VAB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	sing	1.37Å	1.39Å	Aromatic
C8	C7	doub	1.41Å	1.40Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C11	C12	doub	1.39Å	1.38Å	Aromatic
C7	C12	sing	1.40Å	1.40Å	Aromatic
C7	N6	sing	1.35Å	1.40Å	Aromatic
C10	N14	sing	1.40Å	1.42Å
C12	S13	sing	1.76Å	1.74Å	Aromatic
C5	N6	doub	1.29Å	1.29Å	Aromatic
C5	S13	sing	1.76Å	1.75Å	Aromatic
C5	S4	sing	1.76Å	1.75Å
C1	C2	doub	1.31Å	1.27Å
C2	C3	sing	1.51Å	1.52Å
C15	C17	sing	1.51Å	1.50Å
C15	N14	sing	1.35Å	1.37Å
C15	O16	doub	1.21Å	1.24Å
C19	C18	sing	1.51Å	1.49Å
C19	O20	doub	1.21Å	1.22Å
C19	O21	sing	1.34Å	1.31Å
C3	S4	sing	1.81Å	1.83Å
C17	C18	sing	1.53Å	1.53Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
N14	H14	sing	0.97Å	1.00Å
C1	H11C	sing	1.08Å	1.08Å
C1	H12C	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å
O21	H21	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	119.7°	120.5°
C8	C9	C10	120.8°	120.6°
C9	C8	H8	120.2°	119.7°
C8	C9	H9	119.6°	119.7°
C8	C7	C12	118.7°	118.5°
C8	C7	N6	126.3°	128.6°
C7	C8	H8	120.1°	119.8°
C9	C10	C11	119.9°	119.8°
C9	C10	N14	120.2°	120.1°
C10	C9	H9	119.6°	119.7°
C10	C11	C12	118.8°	120.1°
C11	C10	N14	119.9°	120.1°
C10	C11	H11	120.6°	119.9°
C11	C12	C7	122.1°	120.4°
C11	C12	S13	128.2°	131.1°
C12	C11	H11	120.6°	119.9°
C12	C7	N6	115.0°	112.8°
C7	C12	S13	109.6°	108.4°
C7	N6	C5	110.3°	117.8°
C10	N14	C15	127.2°	120.0°
C10	N14	H14	116.4°	120.0°
C12	S13	C5	88.4°	90.4°
N6	C5	S13	116.7°	110.4°
N6	C5	S4	122.3°	124.8°
S13	C5	S4	121.0°	124.8°
C5	S4	C3	104.4°	100.0°
C1	C2	C3	125.0°	120.0°
C2	C1	H11C	120.0°	120.0°
C2	C1	H12C	120.0°	120.0°
C1	C2	H2	117.4°	120.0°
C2	C3	S4	113.0°	109.5°
C3	C2	H2	117.5°	120.0°
C2	C3	H31C	108.6°	109.5°
C2	C3	H32C	108.6°	109.5°
C17	C15	N14	114.8°	120.0°
C17	C15	O16	122.2°	120.0°
C15	C17	C18	112.8°	109.5°
C15	C17	H171	108.6°	109.4°
C15	C17	H172	108.6°	109.5°
N14	C15	O16	123.0°	120.0°
C15	N14	H14	116.4°	120.0°
C18	C19	O20	118.4°	120.0°
C18	C19	O21	120.0°	120.0°
C19	C18	C17	115.1°	109.5°
C19	C18	H181	108.0°	109.5°
C19	C18	H182	108.0°	109.5°
O20	C19	O21	121.6°	120.0°
C19	O21	H21	109.5°	116.9°
S4	C3	H31C	108.6°	109.5°
S4	C3	H32C	108.6°	109.5°
C18	C17	H171	108.6°	109.5°
C18	C17	H172	108.6°	109.5°
C17	C18	H181	108.1°	109.5°
C17	C18	H182	108.1°	109.5°
H11C	C1	H12C	120.0°	119.9°
H31C	C3	H32C	109.4°	109.5°
H171	C17	H172	109.5°	109.5°
H181	C18	H182	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H8	180.0°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C9	C8	C7	C12	0.1°	0.0°
C9	C8	C7	N6	179.9°	180.0°
C8	C9	C10	N14	179.6°	180.0°
C7	C8	C9	C10	0.3°	0.0°
C8	C7	C12	C11	0.1°	0.0°
C8	C7	C12	N6	180.0°	180.0°
C8	C7	C12	S13	179.6°	180.0°
C8	C7	N6	C5	179.7°	180.0°
C7	C8	C9	H9	179.7°	180.0°
C9	C10	C11	N14	179.8°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	N14	C15	135.2°	144.9°
C10	C9	C8	H8	179.7°	179.7°
C9	C10	C11	H11	179.9°	179.9°
C9	C10	N14	H14	44.8°	35.0°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C7	0.2°	0.0°
C10	C11	C12	S13	179.4°	180.0°
C11	C10	N14	C15	44.5°	35.1°
C11	C10	C9	H9	179.8°	180.0°
C11	C10	N14	H14	135.5°	144.9°
C11	C12	C7	S13	179.7°	180.0°
C11	C12	C7	N6	179.9°	180.0°
C12	C11	C10	N14	179.9°	180.0°
C11	C12	S13	C5	180.0°	180.0°
C12	C7	N6	C5	0.3°	0.0°
C7	C12	S13	C5	0.3°	0.1°
C12	C7	C8	H8	179.9°	179.7°
C7	C12	C11	H11	179.8°	179.9°
N6	C7	C12	S13	0.4°	0.0°
C7	N6	C5	S13	0.1°	0.0°
C7	N6	C5	S4	179.7°	180.0°
N6	C7	C8	H8	0.1°	0.3°
C10	N14	C15	C17	178.6°	175.3°
C10	N14	C15	H14	180.0°	180.0°
C10	N14	C15	O16	0.8°	4.6°
N14	C10	C9	H9	0.4°	0.0°
N14	C10	C11	H11	0.2°	0.0°
C12	S13	C5	N6	0.1°	0.1°
C12	S13	C5	S4	179.9°	180.0°
S13	C12	C11	H11	0.5°	0.0°
N6	C5	S13	S4	179.8°	179.9°
N6	C5	S4	C3	165.7°	0.0°
S13	C5	S4	C3	14.1°	180.0°
C5	S4	C3	C2	149.5°	180.0°
C5	S4	C3	H31C	90.0°	60.0°
C5	S4	C3	H32C	28.9°	60.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	S4	151.3°	115.0°
C2	C1	H11C	H12C	180.0°	180.0°
C1	C2	C3	H31C	88.2°	125.0°
C1	C2	C3	H32C	30.7°	5.0°
C2	C3	S4	H31C	120.6°	120.0°
C2	C3	S4	H32C	120.5°	120.0°
C3	C2	C1	H11C	0.0°	180.0°
C3	C2	C1	H12C	180.0°	0.0°
C2	C3	H31C	H32C	118.4°	120.0°
C17	C15	N14	O16	179.4°	180.0°
C15	C17	C18	C19	158.1°	180.0°
C15	C17	C18	H171	120.5°	120.0°
C15	C17	C18	H172	120.5°	120.0°
C17	C15	N14	H14	1.4°	4.6°
C15	C17	H171	H172	118.5°	119.9°
C15	C17	C18	H181	37.3°	60.0°
C15	C17	C18	H182	81.1°	60.0°
N14	C15	C17	C18	117.1°	180.0°
N14	C15	C17	H171	122.4°	60.0°
N14	C15	C17	H172	3.5°	59.9°
O16	C15	C17	C18	63.5°	0.0°
O16	C15	N14	H14	179.2°	175.4°
O16	C15	C17	H171	57.0°	120.0°
O16	C15	C17	H172	176.0°	120.0°
C18	C19	O20	O21	179.7°	179.9°
C19	C18	C17	H181	120.8°	120.0°
C19	C18	C17	H182	120.8°	120.0°
C19	C18	C17	H171	37.6°	60.0°
C19	C18	C17	H172	81.4°	60.0°
C19	C18	H181	H182	117.4°	120.0°
C18	C19	O21	H21	179.8°	180.0°
O20	C19	C18	C17	123.2°	0.0°
O20	C19	C18	H181	116.0°	120.1°
O20	C19	C18	H182	2.3°	120.0°
O20	C19	O21	H21	0.0°	0.1°
O21	C19	C18	C17	57.1°	180.0°
O21	C19	C18	H181	63.7°	60.0°
O21	C19	C18	H182	177.9°	59.9°
S4	C3	C2	H2	28.7°	65.1°
S4	C3	H31C	H32C	118.4°	120.0°
C18	C17	H171	H172	118.5°	120.1°
C17	C18	H181	H182	117.5°	120.0°
H8	C8	C9	H9	0.3°	0.3°
H11C	C1	C2	H2	180.0°	0.0°
H12C	C1	C2	H2	0.0°	179.9°
H2	C2	C3	H31C	91.8°	55.0°
H2	C2	C3	H32C	149.3°	175.0°
H171	C17	C18	H181	83.2°	60.0°
H171	C17	C18	H182	158.4°	180.0°
H172	C17	C18	H181	157.8°	180.0°
H172	C17	C18	H182	39.4°	60.0°

Definition date:	2012-02-15
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4AJ4