VO1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C3	sing	1.51Å	1.48Å
C3	N2	sing	1.32Å	1.38Å	Aromatic
C3	C4	doub	1.33Å	1.38Å	Aromatic
N2	C1	doub	1.30Å	1.36Å	Aromatic
C4	S5	sing	1.76Å	1.73Å	Aromatic
C1	N7	sing	1.39Å	1.35Å
C1	S5	sing	1.71Å	1.71Å	Aromatic
N7	C8	sing	1.39Å	1.39Å
O14	C15	sing	1.43Å	1.44Å
O14	C13	sing	1.36Å	1.37Å
C17	C18	doub	1.38Å	1.40Å	Aromatic
C17	C16	sing	1.38Å	1.41Å	Aromatic
C18	C19	sing	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.51Å	1.51Å
C16	C21	doub	1.38Å	1.40Å	Aromatic
C19	C20	doub	1.38Å	1.40Å	Aromatic
C21	C20	sing	1.38Å	1.40Å	Aromatic
C8	C13	doub	1.40Å	1.40Å	Aromatic
C8	N9	sing	1.32Å	1.35Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
N9	C10	doub	1.32Å	1.35Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
N7	H5	sing	0.97Å	1.00Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C17	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å
C20	H14	sing	1.08Å	1.08Å
C21	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C3	N2	118.7°	122.7°
C6	C3	C4	126.7°	122.7°
C3	C6	H2	109.5°	109.5°
C3	C6	H3	109.5°	109.4°
C3	C6	H4	109.5°	109.5°
N2	C3	C4	114.7°	114.6°
C3	N2	C1	111.1°	116.9°
C3	C4	S5	110.1°	108.1°
C3	C4	H1	124.9°	126.0°
N2	C1	N7	120.9°	124.9°
N2	C1	S5	113.5°	110.1°
C4	S5	C1	90.6°	90.4°
S5	C4	H1	124.9°	126.0°
N7	C1	S5	125.6°	124.9°
C1	N7	C8	129.6°	120.0°
C1	N7	H5	115.2°	120.0°
N7	C8	C13	120.5°	119.8°
N7	C8	N9	117.3°	119.7°
C8	N7	H5	115.2°	120.0°
C15	O14	C13	114.2°	117.0°
O14	C15	C16	111.1°	109.5°
O14	C15	H9	109.1°	109.5°
O14	C15	H10	109.1°	109.5°
O14	C13	C8	120.6°	120.5°
O14	C13	C12	120.3°	120.5°
C18	C17	C16	120.2°	120.1°
C17	C18	C19	119.8°	120.0°
C18	C17	H11	119.9°	120.0°
C17	C18	H12	120.1°	120.0°
C17	C16	C15	120.0°	120.1°
C17	C16	C21	119.6°	120.0°
C16	C17	H11	119.9°	120.0°
C18	C19	C20	120.1°	120.0°
C19	C18	H12	120.1°	120.0°
C18	C19	H13	119.9°	120.0°
C15	C16	C21	120.4°	120.0°
C16	C15	H9	109.1°	109.5°
C16	C15	H10	109.1°	109.4°
C16	C21	C20	120.0°	120.0°
C16	C21	H15	120.0°	120.0°
C19	C20	C21	120.2°	120.0°
C20	C19	H13	120.0°	120.0°
C19	C20	H14	119.9°	120.0°
C21	C20	H14	119.9°	120.0°
C20	C21	H15	120.0°	120.0°
C13	C8	N9	122.2°	120.5°
C8	C13	C12	119.1°	119.0°
C8	N9	C10	118.6°	121.6°
C13	C12	C11	118.8°	118.5°
C13	C12	H8	120.6°	120.8°
N9	C10	C11	122.1°	121.0°
N9	C10	H6	119.0°	119.5°
C12	C11	C10	119.2°	119.3°
C12	C11	H7	120.4°	120.3°
C11	C12	H8	120.6°	120.7°
C11	C10	H6	118.9°	119.5°
C10	C11	H7	120.4°	120.3°
H2	C6	H3	109.4°	109.5°
H2	C6	H4	109.4°	109.4°
H3	C6	H4	109.5°	109.5°
H9	C15	H10	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C3	N2	C4	179.9°	179.9°
C6	C3	N2	C1	179.9°	180.0°
C6	C3	C4	S5	179.8°	179.8°
C6	C3	C4	H1	0.2°	0.0°
C3	C6	H2	H3	120.0°	120.0°
C3	C6	H2	H4	120.0°	120.0°
C3	C6	H3	H4	120.0°	120.0°
N2	C3	C4	S5	0.3°	0.3°
C3	N2	C1	N7	179.9°	180.0°
C3	N2	C1	S5	0.0°	0.2°
N2	C3	C4	H1	179.7°	180.0°
N2	C3	C6	H2	0.0°	90.0°
N2	C3	C6	H3	120.0°	150.0°
N2	C3	C6	H4	120.0°	30.0°
C4	C3	N2	C1	0.2°	0.0°
C3	C4	S5	H1	180.0°	179.7°
C3	C4	S5	C1	0.2°	0.3°
C4	C3	C6	H2	179.9°	90.1°
C4	C3	C6	H3	59.9°	30.0°
C4	C3	C6	H4	60.1°	150.0°
N2	C1	S5	C4	0.1°	0.3°
N2	C1	N7	S5	179.9°	179.7°
N2	C1	N7	C8	177.9°	179.7°
N2	C1	N7	H5	2.1°	0.3°
C4	S5	C1	N7	179.8°	179.9°
C1	N7	C8	H5	180.0°	180.0°
C1	N7	C8	C13	177.2°	180.0°
C1	N7	C8	N9	2.8°	0.3°
S5	C1	N7	C8	2.2°	0.0°
C1	S5	C4	H1	179.7°	179.9°
S5	C1	N7	H5	177.8°	180.0°
N7	C8	C13	O14	0.6°	0.0°
N7	C8	C13	N9	180.0°	179.7°
N7	C8	C13	C12	179.5°	179.8°
N7	C8	N9	C10	179.5°	180.0°
O14	C15	C16	C17	153.6°	89.7°
O14	C15	C16	H9	120.2°	120.1°
O14	C15	C16	H10	120.3°	120.0°
O14	C15	C16	C21	26.8°	90.0°
C15	O14	C13	C8	173.9°	180.0°
C15	O14	C13	C12	6.2°	0.2°
O14	C15	H9	H10	119.3°	120.0°
C13	O14	C15	C16	97.9°	180.0°
O14	C13	C8	C12	179.9°	179.8°
O14	C13	C8	N9	179.4°	179.7°
O14	C13	C12	C11	179.9°	179.7°
O14	C13	C12	H8	0.1°	0.0°
C13	O14	C15	H9	141.9°	59.9°
C13	O14	C15	H10	22.4°	60.0°
C18	C17	C16	H11	180.0°	180.0°
C17	C18	C19	H12	180.0°	180.0°
C18	C17	C16	C15	179.6°	180.0°
C18	C17	C16	C21	0.1°	0.3°
C17	C18	C19	C20	0.2°	0.0°
C17	C18	C19	H13	179.8°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C17	C16	C15	C21	179.5°	179.7°
C17	C16	C21	C20	0.1°	0.5°
C17	C16	C15	H9	33.4°	150.2°
C17	C16	C15	H10	86.1°	30.3°
C16	C17	C18	H12	179.9°	180.0°
C17	C16	C21	H15	179.9°	179.8°
C18	C19	C20	H13	180.0°	180.0°
C18	C19	C20	C21	0.2°	0.2°
C19	C18	C17	H11	179.9°	180.0°
C18	C19	C20	H14	179.8°	180.0°
C15	C16	C21	C20	179.6°	179.8°
C16	C15	H9	H10	119.3°	120.0°
C15	C16	C17	H11	0.4°	0.0°
C15	C16	C21	H15	0.4°	0.1°
C16	C21	C20	C19	0.2°	0.5°
C16	C21	C20	H15	180.0°	179.7°
C21	C16	C15	H9	147.1°	30.1°
C21	C16	C15	H10	93.4°	150.0°
C21	C16	C17	H11	179.9°	179.7°
C16	C21	C20	H14	179.8°	179.7°
C19	C20	C21	H14	180.0°	179.7°
C20	C19	C18	H12	179.8°	180.0°
C19	C20	C21	H15	179.8°	179.8°
C21	C20	C19	H13	179.8°	179.8°
C13	C8	N9	C10	0.5°	0.3°
C8	C13	C12	C11	0.0°	0.5°
C13	C8	N7	H5	2.8°	0.0°
C8	C13	C12	H8	180.0°	179.8°
N9	C8	C13	C12	0.5°	0.5°
C8	N9	C10	C11	0.1°	0.1°
N9	C8	N7	H5	177.2°	179.7°
C8	N9	C10	H6	179.9°	180.0°
C13	C12	C11	H8	180.0°	179.7°
C13	C12	C11	C10	0.4°	0.3°
C13	C12	C11	H7	179.6°	179.8°
N9	C10	C11	C12	0.3°	0.0°
N9	C10	C11	H6	180.0°	179.9°
N9	C10	C11	H7	179.7°	180.0°
C12	C11	C10	H7	180.0°	180.0°
C12	C11	C10	H6	179.7°	180.0°
C10	C11	C12	H8	179.6°	180.0°
H2	C6	H3	H4	120.0°	120.0°
H6	C10	C11	H7	0.3°	0.1°
H7	C11	C12	H8	0.4°	0.0°
H11	C17	C18	H12	0.2°	0.0°
H12	C18	C19	H13	0.2°	0.0°
H13	C19	C20	H14	0.2°	0.0°
H14	C20	C21	H15	0.2°	0.0°

Release date:	2013-09-25
Definition date:	2013-09-10
Last modified:	2013-09-20
Release status:	REL
Processing site:	RCSB
Derived from:	4MLE