NZR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.51Å	1.51Å
C5	C4	doub	1.38Å	1.37Å	Aromatic
C5	C7	sing	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.41Å	Aromatic
C7	C8	doub	1.38Å	1.41Å	Aromatic
C3	C2	doub	1.39Å	1.42Å	Aromatic
C8	C2	sing	1.39Å	1.38Å	Aromatic
N2	N3	doub	1.29Å	1.32Å	Aromatic
N2	N1	sing	1.29Å	1.33Å	Aromatic
C2	C1	sing	1.48Å	1.46Å
N3	C10	sing	1.34Å	1.35Å	Aromatic
N1	N	sing	1.29Å	1.33Å	Aromatic
C1	C	doub	1.39Å	1.42Å	Aromatic
C1	C9	sing	1.40Å	1.42Å	Aromatic
C10	N	doub	1.32Å	1.33Å	Aromatic
C10	C9	sing	1.48Å	1.46Å
C	C13	sing	1.38Å	1.36Å	Aromatic
C9	C11	doub	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.42Å	Aromatic
C11	S	sing	1.76Å	1.76Å
O1	S	doub	1.42Å	1.46Å
S	N4	sing	1.66Å	1.59Å
S	O	doub	1.42Å	1.45Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
N4	H9	sing	0.97Å	1.00Å
N4	H10	sing	0.97Å	1.00Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C4	122.2°	119.9°
C6	C5	C7	120.6°	119.9°
C5	C6	H4	109.5°	109.5°
C5	C6	H5	109.4°	109.4°
C5	C6	H6	109.4°	109.5°
C4	C5	C7	117.2°	120.2°
C5	C4	C3	123.1°	120.2°
C5	C4	H2	118.4°	119.9°
C5	C7	C8	121.2°	120.2°
C5	C7	H8	119.4°	119.9°
C4	C3	C2	119.7°	119.9°
C3	C4	H2	118.5°	119.9°
C4	C3	H3	120.1°	120.1°
C7	C8	C2	122.4°	119.8°
C7	C8	H7	118.8°	120.1°
C8	C7	H8	119.4°	119.9°
C3	C2	C8	116.2°	119.8°
C3	C2	C1	120.5°	120.1°
C2	C3	H3	120.1°	120.1°
C8	C2	C1	123.2°	120.1°
C2	C8	H7	118.8°	120.0°
N3	N2	N1	107.9°	108.9°
N2	N3	C10	105.6°	107.3°
N2	N1	N	111.0°	109.3°
N2	N1	H1	124.5°	125.3°
C2	C1	C	118.8°	120.2°
C2	C1	C9	123.4°	120.2°
N3	C10	N	111.7°	106.6°
N3	C10	C9	124.1°	126.7°
N1	N	C10	103.8°	107.8°
N	N1	H1	124.5°	125.4°
C	C1	C9	117.8°	119.6°
C1	C	C13	123.2°	120.0°
C1	C	H13	118.4°	120.0°
C1	C9	C10	116.5°	120.2°
C1	C9	C11	119.3°	119.6°
N	C10	C9	123.9°	126.7°
C10	C9	C11	124.2°	120.2°
C	C13	C12	118.7°	120.4°
C	C13	H12	120.7°	119.8°
C13	C	H13	118.4°	120.0°
C9	C11	C12	120.6°	120.0°
C9	C11	S	120.1°	120.0°
C13	C12	C11	120.4°	120.3°
C13	C12	H11	119.8°	119.8°
C12	C13	H12	120.6°	119.8°
C12	C11	S	119.2°	120.0°
C11	C12	H11	119.8°	119.8°
C11	S	O1	103.8°	106.4°
C11	S	N4	114.8°	107.2°
C11	S	O	104.1°	106.5°
O1	S	N4	108.9°	106.4°
O1	S	O	113.9°	123.1°
N4	S	O	111.2°	106.4°
S	N4	H9	109.5°	120.0°
S	N4	H10	109.4°	119.9°
H4	C6	H5	109.5°	109.5°
H4	C6	H6	109.5°	109.5°
H5	C6	H6	109.5°	109.5°
H9	N4	H10	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C4	C7	178.2°	179.7°
C6	C5	C4	C3	178.1°	179.7°
C6	C5	C7	C8	179.1°	179.7°
C6	C5	C4	H2	1.9°	0.3°
C5	C6	H4	H5	120.0°	119.9°
C5	C6	H4	H6	120.0°	120.0°
C5	C6	H5	H6	120.0°	120.0°
C6	C5	C7	H8	0.9°	0.2°
C5	C4	C3	H2	180.0°	180.0°
C4	C5	C7	C8	2.7°	0.0°
C5	C4	C3	C2	2.4°	0.0°
C5	C4	C3	H3	177.6°	180.0°
C4	C5	C6	H4	89.1°	90.0°
C4	C5	C6	H5	151.0°	150.0°
C4	C5	C6	H6	31.0°	30.0°
C4	C5	C7	H8	177.3°	180.0°
C7	C5	C4	C3	0.1°	0.0°
C5	C7	C8	H8	180.0°	179.9°
C5	C7	C8	C2	3.3°	0.0°
C7	C5	C4	H2	179.9°	180.0°
C7	C5	C6	H4	89.1°	89.7°
C7	C5	C6	H5	30.9°	30.3°
C7	C5	C6	H6	150.9°	150.3°
C5	C7	C8	H7	176.7°	180.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C8	1.8°	0.1°
C4	C3	C2	C1	178.7°	179.9°
C7	C8	C2	C3	0.9°	0.0°
C7	C8	C2	H7	180.0°	180.0°
C7	C8	C2	C1	175.9°	179.9°
C3	C2	C8	C1	176.8°	179.9°
C3	C2	C1	C	60.4°	50.1°
C3	C2	C1	C9	119.6°	129.2°
C2	C3	C4	H2	177.6°	180.0°
C3	C2	C8	H7	179.1°	180.0°
C8	C2	C1	C	122.9°	130.1°
C8	C2	C1	C9	57.1°	50.7°
C8	C2	C3	H3	178.2°	180.0°
C2	C8	C7	H8	176.7°	179.9°
N3	N2	N1	N	2.1°	0.0°
N2	N3	C10	N	0.7°	0.4°
N2	N3	C10	C9	173.4°	180.0°
N3	N2	N1	H1	177.9°	179.7°
N1	N2	N3	C10	0.8°	0.3°
N2	N1	N	H1	180.0°	179.8°
N2	N1	N	C10	2.4°	0.2°
C2	C1	C	C9	180.0°	179.3°
C2	C1	C9	C10	0.2°	0.2°
C2	C1	C	C13	177.6°	180.0°
C2	C1	C9	C11	180.0°	179.8°
C1	C2	C3	H3	1.3°	0.1°
C1	C2	C8	H7	4.1°	0.1°
C2	C1	C	H13	2.4°	0.8°
N3	C10	N	N1	1.9°	0.3°
N3	C10	C9	C1	57.7°	0.4°
N3	C10	N	C9	174.1°	179.7°
N3	C10	C9	C11	122.2°	179.6°
N1	N	C10	C9	172.2°	180.0°
C	C1	C9	C10	179.9°	179.5°
C1	C	C13	H13	180.0°	179.2°
C	C1	C9	C11	0.0°	0.5°
C1	C	C13	C12	3.9°	0.5°
C1	C	C13	H12	176.1°	179.5°
C1	C9	C10	N	115.7°	180.0°
C1	C9	C10	C11	179.8°	180.0°
C9	C1	C	C13	2.4°	0.8°
C1	C9	C11	C12	0.7°	0.0°
C1	C9	C11	S	176.4°	179.7°
C9	C1	C	H13	177.6°	179.9°
N	C10	C9	C11	64.5°	0.0°
C10	N	N1	H1	177.6°	180.0°
C10	C9	C11	C12	179.2°	180.0°
C10	C9	C11	S	3.4°	0.3°
C	C13	C12	H12	180.0°	179.9°
C	C13	C12	C11	3.1°	0.1°
C	C13	C12	H11	176.9°	180.0°
C9	C11	C12	C13	0.9°	0.3°
C9	C11	C12	S	175.8°	179.7°
C9	C11	S	O1	53.1°	178.8°
C9	C11	S	N4	65.6°	65.3°
C9	C11	S	O	172.6°	48.3°
C9	C11	C12	H11	179.2°	179.8°
C13	C12	C11	H11	180.0°	179.9°
C13	C12	C11	S	174.9°	180.0°
C12	C13	C	H13	176.1°	179.6°
C12	C11	S	O1	122.7°	1.5°
C12	C11	S	N4	118.6°	115.0°
C12	C11	S	O	3.2°	131.5°
C11	C12	C13	H12	176.9°	180.0°
C11	S	O1	N4	122.7°	114.1°
C11	S	O1	O	112.5°	123.0°
C11	S	N4	O	117.8°	113.6°
C11	S	N4	H9	180.0°	0.0°
C11	S	N4	H10	60.0°	180.0°
S	C11	C12	H11	5.0°	0.1°
O1	S	N4	O	126.3°	132.9°
O1	S	N4	H9	64.1°	113.6°
O1	S	N4	H10	175.9°	66.5°
S	N4	H9	H10	120.0°	179.9°
O	S	N4	H9	62.2°	113.5°
O	S	N4	H10	57.8°	66.4°
H2	C4	C3	H3	2.4°	0.0°
H4	C6	H5	H6	120.0°	120.0°
H7	C8	C7	H8	3.3°	0.0°
H11	C12	C13	H12	3.1°	0.1°
H12	C13	C	H13	3.9°	0.3°

Release date:	2023-03-08
Definition date:	2022-04-14
Last modified:	2023-03-03
Release status:	REL
Processing site:	RCSB
Derived from:	7UP2