VE0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	N2	sing	1.42Å	1.33Å
N2	C10	sing	1.38Å	1.34Å
N3	C10	doub	1.30Å	1.30Å
C10	C2	sing	1.48Å	1.47Å
C8	C9	sing	1.53Å	1.52Å
C8	C7	sing	1.53Å	1.52Å
C9	N1	sing	1.47Å	1.48Å
C7	C6	sing	1.53Å	1.52Å
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.40Å	1.42Å	Aromatic
N1	C3	sing	1.39Å	1.43Å
N1	C5	sing	1.47Å	1.48Å
C6	C5	sing	1.53Å	1.53Å
C1	C	sing	1.39Å	1.37Å	Aromatic
C3	N	doub	1.32Å	1.33Å	Aromatic
C	C4	doub	1.38Å	1.38Å	Aromatic
N	C4	sing	1.32Å	1.32Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
N2	H5	sing	0.97Å	1.00Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
N3	H13	sing	0.97Å	1.00Å
C4	H14	sing	1.08Å	1.08Å
O	H15	sing	0.97Å	0.95Å
C	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	N2	C10	117.1°	120.0°
O	N2	H5	121.4°	120.0°
N2	O	H15	109.5°	114.0°
N2	C10	N3	121.6°	120.0°
N2	C10	C2	118.0°	120.0°
C10	N2	H5	121.4°	120.0°
N3	C10	C2	120.3°	120.0°
C10	N3	H13	112.0°	120.0°
C10	C2	C1	120.9°	120.6°
C10	C2	C3	120.9°	120.6°
C9	C8	C7	110.0°	109.3°
C8	C9	N1	110.8°	109.5°
C9	C8	H3	109.4°	109.5°
C9	C8	H4	109.4°	109.5°
C8	C9	H6	109.1°	109.4°
C8	C9	H7	109.1°	109.5°
C8	C7	C6	111.4°	109.2°
C8	C7	H1	109.0°	109.6°
C8	C7	H2	109.0°	109.6°
C7	C8	H3	109.3°	109.5°
C7	C8	H4	109.3°	109.5°
C9	N1	C3	115.8°	111.0°
C9	N1	C5	110.7°	111.2°
N1	C9	H6	109.2°	109.5°
N1	C9	H7	109.1°	109.5°
C7	C6	C5	109.9°	109.3°
C6	C7	H1	109.0°	109.5°
C6	C7	H2	109.0°	109.4°
C7	C6	H11	109.4°	109.4°
C7	C6	H12	109.4°	109.5°
C1	C2	C3	118.1°	118.8°
C2	C1	C	119.4°	118.4°
C2	C1	H8	120.3°	120.8°
C2	C3	N1	118.0°	119.8°
C2	C3	N	121.2°	120.4°
C3	N1	C5	114.7°	111.0°
N1	C3	N	120.8°	119.8°
N1	C5	C6	113.5°	109.5°
N1	C5	H9	108.4°	109.5°
N1	C5	H10	108.5°	109.5°
C6	C5	H9	108.5°	109.4°
C6	C5	H10	108.5°	109.4°
C5	C6	H11	109.4°	109.5°
C5	C6	H12	109.4°	109.6°
C1	C	C4	118.3°	119.5°
C	C1	H8	120.3°	120.8°
C1	C	H16	120.8°	120.2°
C3	N	C4	119.4°	121.8°
C	C4	N	123.5°	121.2°
C	C4	H14	118.2°	119.4°
C4	C	H16	120.8°	120.3°
N	C4	H14	118.3°	119.4°
H1	C7	H2	109.5°	109.5°
H3	C8	H4	109.5°	109.5°
H6	C9	H7	109.4°	109.5°
H9	C5	H10	109.5°	109.5°
H11	C6	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	N2	C10	H5	180.0°	179.9°
O	N2	C10	N3	6.6°	0.0°
O	N2	C10	C2	175.1°	180.0°
N2	C10	N3	C2	178.3°	180.0°
N2	C10	C2	C1	37.3°	6.4°
N2	C10	C2	C3	146.8°	173.7°
N2	C10	N3	H13	178.3°	173.2°
C10	N2	O	H15	180.0°	180.0°
N3	C10	C2	C1	141.0°	173.6°
N3	C10	C2	C3	34.9°	6.3°
N3	C10	N2	H5	173.4°	179.9°
C10	C2	C1	C3	176.1°	179.9°
C10	C2	C3	N1	5.6°	0.3°
C10	C2	C1	C	173.9°	179.9°
C10	C2	C3	N	174.0°	179.4°
C2	C10	N2	H5	4.9°	0.0°
C10	C2	C1	H8	6.1°	0.4°
C2	C10	N3	H13	0.0°	6.8°
C9	C8	C7	H3	120.1°	119.9°
C9	C8	C7	H4	120.1°	120.0°
C8	C9	N1	H6	120.2°	120.0°
C8	C9	N1	H7	120.2°	120.0°
C9	C8	C7	C6	56.1°	57.6°
C8	C9	N1	C3	169.0°	174.2°
C8	C9	N1	C5	58.4°	61.8°
C9	C8	C7	H1	176.4°	177.6°
C9	C8	C7	H2	64.2°	62.2°
C9	C8	H3	H4	119.8°	120.1°
C8	C9	H6	H7	119.4°	120.0°
C7	C8	C9	N1	58.7°	59.2°
C8	C7	C6	H1	120.3°	120.0°
C8	C7	C6	H2	120.3°	120.0°
C8	C7	C6	C5	52.6°	57.6°
C8	C7	H1	H2	119.1°	120.2°
C7	C8	H3	H4	119.7°	120.1°
C7	C8	C9	H6	61.5°	179.2°
C7	C8	C9	H7	178.9°	60.8°
C8	C7	C6	H11	67.5°	62.3°
C8	C7	C6	H12	172.6°	177.6°
C9	N1	C3	C2	74.5°	111.8°
C9	N1	C3	C5	130.8°	124.2°
C9	N1	C5	C6	56.2°	61.8°
C9	N1	C3	N	105.9°	69.1°
N1	C9	C8	H3	61.4°	179.1°
N1	C9	C8	H4	178.8°	60.8°
N1	C9	H6	H7	119.4°	120.0°
C9	N1	C5	H9	64.4°	58.2°
C9	N1	C5	H10	176.9°	178.3°
C7	C6	C5	N1	53.0°	59.1°
C7	C6	C5	H11	120.1°	119.9°
C7	C6	C5	H12	120.1°	120.0°
C6	C7	H1	H2	119.1°	120.0°
C6	C7	C8	H3	64.0°	177.6°
C6	C7	C8	H4	176.2°	62.4°
C7	C6	C5	H9	67.6°	60.9°
C7	C6	C5	H10	173.6°	179.2°
C7	C6	H11	H12	119.8°	120.1°
C1	C2	C3	N1	178.3°	179.7°
C2	C1	C	H8	180.0°	179.7°
C1	C2	C3	N	2.1°	0.5°
C2	C1	C	C4	0.7°	0.2°
C2	C1	C	H16	179.3°	179.7°
C2	C3	N1	N	179.6°	179.2°
C2	C3	N1	C5	154.6°	124.0°
C3	C2	C1	C	2.2°	0.0°
C2	C3	N	C4	0.4°	0.8°
C3	C2	C1	H8	177.8°	179.7°
C3	N1	C5	C6	170.5°	174.2°
N1	C3	N	C4	180.0°	180.0°
C3	N1	C9	H6	70.8°	54.2°
C3	N1	C9	H7	48.7°	65.8°
C3	N1	C5	H9	68.9°	65.8°
C3	N1	C5	H10	49.9°	54.2°
N1	C5	C6	H9	120.6°	120.0°
N1	C5	C6	H10	120.6°	120.0°
C5	N1	C3	N	25.0°	55.1°
C5	N1	C9	H6	61.9°	178.2°
C5	N1	C9	H7	178.6°	58.2°
N1	C5	H9	H10	118.2°	120.0°
N1	C5	C6	H11	67.1°	60.7°
N1	C5	C6	H12	173.0°	179.1°
C5	C6	C7	H1	172.9°	177.6°
C5	C6	C7	H2	67.7°	62.4°
C6	C5	H9	H10	118.2°	119.9°
C5	C6	H11	H12	119.8°	120.2°
C1	C	C4	H16	180.0°	179.9°
C1	C	C4	N	1.1°	0.1°
C1	C	C4	H14	178.9°	180.0°
C3	N	C4	C	1.2°	0.6°
C3	N	C4	H14	178.8°	179.5°
C	C4	N	H14	180.0°	179.9°
C4	C	C1	H8	179.3°	179.9°
N	C4	C	H16	178.9°	180.0°
H1	C7	C8	H3	56.3°	62.5°
H1	C7	C8	H4	63.5°	57.6°
H1	C7	C6	H11	52.8°	57.7°
H1	C7	C6	H12	67.1°	62.4°
H2	C7	C8	H3	175.7°	57.7°
H2	C7	C8	H4	55.9°	177.8°
H2	C7	C6	H11	172.2°	177.7°
H2	C7	C6	H12	52.3°	57.6°
H3	C8	C9	H6	178.4°	60.9°
H3	C8	C9	H7	58.8°	59.1°
H4	C8	C9	H6	58.6°	59.2°
H4	C8	C9	H7	61.0°	179.2°
H5	N2	O	H15	0.0°	0.1°
H8	C1	C	H16	0.7°	0.0°
H9	C5	C6	H11	172.3°	179.2°
H9	C5	C6	H12	52.4°	59.1°
H10	C5	C6	H11	53.5°	59.3°
H10	C5	C6	H12	66.4°	60.9°
H14	C4	C	H16	1.1°	0.1°

Release date:	2022-11-02
Definition date:	2022-08-29
Last modified:	2022-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	7FLJ