QN4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S	doub	1.42Å	1.43Å
C	C1	sing	1.51Å	1.51Å
O3	S	doub	1.42Å	1.43Å
S	N3	sing	1.66Å	1.60Å
S	C12	sing	1.76Å	1.78Å
C1	C12	doub	1.38Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C11	C4	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C4	N	sing	1.40Å	1.42Å
N	C5	sing	1.35Å	1.35Å
O	C5	doub	1.21Å	1.23Å
C5	C6	sing	1.51Å	1.52Å
O1	C10	doub	1.22Å	1.23Å
CL	C9	sing	1.74Å	1.73Å
C6	N1	sing	1.46Å	1.45Å
C10	N1	sing	1.35Å	1.39Å
C10	C9	sing	1.41Å	1.45Å
N1	N2	sing	1.28Å	1.36Å
C9	C8	doub	1.37Å	1.35Å
C8	C7	sing	1.40Å	1.40Å
N2	C7	doub	1.30Å	1.33Å
C8	H9	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C6	H7	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
N	H5	sing	0.97Å	1.00Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
N3	H12	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S	O3	117.7°	123.2°
O2	S	N3	107.1°	106.4°
O2	S	C12	108.6°	106.4°
C	C1	C12	124.3°	119.9°
C	C1	C2	119.0°	119.9°
C1	C	H	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.5°
O3	S	N3	107.5°	106.4°
O3	S	C12	107.1°	106.4°
N3	S	C12	108.6°	107.2°
S	N3	H12	109.5°	120.0°
S	N3	H11	109.4°	120.0°
S	C12	C1	121.6°	119.9°
S	C12	C11	116.6°	120.0°
C12	C1	C2	116.6°	120.1°
C1	C12	C11	121.8°	120.1°
C1	C2	C3	122.3°	120.1°
C1	C2	H3	118.9°	119.9°
C12	C11	C4	119.6°	119.9°
C12	C11	H10	120.2°	120.0°
C2	C3	C4	120.1°	119.9°
C2	C3	H4	120.0°	120.0°
C3	C2	H3	118.8°	120.0°
C11	C4	C3	119.5°	119.9°
C11	C4	N	119.4°	120.1°
C4	C11	H10	120.2°	120.0°
C3	C4	N	121.1°	120.1°
C4	C3	H4	120.0°	120.0°
C4	N	C5	127.6°	120.0°
C4	N	H5	116.2°	119.9°
N	C5	O	124.1°	120.0°
N	C5	C6	114.7°	120.0°
C5	N	H5	116.2°	120.0°
O	C5	C6	121.2°	120.0°
C5	C6	N1	111.3°	109.5°
C5	C6	H7	109.0°	109.4°
C5	C6	H6	109.0°	109.5°
O1	C10	N1	120.6°	120.3°
O1	C10	C9	125.2°	120.4°
CL	C9	C10	117.5°	121.1°
CL	C9	C8	122.4°	121.1°
C6	N1	C10	119.5°	119.2°
C6	N1	N2	114.2°	119.2°
N1	C6	H7	109.0°	109.5°
N1	C6	H6	109.0°	109.5°
N1	C10	C9	114.3°	119.3°
C10	N1	N2	126.1°	121.6°
C10	C9	C8	120.1°	117.8°
N1	N2	C7	117.2°	122.5°
C9	C8	C7	120.1°	118.3°
C9	C8	H9	119.9°	120.8°
C8	C7	N2	122.1°	120.5°
C7	C8	H9	119.9°	120.8°
C8	C7	H8	118.9°	119.7°
N2	C7	H8	118.9°	119.8°
H7	C6	H6	109.5°	109.5°
H	C	H2	109.5°	109.5°
H	C	H1	109.5°	109.5°
H2	C	H1	109.4°	109.4°
H12	N3	H11	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S	O3	N3	120.8°	123.0°
O2	S	O3	C12	122.6°	122.9°
O2	S	N3	C12	117.1°	113.5°
O2	S	C12	C1	25.0°	48.6°
O2	S	C12	C11	158.5°	131.2°
O2	S	N3	H12	180.0°	156.5°
O2	S	N3	H11	60.0°	23.5°
C	C1	C12	S	6.8°	0.3°
C	C1	C12	C2	178.7°	179.8°
C	C1	C12	C11	176.8°	180.0°
C	C1	C2	C3	179.0°	179.6°
C	C1	C2	H3	1.0°	0.2°
C1	C	H	H2	120.0°	120.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H2	H1	120.0°	120.0°
O3	S	N3	C12	115.6°	113.5°
O3	S	C12	C1	153.0°	178.5°
O3	S	C12	C11	30.4°	1.7°
O3	S	N3	H12	52.7°	23.5°
O3	S	N3	H11	67.3°	156.4°
N3	S	C12	C1	91.1°	65.0°
N3	S	C12	C11	85.4°	115.3°
S	N3	H12	H11	120.0°	180.0°
S	C12	C1	C11	176.3°	179.8°
S	C12	C1	C2	174.5°	180.0°
S	C12	C11	C4	173.6°	179.7°
S	C12	C11	H10	6.4°	0.2°
C12	S	N3	H12	62.9°	90.0°
C12	S	N3	H11	177.1°	90.0°
C12	C1	C2	C3	0.3°	0.1°
C1	C12	C11	C4	2.9°	0.5°
C12	C1	C2	H3	179.7°	180.0°
C1	C12	C11	H10	177.1°	180.0°
C12	C1	C	H	89.3°	90.0°
C12	C1	C	H2	150.7°	149.9°
C12	C1	C	H1	30.8°	30.0°
C2	C1	C12	C11	1.9°	0.2°
C1	C2	C3	H3	180.0°	179.9°
C1	C2	C3	C4	1.3°	0.1°
C1	C2	C3	H4	178.6°	179.9°
C2	C1	C	H	89.4°	89.7°
C2	C1	C	H2	30.6°	30.3°
C2	C1	C	H1	150.6°	150.2°
C12	C11	C4	H10	180.0°	179.5°
C12	C11	C4	C3	1.7°	0.5°
C12	C11	C4	N	176.8°	179.7°
C2	C3	C4	C11	0.3°	0.2°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	N	178.8°	180.0°
C11	C4	C3	N	178.5°	179.8°
C11	C4	N	C5	136.6°	145.1°
C11	C4	C3	H4	179.7°	179.8°
C11	C4	N	H5	43.3°	34.9°
C3	C4	N	C5	44.9°	35.1°
C4	C3	C2	H3	178.7°	180.0°
C3	C4	C11	H10	178.3°	180.0°
C3	C4	N	H5	135.2°	144.9°
C4	N	C5	H5	180.0°	180.0°
C4	N	C5	O	4.1°	4.6°
C4	N	C5	C6	174.7°	175.4°
N	C4	C3	H4	1.1°	0.0°
N	C4	C11	H10	3.2°	0.2°
N	C5	O	C6	178.7°	179.9°
N	C5	C6	N1	167.5°	180.0°
N	C5	C6	H7	72.2°	60.0°
N	C5	C6	H6	47.2°	60.0°
O	C5	C6	N1	13.7°	0.0°
O	C5	C6	H7	106.6°	120.0°
O	C5	C6	H6	133.9°	120.0°
O	C5	N	H5	175.9°	175.3°
C5	C6	N1	H7	120.3°	120.0°
C5	C6	N1	H6	120.3°	120.0°
C5	C6	N1	C10	78.5°	90.0°
C5	C6	N1	N2	96.9°	89.8°
C5	C6	H7	H6	119.1°	120.0°
C6	C5	N	H5	5.3°	4.6°
O1	C10	C9	CL	0.9°	0.3°
O1	C10	N1	C6	7.1°	0.3°
O1	C10	N1	C9	179.9°	179.7°
O1	C10	N1	N2	178.0°	180.0°
O1	C10	C9	C8	179.2°	179.7°
CL	C9	C10	N1	179.2°	180.0°
CL	C9	C10	C8	179.9°	180.0°
CL	C9	C8	C7	179.5°	179.9°
CL	C9	C8	H9	0.5°	0.3°
C6	N1	C10	N2	174.9°	179.7°
C6	N1	C10	C9	173.0°	180.0°
C6	N1	N2	C7	173.5°	179.7°
N1	C6	H7	H6	119.2°	120.0°
N1	C10	C9	C8	0.7°	0.0°
C10	N1	N2	C7	1.6°	0.6°
C10	N1	C6	H7	41.8°	30.0°
C10	N1	C6	H6	161.2°	150.0°
C9	C10	N1	N2	1.9°	0.3°
C10	C9	C8	C7	0.6°	0.1°
C10	C9	C8	H9	179.4°	179.7°
N1	N2	C7	C8	0.1°	0.6°
N1	N2	C7	H8	179.9°	179.5°
N2	N1	C6	H7	142.8°	150.3°
N2	N1	C6	H6	23.3°	30.3°
C9	C8	C7	H9	180.0°	179.7°
C9	C8	C7	N2	1.0°	0.3°
C9	C8	C7	H8	179.0°	179.8°
C8	C7	N2	H8	180.0°	179.9°
N2	C7	C8	H9	179.0°	180.0°
H9	C8	C7	H8	0.9°	0.1°
H4	C3	C2	H3	1.4°	0.0°
H	C	H2	H1	120.0°	120.0°

Release date:	2020-11-25
Definition date:	2019-11-22
Last modified:	2020-11-20
Release status:	REL
Processing site:	RCSB
Derived from:	6V0P