JVD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C12	sing	1.53Å	1.53Å
C9	C11	sing	1.53Å	1.53Å
C12	C11	sing	1.53Å	1.55Å
C12	N16	sing	1.47Å	1.46Å
C11	C8	sing	1.53Å	1.53Å
N16	C7	sing	1.35Å	1.38Å
O17	C7	doub	1.22Å	1.24Å
C7	C4	sing	1.48Å	1.49Å
C4	C3	doub	1.39Å	1.41Å	Aromatic
C4	C1	sing	1.40Å	1.40Å	Aromatic
C3	C5	sing	1.39Å	1.41Å	Aromatic
C1	C2	doub	1.36Å	1.40Å	Aromatic
C5	N13	sing	1.37Å	1.37Å	Aromatic
C5	C6	doub	1.41Å	1.39Å	Aromatic
N13	N14	sing	1.29Å	1.35Å	Aromatic
C2	C6	sing	1.40Å	1.40Å	Aromatic
C6	N15	sing	1.35Å	1.37Å	Aromatic
N14	N15	doub	1.29Å	1.33Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
N13	H15	sing	0.97Å	1.00Å
N16	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C12	C11	114.5°	109.5°
C10	C12	N16	109.6°	109.5°
C12	C10	H10	109.5°	109.5°
C12	C10	H11	109.4°	109.5°
C12	C10	H12	109.4°	109.5°
C10	C12	H14	106.5°	109.5°
C9	C11	C12	111.4°	109.5°
C9	C11	C8	110.1°	109.5°
C11	C9	H7	109.5°	109.5°
C11	C9	H8	109.5°	109.5°
C11	C9	H9	109.5°	109.5°
C9	C11	H13	107.0°	109.5°
C11	C12	N16	112.3°	109.5°
C12	C11	C8	114.1°	109.5°
C12	C11	H13	106.8°	109.4°
C11	C12	H14	106.2°	109.4°
C12	N16	C7	116.5°	120.0°
N16	C12	H14	107.3°	109.5°
C12	N16	H16	121.8°	119.9°
C11	C8	H4	109.5°	109.5°
C11	C8	H5	109.4°	109.5°
C11	C8	H6	109.5°	109.4°
C8	C11	H13	107.1°	109.5°
N16	C7	O17	122.7°	120.0°
N16	C7	C4	118.5°	120.0°
C7	N16	H16	121.8°	120.0°
O17	C7	C4	118.7°	120.0°
C7	C4	C3	122.5°	119.9°
C7	C4	C1	116.4°	119.9°
C3	C4	C1	121.1°	120.2°
C4	C3	C5	115.9°	119.5°
C4	C3	H3	122.0°	120.3°
C4	C1	C2	121.3°	120.6°
C4	C1	H1	119.3°	119.8°
C3	C5	N13	133.3°	134.9°
C3	C5	C6	124.1°	119.9°
C5	C3	H3	122.1°	120.2°
C1	C2	C6	118.6°	120.0°
C2	C1	H1	119.4°	119.7°
C1	C2	H2	120.7°	120.0°
N13	C5	C6	102.7°	105.2°
C5	N13	N14	112.1°	108.1°
C5	N13	H15	124.0°	125.9°
C5	C6	C2	119.0°	119.8°
C5	C6	N15	110.2°	105.6°
N13	N14	N15	107.6°	111.8°
N14	N13	H15	124.0°	126.0°
C2	C6	N15	130.8°	134.5°
C6	C2	H2	120.7°	120.1°
C6	N15	N14	107.4°	109.3°
H4	C8	H5	109.5°	109.5°
H4	C8	H6	109.5°	109.5°
H5	C8	H6	109.5°	109.4°
H7	C9	H8	109.4°	109.4°
H7	C9	H9	109.5°	109.5°
H8	C9	H9	109.5°	109.5°
H10	C10	H11	109.4°	109.4°
H10	C10	H12	109.5°	109.4°
H11	C10	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C12	C11	C9	57.0°	180.0°
C10	C12	C11	N16	125.8°	120.0°
C10	C12	C11	H14	117.2°	120.0°
C10	C12	N16	H14	115.3°	120.0°
C10	C12	C11	C8	68.4°	60.0°
C10	C12	N16	C7	123.2°	85.0°
C12	C10	H10	H11	120.0°	120.0°
C12	C10	H10	H12	120.0°	120.0°
C12	C10	H11	H12	120.0°	120.1°
C10	C12	C11	H13	173.5°	60.0°
C10	C12	N16	H16	56.8°	95.0°
C9	C11	C12	C8	125.4°	120.1°
C9	C11	C12	H13	116.5°	120.0°
C9	C11	C12	N16	177.3°	59.9°
C9	C11	C8	H13	115.9°	120.0°
C9	C11	C8	H4	180.0°	60.0°
C9	C11	C8	H5	60.0°	180.0°
C9	C11	C8	H6	60.0°	60.0°
C11	C9	H7	H8	120.0°	120.0°
C11	C9	H7	H9	120.0°	120.0°
C11	C9	H8	H9	120.0°	120.0°
C9	C11	C12	H14	60.2°	60.0°
C11	C12	N16	H14	116.4°	120.0°
C12	C11	C8	H13	117.9°	120.0°
C11	C12	N16	C7	108.4°	155.0°
C12	C11	C8	H4	53.9°	180.0°
C12	C11	C8	H5	66.1°	59.9°
C12	C11	C8	H6	173.9°	60.0°
C12	C11	C9	H7	180.0°	60.0°
C12	C11	C9	H8	60.0°	180.0°
C12	C11	C9	H9	60.0°	60.1°
C11	C12	C10	H10	180.0°	60.0°
C11	C12	C10	H11	60.0°	60.0°
C11	C12	C10	H12	60.0°	179.9°
C11	C12	N16	H16	71.5°	25.0°
N16	C12	C11	C8	57.3°	180.0°
C12	N16	C7	H16	180.0°	180.0°
C12	N16	C7	O17	1.2°	0.0°
C12	N16	C7	C4	178.9°	180.0°
N16	C12	C10	H10	52.9°	180.0°
N16	C12	C10	H11	172.8°	60.0°
N16	C12	C10	H12	67.2°	60.0°
N16	C12	C11	H13	60.8°	60.0°
C11	C8	H4	H5	120.0°	120.1°
C11	C8	H4	H6	120.0°	120.0°
C11	C8	H5	H6	120.0°	120.0°
C8	C11	C9	H7	52.4°	180.0°
C8	C11	C9	H8	67.6°	60.0°
C8	C11	C9	H9	172.4°	60.0°
C8	C11	C12	H14	174.3°	60.0°
N16	C7	O17	C4	177.7°	180.0°
N16	C7	C4	C3	3.1°	180.0°
N16	C7	C4	C1	175.8°	0.0°
C7	N16	C12	H14	7.9°	35.0°
O17	C7	C4	C3	179.1°	0.0°
O17	C7	C4	C1	2.0°	180.0°
O17	C7	N16	H16	178.8°	180.0°
C7	C4	C3	C1	178.9°	180.0°
C7	C4	C3	C5	179.1°	179.4°
C7	C4	C1	C2	179.2°	180.0°
C7	C4	C1	H1	0.8°	0.4°
C7	C4	C3	H3	0.9°	0.3°
C4	C7	N16	H16	1.1°	0.0°
C4	C3	C5	H3	180.0°	179.1°
C3	C4	C1	C2	0.3°	0.0°
C4	C3	C5	N13	179.8°	179.1°
C4	C3	C5	C6	0.4°	0.9°
C3	C4	C1	H1	179.7°	179.6°
C1	C4	C3	C5	0.3°	0.6°
C4	C1	C2	H1	180.0°	179.6°
C4	C1	C2	C6	0.4°	0.3°
C4	C1	C2	H2	179.6°	179.7°
C1	C4	C3	H3	179.7°	179.7°
C3	C5	N13	C6	179.5°	180.0°
C3	C5	N13	N14	180.0°	179.0°
C3	C5	C6	C2	0.6°	0.6°
C3	C5	C6	N15	179.3°	179.4°
C3	C5	N13	H15	0.0°	0.0°
C1	C2	C6	C5	0.6°	0.0°
C1	C2	C6	H2	180.0°	180.0°
C1	C2	C6	N15	179.2°	180.0°
C5	N13	N14	H15	180.0°	179.0°
N13	C5	C6	C2	179.9°	179.4°
N13	C5	C6	N15	0.3°	0.6°
C5	N13	N14	N15	1.1°	1.1°
N13	C5	C3	H3	0.2°	0.0°
C6	C5	N13	N14	0.5°	1.0°
C5	C6	C2	N15	179.8°	180.0°
C5	C6	N15	N14	0.9°	0.0°
C5	C6	C2	H2	179.5°	180.0°
C6	C5	C3	H3	179.6°	180.0°
C6	C5	N13	H15	179.5°	180.0°
N13	N14	N15	C6	1.2°	0.7°
C2	C6	N15	N14	179.2°	180.0°
C6	C2	C1	H1	179.6°	179.9°
N15	C6	C2	H2	0.7°	0.0°
N15	N14	N13	H15	178.9°	179.9°
H1	C1	C2	H2	0.4°	0.1°
H4	C8	H5	H6	120.0°	120.0°
H4	C8	C11	H13	64.1°	60.0°
H5	C8	C11	H13	175.9°	60.0°
H6	C8	C11	H13	55.9°	180.0°
H7	C9	H8	H9	120.0°	120.0°
H7	C9	C11	H13	63.6°	59.9°
H8	C9	C11	H13	176.4°	60.0°
H9	C9	C11	H13	56.4°	180.0°
H10	C10	H11	H12	120.0°	119.9°
H10	C10	C12	H14	62.9°	60.0°
H11	C10	C12	H14	57.1°	180.0°
H12	C10	C12	H14	177.0°	60.0°
H13	C11	C12	H14	56.2°	180.0°
H14	C12	N16	H16	172.1°	145.0°

Release date:	2019-03-27
Definition date:	2018-10-02
Last modified:	2019-03-22
Release status:	REL
Processing site:	RCSB
Derived from:	6MNH