119.6°
N9	C10	C11	C12	172.2°	180.0°
N9	C10	C11	C16	7.4°	0.0°
C10	N9	C17	C16	13.8°	0.4°
N9	C10	H101	H102	122.9°	120.8°
C10	N9	C17	H171	133.9°	119.3°
C10	N9	C17	H172	108.7°	119.8°
C17	N9	C10	C11	13.4°	0.3°
N9	C17	C16	C11	8.7°	0.4°
N9	C17	C16	C15	172.3°	179.9°
N9	C17	C16	H171	120.0°	119.6°
N9	C17	C16	H172	122.5°	119.5°
C17	N9	C10	H101	106.6°	119.9°
C17	N9	C10	H102	135.9°	119.3°
N9	C17	H171	H172	122.8°	120.9°
C10	C11	C12	C16	179.6°	180.0°
C10	C11	C12	C13	179.7°	180.0°
C10	C11	C16	C15	179.9°	180.0°
C10	C11	C16	C17	0.8°	0.3°
C11	C10	H101	H102	122.9°	121.0°
C10	C11	C12	H12	0.3°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C12	C11	C16	C15	0.4°	0.0°
C12	C11	C16	C17	179.5°	179.8°
C12	C11	C10	H101	67.8°	60.5°
C12	C11	C10	H102	49.6°	60.5°
C11	C12	C13	H13	180.0°	180.0°
C16	C11	C12	C13	0.1°	0.0°
C11	C16	C15	C14	0.6°	0.0°
C11	C16	C15	C17	178.9°	179.7°
C16	C11	C10	H101	112.6°	119.5°
C16	C11	C10	H102	130.0°	119.5°
C11	C16	C17	H171	128.7°	119.2°
C11	C16	C17	H172	113.8°	119.9°
C16	C11	C12	H12	179.9°	180.0°
C11	C16	C15	H15	179.5°	180.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	H14	179.9°	179.9°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	0.4°	0.0°
C14	C13	C12	H12	179.9°	180.0°
C13	C14	C15	H15	179.7°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	179.4°	179.7°
C15	C14	C13	H13	179.9°	179.9°
C15	C16	C17	H171	52.3°	60.5°
C15	C16	C17	H172	65.2°	60.4°
C16	C15	C14	H14	179.6°	179.9°
C16	C17	H171	H172	122.8°	120.8°
C17	C16	C15	H15	0.6°	0.3°
O19	C18	C20	C21	179.6°	179.7°
O19	C18	C20	H20	0.5°	0.0°
C18	C20	C21	H20	180.0°	179.7°
C18	C20	C21	O22	178.1°	179.7°
C20	C18	O19	H19	18.6°	89.9°
C20	C21	O22	H22	80.1°	89.8°
O22	C21	C20	H20	1.9°	0.0°
H11C	C1	H12C	H13C	119.9°	120.0°
H11C	C1	C2	H2	4.6°	60.0°
H12C	C1	C2	H2	124.6°	60.0°
H13C	C1	C2	H2	115.3°	180.0°
H2	C2	C3	H31C	168.8°	180.0°
H2	C2	C3	H32C	48.8°	60.0°
H2	C2	C3	H33C	71.2°	60.0°
H31C	C3	H32C	H33C	120.0°	120.0°
H12	C12	C13	H13	0.0°	0.0°
H13	C13	C14	H14	0.1°	0.0°
H14	C14	C15	H15	0.3°	0.1°

Definition date:	2010-03-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XAB