81X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.22Å	1.22Å
C12	C11	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.39Å	1.41Å	Aromatic
C2	C13	sing	1.47Å	1.48Å
C2	N3	sing	1.35Å	1.36Å
C11	C10	sing	1.39Å	1.40Å	Aromatic
C13	C8	doub	1.41Å	1.45Å	Aromatic
N3	N4	sing	1.40Å	1.40Å
C10	C9	doub	1.37Å	1.38Å	Aromatic
C8	C9	sing	1.40Å	1.42Å	Aromatic
C8	C5	sing	1.46Å	1.48Å
N4	C5	doub	1.30Å	1.31Å
C5	C6	sing	1.51Å	1.50Å
N7	C6	sing	1.47Å	1.45Å
N3	H3	sing	0.97Å	1.00Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N7	H73	sing	1.01Å	1.00Å
N7	H72	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C13	122.2°	120.6°
O1	C2	N3	119.5°	120.6°
C11	C12	C13	119.8°	119.4°
C12	C11	C10	121.0°	120.6°
C12	C11	H11	119.5°	119.6°
C11	C12	H12	120.1°	120.3°
C12	C13	C2	122.5°	122.0°
C12	C13	C8	119.2°	119.8°
C13	C12	H12	120.1°	120.3°
C13	C2	N3	118.3°	118.7°
C2	C13	C8	118.2°	118.2°
C2	N3	N4	122.6°	121.7°
C2	N3	H3	118.7°	119.1°
C11	C10	C9	120.8°	120.9°
C11	C10	H10	119.6°	119.5°
C10	C11	H11	119.5°	119.7°
C13	C8	C9	118.9°	119.6°
C13	C8	C5	117.9°	118.6°
N3	N4	C5	123.1°	122.7°
N4	N3	H3	118.7°	119.1°
C10	C9	C8	120.2°	119.7°
C9	C10	H10	119.6°	119.6°
C10	C9	H9	119.9°	120.2°
C9	C8	C5	123.2°	121.8°
C8	C9	H9	119.9°	120.1°
C8	C5	N4	120.0°	120.0°
C8	C5	C6	122.6°	120.0°
N4	C5	C6	117.4°	120.0°
C5	C6	N7	107.3°	109.5°
C5	C6	H61	110.0°	109.5°
C5	C6	H62	110.0°	109.4°
N7	C6	H61	110.0°	109.5°
N7	C6	H62	110.0°	109.5°
C6	N7	H73	109.5°	111.0°
C6	N7	H72	109.4°	111.0°
H61	C6	H62	109.5°	109.5°
H73	N7	H72	109.5°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C13	C12	0.1°	0.2°
O1	C2	C13	N3	179.8°	180.0°
O1	C2	C13	C8	179.8°	179.5°
O1	C2	N3	N4	179.8°	180.0°
O1	C2	N3	H3	0.2°	0.3°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C2	180.0°	179.7°
C12	C11	C10	H11	180.0°	179.0°
C11	C12	C13	C8	0.0°	0.0°
C12	C11	C10	C9	0.1°	1.0°
C12	C11	C10	H10	179.9°	180.0°
C12	C13	C2	C8	179.9°	179.7°
C12	C13	C2	N3	179.9°	179.8°
C13	C12	C11	C10	0.0°	0.5°
C12	C13	C8	C9	0.0°	0.0°
C12	C13	C8	C5	180.0°	179.5°
C13	C12	C11	H11	180.0°	179.5°
C13	C2	N3	N4	0.0°	0.0°
C2	C13	C8	C9	180.0°	179.8°
C2	C13	C8	C5	0.1°	0.8°
C13	C2	N3	H3	180.0°	179.7°
C2	C13	C12	H12	0.0°	0.2°
N3	C2	C13	C8	0.0°	0.5°
C2	N3	N4	H3	180.0°	179.6°
C2	N3	N4	C5	0.1°	0.3°
C11	C10	C9	H10	180.0°	178.9°
C11	C10	C9	C8	0.1°	1.1°
C10	C11	C12	H12	180.0°	179.4°
C11	C10	C9	H9	179.9°	179.0°
C13	C8	C9	C10	0.0°	0.6°
C13	C8	C9	C5	179.9°	179.4°
C13	C8	C5	N4	0.2°	0.6°
C13	C8	C5	C6	180.0°	179.5°
C8	C13	C12	H12	180.0°	179.9°
C13	C8	C9	H9	180.0°	179.5°
N3	N4	C5	C8	0.2°	0.0°
N3	N4	C5	C6	180.0°	179.9°
C10	C9	C8	H9	180.0°	180.0°
C10	C9	C8	C5	179.9°	180.0°
C9	C10	C11	H11	179.9°	179.9°
C9	C8	C5	N4	179.9°	180.0°
C9	C8	C5	C6	0.0°	0.1°
C8	C9	C10	H10	179.9°	180.0°
C8	C5	N4	C6	179.8°	179.9°
C8	C5	C6	N7	170.9°	180.0°
C8	C5	C6	H61	51.2°	60.0°
C8	C5	C6	H62	69.4°	60.0°
C5	C8	C9	H9	0.1°	0.0°
N4	C5	C6	N7	9.0°	0.1°
C5	N4	N3	H3	179.9°	179.9°
N4	C5	C6	H61	128.6°	119.9°
N4	C5	C6	H62	110.7°	120.0°
C5	C6	N7	H61	119.7°	120.1°
C5	C6	N7	H62	119.6°	120.0°
C5	C6	H61	H62	121.0°	120.0°
C5	C6	N7	H73	180.0°	180.0°
C5	C6	N7	H72	60.0°	56.0°
N7	C6	H61	H62	121.0°	120.0°
C6	N7	H73	H72	120.0°	124.0°
H61	C6	N7	H73	60.3°	60.0°
H61	C6	N7	H72	179.7°	176.0°
H62	C6	N7	H73	60.3°	60.0°
H62	C6	N7	H72	59.7°	64.0°
H10	C10	C11	H11	0.1°	1.0°
H10	C10	C9	H9	0.1°	0.0°
H11	C11	C12	H12	0.0°	0.4°

Release date:	2022-01-26
Definition date:	2021-09-02
Last modified:	2022-01-21
Release status:	REL
Processing site:	RCSB
Derived from:	7S0U