NZ0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S	doub	1.42Å	1.44Å
C7	N5	doub	1.32Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
N5	C6	sing	1.32Å	1.30Å	Aromatic
C8	C3	doub	1.40Å	1.40Å	Aromatic
S	C6	sing	1.76Å	1.78Å
S	O	doub	1.42Å	1.45Å
S	N4	sing	1.66Å	1.62Å
C6	C4	doub	1.39Å	1.44Å	Aromatic
C3	C4	sing	1.41Å	1.44Å	Aromatic
C3	C2	sing	1.48Å	1.49Å
C4	C5	sing	1.48Å	1.44Å
C9	C2	doub	1.39Å	1.41Å	Aromatic
C9	C10	sing	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.39Å	1.40Å	Aromatic
C5	N	doub	1.32Å	1.37Å	Aromatic
C5	N3	sing	1.34Å	1.32Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
N	N1	sing	1.29Å	1.32Å	Aromatic
N3	N2	doub	1.29Å	1.39Å	Aromatic
C1	C	doub	1.38Å	1.40Å	Aromatic
C11	C	sing	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.51Å	1.51Å
N1	N2	sing	1.29Å	1.26Å	Aromatic
C12	O2	sing	1.43Å	1.41Å
C1	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
O2	H4	sing	0.97Å	0.95Å
N1	H5	sing	0.97Å	1.00Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
N4	H8	sing	0.97Å	1.00Å
N4	H9	sing	0.97Å	1.00Å
C7	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S	C6	110.1°	106.4°
O1	S	O	116.4°	123.2°
O1	S	N4	106.9°	106.4°
N5	C7	C8	121.9°	121.1°
C7	N5	C6	118.8°	122.1°
N5	C7	H10	119.1°	119.4°
C7	C8	C3	119.9°	119.1°
C7	C8	H3	120.0°	120.4°
C8	C7	H10	119.1°	119.4°
N5	C6	S	107.9°	119.6°
N5	C6	C4	123.8°	120.7°
C8	C3	C4	118.0°	118.1°
C8	C3	C2	121.1°	121.0°
C3	C8	H3	120.0°	120.5°
C6	S	O	103.5°	106.4°
C6	S	N4	111.5°	107.2°
S	C6	C4	128.2°	119.7°
O	S	N4	108.6°	106.4°
S	N4	H8	109.5°	120.0°
S	N4	H9	109.5°	120.0°
C6	C4	C3	117.1°	118.8°
C6	C4	C5	122.8°	120.6°
C4	C3	C2	120.7°	120.9°
C3	C4	C5	120.0°	120.6°
C3	C2	C9	121.9°	120.1°
C3	C2	C1	121.4°	120.1°
C4	C5	N	133.7°	126.7°
C4	C5	N3	119.6°	126.7°
C2	C9	C10	121.6°	119.8°
C9	C2	C1	116.7°	119.8°
C2	C9	H2	119.2°	120.1°
C9	C10	C11	121.2°	120.1°
C10	C9	H2	119.2°	120.1°
C9	C10	H11	119.4°	119.9°
C2	C1	C	122.3°	119.9°
C2	C1	H1	118.9°	120.1°
N	C5	N3	106.6°	106.7°
C5	N	N1	106.4°	107.8°
C5	N3	N2	108.0°	107.2°
C10	C11	C	117.9°	120.3°
C10	C11	C12	119.5°	119.9°
C11	C10	H11	119.4°	119.9°
N	N1	N2	112.3°	109.3°
N	N1	H5	123.8°	125.4°
N3	N2	N1	106.7°	109.0°
C1	C	C11	120.3°	120.1°
C	C1	H1	118.8°	120.0°
C1	C	H12	119.9°	119.9°
C	C11	C12	122.6°	119.8°
C11	C	H12	119.8°	120.0°
C11	C12	O2	116.2°	109.5°
C11	C12	H6	107.8°	109.5°
C11	C12	H7	107.8°	109.5°
N2	N1	H5	123.8°	125.3°
C12	O2	H4	109.5°	114.0°
O2	C12	H6	107.8°	109.4°
O2	C12	H7	107.8°	109.4°
H6	C12	H7	109.5°	109.5°
H8	N4	H9	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S	C6	N5	13.3°	82.5°
O1	S	C6	O	125.0°	133.0°
O1	S	C6	N4	118.5°	113.6°
O1	S	O	N4	120.6°	122.9°
O1	S	C6	C4	169.3°	97.4°
O1	S	N4	H8	180.0°	113.5°
O1	S	N4	H9	60.0°	66.4°
N5	C7	C8	H10	180.0°	179.2°
N5	C7	C8	C3	5.3°	0.5°
C7	N5	C6	S	179.8°	179.4°
C7	N5	C6	C4	2.3°	0.5°
N5	C7	C8	H3	174.7°	179.5°
C8	C7	N5	C6	3.3°	0.8°
C7	C8	C3	H3	180.0°	180.0°
C7	C8	C3	C4	1.7°	0.0°
C7	C8	C3	C2	176.7°	179.8°
N5	C6	S	C4	177.4°	180.0°
N5	C6	S	O	138.3°	144.5°
N5	C6	S	N4	105.2°	31.0°
N5	C6	C4	C3	5.6°	0.0°
N5	C6	C4	C5	176.1°	180.0°
C6	N5	C7	H10	176.7°	180.0°
C8	C3	C4	C6	3.4°	0.2°
C8	C3	C4	C2	175.0°	179.8°
C8	C3	C4	C5	178.3°	179.8°
C8	C3	C2	C9	78.5°	129.8°
C8	C3	C2	C1	103.0°	50.2°
C3	C8	C7	H10	174.7°	179.7°
C6	S	O	N4	118.6°	114.1°
S	C6	C4	C3	177.4°	180.0°
S	C6	C4	C5	0.9°	0.0°
C6	S	N4	H8	59.6°	0.1°
C6	S	N4	H9	179.6°	180.0°
O	S	C6	C4	44.3°	35.5°
O	S	N4	H8	53.7°	113.6°
O	S	N4	H9	66.3°	66.5°
N4	S	C6	C4	72.2°	149.0°
S	N4	H8	H9	120.0°	179.9°
C6	C4	C3	C5	178.3°	180.0°
C6	C4	C3	C2	171.7°	180.0°
C6	C4	C5	N	116.3°	32.7°
C6	C4	C5	N3	67.9°	146.8°
C4	C3	C2	C9	96.4°	50.0°
C4	C3	C2	C1	82.1°	130.0°
C3	C4	C5	N	61.9°	147.3°
C3	C4	C5	N3	113.8°	33.2°
C4	C3	C8	H3	178.3°	180.0°
C2	C3	C4	C5	6.7°	0.0°
C3	C2	C9	C1	178.6°	180.0°
C3	C2	C9	C10	179.6°	180.0°
C3	C2	C1	C	179.0°	180.0°
C3	C2	C1	H1	1.0°	0.3°
C3	C2	C9	H2	0.4°	0.0°
C2	C3	C8	H3	3.3°	0.2°
C4	C5	N	N3	176.1°	179.5°
C4	C5	N	N1	177.4°	180.0°
C4	C5	N3	N2	177.5°	179.9°
C2	C9	C10	H2	180.0°	179.9°
C2	C9	C10	C11	1.0°	0.0°
C9	C2	C1	C	0.3°	0.0°
C9	C2	C1	H1	179.7°	179.7°
C2	C9	C10	H11	179.0°	180.0°
C10	C9	C2	C1	1.0°	0.0°
C9	C10	C11	H11	180.0°	179.9°
C9	C10	C11	C	0.2°	0.0°
C9	C10	C11	C12	180.0°	180.0°
C2	C1	C	H1	180.0°	179.8°
C2	C1	C	C11	0.4°	0.0°
C1	C2	C9	H2	179.0°	180.0°
C2	C1	C	H12	179.6°	179.7°
N	C5	N3	N2	0.7°	0.3°
C5	N	N1	N2	1.4°	0.5°
C5	N	N1	H5	178.6°	179.9°
N3	C5	N	N1	1.2°	0.5°
C5	N3	N2	N1	0.1°	0.0°
C10	C11	C	C1	0.5°	0.0°
C10	C11	C	C12	179.8°	180.0°
C10	C11	C12	O2	45.6°	90.0°
C11	C10	C9	H2	179.0°	180.0°
C10	C11	C12	H6	166.5°	30.0°
C10	C11	C12	H7	75.4°	150.0°
C10	C11	C	H12	179.5°	179.7°
N	N1	N2	N3	1.0°	0.3°
N	N1	N2	H5	180.0°	179.7°
N3	N2	N1	H5	179.1°	179.9°
C1	C	C11	H12	180.0°	179.6°
C1	C	C11	C12	179.3°	180.0°
C	C11	C12	O2	134.7°	90.0°
C11	C	C1	H1	179.6°	179.7°
C	C11	C12	H6	13.7°	150.0°
C	C11	C12	H7	104.3°	30.0°
C	C11	C10	H11	179.8°	180.0°
C11	C12	O2	H6	121.0°	120.0°
C11	C12	O2	H7	121.0°	120.1°
C11	C12	O2	H4	180.0°	180.0°
C11	C12	H6	H7	117.0°	120.1°
C12	C11	C10	H11	0.0°	0.0°
C12	C11	C	H12	0.7°	0.3°
O2	C12	H6	H7	116.9°	119.9°
H1	C1	C	H12	0.4°	0.1°
H2	C9	C10	H11	1.0°	0.1°
H3	C8	C7	H10	5.3°	0.3°
H4	O2	C12	H6	59.0°	60.0°
H4	O2	C12	H7	59.0°	60.0°

Release date:	2023-03-08
Definition date:	2022-04-14
Last modified:	2023-03-03
Release status:	REL
Processing site:	RCSB
Derived from:	7UP3