QZR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	S1	sing	1.81Å	1.76Å
O1	S1	doub	1.42Å	1.44Å
S1	O2	doub	1.42Å	1.43Å
S1	C9	sing	1.76Å	1.76Å
C10	C9	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C13	N2	doub	1.32Å	1.35Å	Aromatic
C13	N3	sing	1.31Å	1.33Å	Aromatic
C11	C6	doub	1.39Å	1.40Å	Aromatic
N2	C5	sing	1.33Å	1.35Å	Aromatic
N3	C14	doub	1.34Å	1.34Å	Aromatic
C8	C7	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	N1	sing	1.40Å	1.41Å
C5	N1	sing	1.38Å	1.38Å
C5	C4	doub	1.42Å	1.42Å	Aromatic
C14	C4	sing	1.40Å	1.38Å	Aromatic
C14	S2	sing	1.76Å	1.72Å	Aromatic
C4	C3	sing	1.45Å	1.43Å	Aromatic
S2	C2	sing	1.75Å	1.75Å	Aromatic
C3	C2	doub	1.32Å	1.35Å	Aromatic
C2	C1	sing	1.51Å	1.50Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	S1	O1	108.4°	110.5°
C12	S1	O2	108.2°	110.5°
C12	S1	C9	103.6°	104.4°
S1	C12	H12	109.5°	109.5°
S1	C12	H10	109.4°	109.5°
S1	C12	H11	109.5°	109.4°
O1	S1	O2	118.9°	121.1°
O1	S1	C9	107.0°	104.3°
O2	S1	C9	109.5°	104.3°
S1	C9	C10	118.4°	119.9°
S1	C9	C8	120.6°	119.9°
C9	C10	C11	119.6°	120.1°
C10	C9	C8	120.9°	120.2°
C9	C10	H8	120.2°	120.0°
C10	C11	C6	120.8°	119.9°
C11	C10	H8	120.2°	119.9°
C10	C11	H9	119.6°	120.1°
C9	C8	C7	119.5°	120.1°
C9	C8	H7	120.3°	120.0°
N2	C13	N3	125.3°	122.2°
C13	N2	C5	119.4°	121.2°
N2	C13	H13	117.4°	118.9°
C13	N3	C14	116.2°	121.0°
N3	C13	H13	117.3°	118.9°
C11	C6	C7	118.6°	119.8°
C11	C6	N1	121.3°	120.0°
C6	C11	H9	119.6°	120.1°
N2	C5	N1	120.6°	120.6°
N2	C5	C4	117.9°	118.9°
N3	C14	C4	123.0°	119.1°
N3	C14	S2	124.2°	131.2°
C8	C7	C6	120.6°	120.0°
C8	C7	H6	119.7°	120.0°
C7	C8	H7	120.2°	120.0°
C7	C6	N1	120.1°	120.1°
C6	C7	H6	119.7°	120.0°
C6	N1	C5	130.4°	120.0°
C6	N1	H5	114.8°	120.0°
N1	C5	C4	121.5°	120.5°
C5	N1	H5	114.8°	120.0°
C5	C4	C14	118.2°	117.6°
C5	C4	C3	130.7°	130.4°
C4	C14	S2	112.8°	109.6°
C14	C4	C3	111.2°	112.0°
C14	S2	C2	90.8°	92.2°
C4	C3	C2	113.2°	114.8°
C4	C3	H4	123.4°	122.6°
S2	C2	C3	112.0°	111.4°
S2	C2	C1	119.6°	124.3°
C3	C2	C1	128.4°	124.3°
C2	C3	H4	123.4°	122.6°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.4°	109.5°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.4°
H12	C12	H10	109.4°	109.5°
H12	C12	H11	109.5°	109.5°
H10	C12	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	S1	O1	O2	124.1°	131.5°
C12	S1	O1	C9	111.2°	111.7°
C12	S1	O2	C9	112.3°	111.7°
C12	S1	C9	C10	88.4°	90.0°
C12	S1	C9	C8	93.4°	90.0°
S1	C12	H12	H10	120.0°	120.0°
S1	C12	H12	H11	120.0°	120.0°
S1	C12	H10	H11	120.0°	120.0°
O1	S1	O2	C9	123.5°	116.8°
O1	S1	C9	C10	26.1°	26.0°
O1	S1	C9	C8	152.1°	154.0°
O1	S1	C12	H12	180.0°	171.6°
O1	S1	C12	H10	60.0°	51.6°
O1	S1	C12	H11	60.0°	68.4°
O2	S1	C9	C10	156.3°	154.0°
O2	S1	C9	C8	21.9°	26.0°
O2	S1	C12	H12	49.7°	51.6°
O2	S1	C12	H10	70.3°	171.6°
O2	S1	C12	H11	169.8°	68.4°
S1	C9	C10	C8	178.2°	180.0°
S1	C9	C10	C11	180.0°	180.0°
S1	C9	C8	C7	179.2°	179.9°
S1	C9	C8	H7	0.8°	0.0°
S1	C9	C10	H8	0.0°	0.1°
C9	S1	C12	H12	66.5°	60.0°
C9	S1	C12	H10	173.5°	60.0°
C9	S1	C12	H11	53.5°	180.0°
C9	C10	C11	H8	180.0°	179.9°
C9	C10	C11	C6	0.4°	0.2°
C10	C9	C8	C7	2.7°	0.1°
C10	C9	C8	H7	177.4°	180.0°
C9	C10	C11	H9	179.6°	179.9°
C11	C10	C9	C8	1.9°	0.0°
C10	C11	C6	H9	180.0°	179.8°
C10	C11	C6	C7	0.3°	0.5°
C10	C11	C6	N1	179.8°	180.0°
C9	C8	C7	H7	180.0°	179.9°
C9	C8	C7	C6	1.9°	0.3°
C9	C8	C7	H6	178.1°	180.0°
C8	C9	C10	H8	178.1°	179.9°
N2	C13	N3	H13	180.0°	180.0°
N2	C13	N3	C14	2.0°	0.0°
C13	N2	C5	N1	178.9°	180.0°
C13	N2	C5	C4	0.4°	0.0°
N3	C13	N2	C5	1.1°	0.0°
C13	N3	C14	C4	1.4°	0.0°
C13	N3	C14	S2	179.0°	180.0°
C11	C6	C7	C8	0.5°	0.6°
C11	C6	C7	N1	179.4°	179.5°
C11	C6	N1	C5	16.3°	147.2°
C11	C6	C7	H6	179.5°	179.8°
C6	C11	C10	H8	179.6°	179.9°
C11	C6	N1	H5	163.7°	32.8°
N2	C5	N1	C6	3.8°	5.6°
N2	C5	N1	C4	178.5°	180.0°
N2	C5	C4	C14	0.9°	0.1°
N2	C5	C4	C3	179.0°	179.7°
C5	N2	C13	H13	178.9°	180.0°
N2	C5	N1	H5	176.2°	174.5°
N3	C14	C4	C5	0.0°	0.1°
N3	C14	C4	S2	179.6°	179.9°
N3	C14	C4	C3	179.9°	179.8°
N3	C14	S2	C2	179.7°	179.7°
C14	N3	C13	H13	178.0°	180.0°
C8	C7	C6	H6	180.0°	179.6°
C8	C7	C6	N1	179.0°	179.9°
C7	C6	N1	C5	164.3°	33.3°
C6	C7	C8	H7	178.1°	179.7°
C7	C6	C11	H9	179.7°	179.7°
C7	C6	N1	H5	15.8°	146.7°
C6	N1	C5	H5	180.0°	179.9°
C6	N1	C5	C4	174.7°	174.4°
N1	C6	C7	H6	1.0°	0.3°
N1	C6	C11	H9	0.2°	0.1°
N1	C5	C4	C14	179.4°	180.0°
N1	C5	C4	C3	0.5°	0.3°
C5	C4	C14	C3	179.9°	179.7°
C5	C4	C14	S2	179.6°	180.0°
C5	C4	C3	C2	179.8°	179.6°
C5	C4	C3	H4	0.2°	0.3°
C4	C5	N1	H5	5.3°	5.5°
C4	C14	S2	C2	0.7°	0.4°
C14	C4	C3	C2	0.1°	0.0°
C14	C4	C3	H4	179.9°	179.9°
S2	C14	C4	C3	0.4°	0.3°
C14	S2	C2	C3	0.7°	0.4°
C14	S2	C2	C1	178.2°	179.9°
C4	C3	C2	S2	0.6°	0.3°
C4	C3	C2	H4	180.0°	179.9°
C4	C3	C2	C1	178.2°	180.0°
S2	C2	C3	C1	178.9°	179.7°
S2	C2	C1	H1	0.0°	90.3°
S2	C2	C1	H2	120.0°	29.7°
S2	C2	C1	H3	120.0°	149.6°
S2	C2	C3	H4	179.4°	179.8°
C3	C2	C1	H1	178.8°	90.1°
C3	C2	C1	H2	58.8°	150.0°
C3	C2	C1	H3	61.2°	30.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H4	1.7°	0.1°
H1	C1	H2	H3	120.0°	120.0°
H6	C7	C8	H7	1.9°	0.1°
H8	C10	C11	H9	0.4°	0.0°
H12	C12	H10	H11	120.0°	120.0°

Release date:	2022-12-28
Definition date:	2022-11-21
Last modified:	2022-12-23
Release status:	REL
Processing site:	PDBE
Derived from:	8BQ4