JV8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.37Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C6	O	sing	1.36Å	1.36Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
O	C7	sing	1.43Å	1.47Å
C4	C5	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.51Å	1.51Å
C8	N	sing	1.35Å	1.35Å
C8	O1	doub	1.21Å	1.23Å
N	C9	sing	1.40Å	1.41Å
C9	C10	doub	1.40Å	1.39Å	Aromatic
C9	C17	sing	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.36Å	1.36Å	Aromatic
C17	C16	doub	1.40Å	1.42Å	Aromatic
C11	C12	doub	1.40Å	1.41Å	Aromatic
C16	C12	sing	1.42Å	1.42Å	Aromatic
C16	C15	sing	1.41Å	1.42Å	Aromatic
C12	C13	sing	1.40Å	1.42Å	Aromatic
C15	C14	doub	1.36Å	1.36Å	Aromatic
C13	N1	doub	1.31Å	1.33Å	Aromatic
C14	N1	sing	1.33Å	1.34Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
N	H11	sing	0.97Å	1.00Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.08Å	1.08Å
C3	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	120.6°	120.0°
C	C1	C6	121.4°	120.0°
C1	C	H12	109.5°	109.4°
C1	C	H13	109.5°	109.5°
C1	C	H14	109.5°	109.5°
C1	C2	C3	121.1°	120.1°
C2	C1	C6	117.9°	119.9°
C1	C2	H15	119.4°	120.0°
C2	C3	C4	120.2°	120.1°
C3	C2	H15	119.5°	119.9°
C2	C3	H16	119.9°	120.0°
C1	C6	O	114.2°	120.0°
C1	C6	C5	121.6°	119.9°
C3	C4	C5	120.4°	120.0°
C3	C4	H1	119.8°	119.9°
C4	C3	H16	119.9°	119.9°
O	C6	C5	124.1°	120.1°
C6	O	C7	119.2°	117.0°
C6	C5	C4	118.7°	120.0°
C6	C5	H2	120.6°	120.0°
O	C7	C8	116.7°	109.5°
O	C7	H3	107.6°	109.5°
O	C7	H4	107.7°	109.4°
C5	C4	H1	119.8°	120.0°
C4	C5	H2	120.7°	120.0°
C7	C8	N	114.8°	120.0°
C7	C8	O1	120.5°	120.0°
C8	C7	H3	107.6°	109.5°
C8	C7	H4	107.6°	109.5°
N	C8	O1	124.7°	120.0°
C8	N	C9	129.2°	120.0°
C8	N	H11	115.4°	120.0°
N	C9	C10	116.3°	119.6°
N	C9	C17	124.1°	119.6°
C9	N	H11	115.4°	120.0°
C10	C9	C17	119.5°	120.7°
C9	C10	C11	121.5°	121.0°
C9	C10	H5	119.3°	119.5°
C9	C17	C16	120.6°	119.3°
C9	C17	H10	119.7°	120.3°
C10	C11	C12	120.5°	119.7°
C11	C10	H5	119.3°	119.5°
C10	C11	H6	119.7°	120.1°
C17	C16	C12	119.2°	119.6°
C17	C16	C15	122.8°	122.1°
C16	C17	H10	119.7°	120.3°
C11	C12	C16	118.7°	119.6°
C11	C12	C13	124.3°	121.9°
C12	C11	H6	119.8°	120.1°
C12	C16	C15	118.0°	118.3°
C16	C12	C13	116.9°	118.5°
C16	C15	C14	119.1°	118.7°
C16	C15	H9	120.4°	120.7°
C12	C13	N1	124.2°	119.9°
C12	C13	H7	117.9°	120.0°
C15	C14	N1	124.2°	121.8°
C15	C14	H8	117.9°	119.1°
C14	C15	H9	120.5°	120.6°
C13	N1	C14	117.5°	122.8°
N1	C13	H7	117.9°	120.0°
N1	C14	H8	117.9°	119.1°
H3	C7	H4	109.4°	109.4°
H12	C	H13	109.4°	109.5°
H12	C	H14	109.5°	109.5°
H13	C	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	C6	176.5°	179.7°
C	C1	C2	C3	174.7°	179.8°
C	C1	C6	O	12.5°	0.1°
C	C1	C6	C5	172.2°	180.0°
C1	C	H12	H13	120.0°	120.0°
C1	C	H12	H14	120.0°	120.0°
C1	C	H13	H14	120.0°	120.0°
C	C1	C2	H15	5.3°	0.3°
C1	C2	C3	H15	180.0°	179.9°
C1	C2	C3	C4	1.5°	0.1°
C2	C1	C6	O	170.9°	179.6°
C2	C1	C6	C5	4.3°	0.3°
C2	C1	C	H12	91.8°	89.7°
C2	C1	C	H13	148.2°	30.3°
C2	C1	C	H14	28.2°	150.3°
C1	C2	C3	H16	178.5°	179.9°
C3	C2	C1	C6	1.9°	0.1°
C2	C3	C4	H16	180.0°	180.0°
C2	C3	C4	C5	2.6°	0.3°
C2	C3	C4	H1	177.4°	179.8°
C1	C6	O	C5	175.1°	179.9°
C1	C6	O	C7	168.7°	180.0°
C1	C6	C5	C4	3.2°	0.5°
C1	C6	C5	H2	176.8°	179.4°
C6	C1	C	H12	91.8°	90.0°
C6	C1	C	H13	28.2°	150.0°
C6	C1	C	H14	148.2°	30.0°
C6	C1	C2	H15	178.1°	179.9°
C3	C4	C5	C6	0.3°	0.5°
C3	C4	C5	H1	180.0°	179.5°
C3	C4	C5	H2	179.7°	179.4°
C4	C3	C2	H15	178.5°	180.0°
O	C6	C5	C4	171.5°	179.4°
C6	O	C7	C8	80.8°	180.0°
O	C6	C5	H2	8.5°	0.7°
C6	O	C7	H3	40.3°	59.9°
C6	O	C7	H4	158.2°	60.1°
C5	C6	O	C7	16.2°	0.1°
C6	C5	C4	H2	180.0°	179.9°
C6	C5	C4	H1	179.7°	180.0°
O	C7	C8	H3	121.1°	120.1°
O	C7	C8	H4	121.1°	120.0°
O	C7	C8	N	165.1°	179.9°
O	C7	C8	O1	14.7°	0.1°
O	C7	H3	H4	116.7°	120.0°
C5	C4	C3	H16	177.4°	179.7°
C7	C8	N	O1	179.8°	180.0°
C7	C8	N	C9	177.0°	174.7°
C8	C7	H3	H4	116.7°	120.0°
C7	C8	N	H11	3.0°	5.3°
C8	N	C9	H11	180.0°	180.0°
C8	N	C9	C10	169.1°	146.3°
C8	N	C9	C17	13.1°	33.7°
N	C8	C7	H3	73.8°	60.0°
N	C8	C7	H4	44.1°	60.0°
O1	C8	N	C9	3.3°	5.3°
O1	C8	C7	H3	106.4°	120.0°
O1	C8	C7	H4	135.7°	120.0°
O1	C8	N	H11	176.7°	174.7°
N	C9	C10	C17	177.9°	180.0°
N	C9	C10	C11	176.7°	180.0°
N	C9	C17	C16	176.4°	179.5°
N	C9	C10	H5	3.3°	0.3°
N	C9	C17	H10	3.7°	0.3°
C9	C10	C11	H5	180.0°	179.7°
C10	C9	C17	C16	1.4°	0.6°
C9	C10	C11	C12	0.1°	0.3°
C9	C10	C11	H6	179.9°	179.7°
C10	C9	C17	H10	178.6°	179.7°
C10	C9	N	H11	10.9°	33.7°
C17	C9	C10	C11	1.2°	0.0°
C9	C17	C16	H10	180.0°	179.1°
C9	C17	C16	C12	0.3°	0.8°
C9	C17	C16	C15	177.6°	179.8°
C17	C9	C10	H5	178.8°	179.7°
C17	C9	N	H11	166.9°	146.3°
C10	C11	C12	H6	180.0°	179.9°
C10	C11	C12	C16	1.1°	0.0°
C10	C11	C12	C13	176.7°	180.0°
C17	C16	C12	C11	0.9°	0.5°
C17	C16	C12	C15	178.0°	179.4°
C17	C16	C12	C13	177.1°	179.4°
C17	C16	C15	C14	177.1°	179.4°
C17	C16	C15	H9	2.9°	0.7°
C11	C12	C16	C13	178.0°	179.9°
C11	C12	C16	C15	178.9°	179.9°
C11	C12	C13	N1	178.3°	179.9°
C12	C11	C10	H5	179.9°	180.0°
C11	C12	C13	H7	1.7°	0.1°
C12	C16	C15	C14	0.9°	0.0°
C16	C12	C13	N1	0.4°	0.0°
C16	C12	C11	H6	178.9°	180.0°
C16	C12	C13	H7	179.6°	180.0°
C12	C16	C15	H9	179.1°	180.0°
C12	C16	C17	H10	179.6°	180.0°
C15	C16	C12	C13	0.9°	0.0°
C16	C15	C14	H9	180.0°	179.9°
C16	C15	C14	N1	0.3°	0.0°
C16	C15	C14	H8	179.7°	180.0°
C15	C16	C17	H10	2.4°	0.7°
C12	C13	N1	H7	180.0°	180.0°
C12	C13	N1	C14	0.3°	0.0°
C13	C12	C11	H6	3.3°	0.1°
C15	C14	N1	C13	0.3°	0.0°
C15	C14	N1	H8	180.0°	180.0°
C13	N1	C14	H8	179.7°	180.0°
C14	N1	C13	H7	179.7°	180.0°
N1	C14	C15	H9	179.7°	180.0°
H1	C4	C5	H2	0.3°	0.1°
H1	C4	C3	H16	2.6°	0.2°
H5	C10	C11	H6	0.1°	0.1°
H8	C14	C15	H9	0.3°	0.0°
H12	C	H13	H14	120.0°	120.0°
H15	C2	C3	H16	1.5°	0.0°

Release date:	2019-05-08
Definition date:	2019-04-02
Last modified:	2019-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	6R8R