Q1K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N3	doub	1.31Å	1.34Å	Aromatic
C2	N	sing	1.35Å	1.37Å	Aromatic
N3	N5	sing	1.29Å	1.26Å	Aromatic
N	N1	sing	1.40Å	1.29Å	Aromatic
N	C	sing	1.37Å	1.33Å	Aromatic
N5	C	doub	1.32Å	1.33Å	Aromatic
O1	S	doub	1.42Å	1.43Å
N1	C1	doub	1.31Å	1.42Å	Aromatic
C	C3	sing	1.41Å	1.38Å	Aromatic
C7	C5	sing	1.53Å	1.49Å
C7	N4	sing	1.47Å	1.48Å
C5	N2	sing	1.47Å	1.44Å
C1	N4	sing	1.39Å	1.35Å
C1	C4	sing	1.41Å	1.39Å	Aromatic
N2	S	sing	1.66Å	1.60Å
N2	C6	sing	1.47Å	1.51Å
O	S	doub	1.42Å	1.46Å
S	C9	sing	1.81Å	1.78Å
N4	C8	sing	1.47Å	1.51Å
C3	C4	doub	1.36Å	1.37Å	Aromatic
C8	C6	sing	1.53Å	1.52Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C2	N	107.3°	107.7°
C2	N3	N5	110.7°	110.2°
N3	C2	H11	126.4°	126.1°
C2	N	N1	131.0°	133.9°
C2	N	C	103.4°	106.0°
N	C2	H11	126.4°	126.1°
N3	N5	C	106.8°	109.2°
N1	N	C	125.5°	120.1°
N	N1	C1	115.9°	120.5°
N	C	N5	111.6°	106.9°
N	C	C3	121.4°	119.4°
N5	C	C3	126.5°	133.8°
O1	S	N2	105.4°	104.3°
O1	S	O	118.6°	121.0°
O1	S	C9	103.8°	110.5°
N1	C1	N4	118.6°	119.5°
N1	C1	C4	120.4°	120.8°
C	C3	C4	116.5°	119.1°
C	C3	H10	121.8°	120.4°
C5	C7	N4	115.5°	108.7°
C7	C5	N2	107.1°	108.6°
C7	C5	H2	110.1°	109.7°
C7	C5	H3	110.1°	109.7°
C5	C7	H6	107.9°	109.6°
C5	C7	H7	107.9°	109.6°
C7	N4	C1	122.0°	120.6°
C7	N4	C8	110.2°	118.8°
N4	C7	H6	107.9°	109.6°
N4	C7	H7	107.9°	109.6°
C5	N2	S	117.3°	120.6°
C5	N2	C6	107.1°	118.8°
N2	C5	H2	110.1°	109.6°
N2	C5	H3	110.1°	109.6°
N4	C1	C4	121.0°	119.6°
C1	N4	C8	114.0°	120.6°
C1	C4	C3	120.0°	120.1°
C1	C4	H1	120.0°	120.0°
S	N2	C6	115.5°	120.6°
N2	S	O	106.7°	104.3°
N2	S	C9	111.4°	104.4°
N2	C6	C8	107.2°	108.7°
N2	C6	H4	110.0°	109.6°
N2	C6	H5	110.0°	109.8°
O	S	C9	111.0°	110.5°
S	C9	H12	109.5°	109.5°
S	C9	H13	109.5°	109.4°
S	C9	H14	109.5°	109.5°
N4	C8	C6	108.3°	108.6°
N4	C8	H8	109.8°	109.6°
N4	C8	H9	109.8°	109.7°
C3	C4	H1	120.0°	119.9°
C4	C3	H10	121.7°	120.4°
C8	C6	H4	110.0°	109.6°
C8	C6	H5	110.1°	109.6°
C6	C8	H8	109.8°	109.6°
C6	C8	H9	109.8°	109.6°
H2	C5	H3	109.4°	109.6°
H4	C6	H5	109.5°	109.6°
H6	C7	H7	109.5°	109.7°
H8	C8	H9	109.4°	109.7°
H12	C9	H13	109.5°	109.5°
H12	C9	H14	109.4°	109.5°
H13	C9	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C2	N	H11	180.0°	180.0°
N3	C2	N	N1	178.6°	179.7°
N3	C2	N	C	4.2°	0.0°
C2	N3	N5	C	0.9°	0.0°
N	C2	N3	N5	2.2°	0.0°
C2	N	N1	C	176.6°	179.6°
C2	N	C	N5	5.0°	0.0°
C2	N	N1	C1	178.9°	179.8°
C2	N	C	C3	177.1°	180.0°
N3	N5	C	N	3.9°	0.0°
N3	N5	C	C3	175.5°	180.0°
N5	N3	C2	H11	177.9°	180.0°
N1	N	C	N5	177.6°	179.7°
N1	N	C	C3	5.5°	0.3°
N	N1	C1	N4	177.4°	180.0°
N	N1	C1	C4	3.3°	0.1°
N1	N	C2	H11	1.4°	0.3°
N	C	N5	C3	171.6°	179.9°
C	N	N1	C1	4.5°	0.2°
N	C	C3	C4	4.9°	0.1°
N	C	C3	H10	175.1°	180.0°
C	N	C2	H11	175.8°	180.0°
N5	C	C3	C4	175.8°	180.0°
N5	C	C3	H10	4.2°	0.0°
O1	S	N2	C5	51.2°	26.1°
O1	S	N2	O	126.9°	127.9°
O1	S	N2	C9	111.9°	116.0°
O1	S	N2	C6	179.1°	153.9°
O1	S	O	C9	119.9°	131.4°
O1	S	C9	H12	180.0°	51.6°
O1	S	C9	H13	60.0°	171.7°
O1	S	C9	H14	60.0°	68.4°
N1	C1	N4	C7	11.3°	174.4°
N1	C1	N4	C4	179.3°	179.9°
N1	C1	N4	C8	147.6°	5.7°
N1	C1	C4	C3	3.2°	0.3°
N1	C1	C4	H1	176.7°	179.9°
C	C3	C4	C1	3.9°	0.2°
C	C3	C4	H10	180.0°	179.9°
C	C3	C4	H1	176.1°	180.0°
C5	C7	N4	H6	120.9°	119.8°
C5	C7	N4	H7	120.9°	119.7°
C7	C5	N2	H2	119.6°	119.8°
C7	C5	N2	H3	119.6°	119.9°
C5	C7	N4	C1	171.8°	124.8°
C7	C5	N2	S	163.3°	124.8°
C7	C5	N2	C6	64.9°	55.2°
C5	C7	N4	C8	50.5°	55.2°
C7	C5	H2	H3	121.1°	120.5°
C5	C7	H6	H7	117.3°	120.4°
N4	C7	C5	N2	56.9°	49.4°
C7	N4	C1	C8	136.3°	180.0°
C7	N4	C1	C4	169.4°	5.6°
C7	N4	C8	C6	52.2°	55.2°
N4	C7	C5	H2	176.6°	169.2°
N4	C7	C5	H3	62.7°	70.4°
N4	C7	H6	H7	117.2°	120.4°
C7	N4	C8	H8	172.0°	64.5°
C7	N4	C8	H9	67.6°	175.0°
C5	N2	S	C6	127.9°	180.0°
C5	N2	S	O	178.0°	154.0°
C5	N2	S	C9	60.7°	90.0°
C5	N2	C6	C8	71.0°	55.2°
N2	C5	H2	H3	121.1°	120.4°
C5	N2	C6	H4	169.4°	64.5°
C5	N2	C6	H5	48.7°	175.1°
N2	C5	C7	H6	177.8°	169.2°
N2	C5	C7	H7	63.9°	70.3°
N4	C1	C4	C3	177.5°	179.8°
C1	N4	C8	C6	166.5°	124.8°
N4	C1	C4	H1	2.5°	0.0°
C1	N4	C7	H6	50.9°	5.0°
C1	N4	C7	H7	67.3°	115.5°
C1	N4	C8	H8	46.6°	115.5°
C1	N4	C8	H9	73.7°	5.0°
C4	C1	N4	C8	33.1°	174.4°
C1	C4	C3	H1	180.0°	179.8°
C1	C4	C3	H10	176.1°	179.7°
N2	S	O	C9	121.5°	111.7°
S	N2	C6	C8	156.2°	124.7°
S	N2	C5	H2	43.6°	5.0°
S	N2	C5	H3	77.1°	115.3°
S	N2	C6	H4	36.6°	115.5°
S	N2	C6	H5	84.1°	4.9°
N2	S	C9	H12	67.1°	60.0°
N2	S	C9	H13	172.9°	60.0°
N2	S	C9	H14	52.9°	180.0°
C6	N2	S	O	54.1°	26.0°
C6	N2	S	C9	67.2°	90.1°
N2	C6	C8	N4	62.9°	49.4°
N2	C6	C8	H4	119.6°	119.8°
N2	C6	C8	H5	119.6°	120.0°
C6	N2	C5	H2	175.5°	175.0°
C6	N2	C5	H3	54.7°	64.7°
N2	C6	H4	H5	121.1°	120.5°
N2	C6	C8	H8	177.2°	70.3°
N2	C6	C8	H9	56.9°	169.3°
O	S	C9	H12	51.6°	171.7°
O	S	C9	H13	68.4°	51.6°
O	S	C9	H14	171.6°	68.3°
S	C9	H12	H13	120.0°	120.0°
S	C9	H12	H14	120.0°	120.0°
S	C9	H13	H14	120.0°	120.0°
N4	C8	C6	H8	119.9°	119.7°
N4	C8	C6	H9	119.9°	119.9°
N4	C8	C6	H4	177.5°	70.3°
N4	C8	C6	H5	56.7°	169.4°
C8	N4	C7	H6	171.4°	175.0°
C8	N4	C7	H7	70.4°	64.5°
N4	C8	H8	H9	120.6°	120.5°
C8	C6	H4	H5	121.1°	120.3°
C6	C8	H8	H9	120.5°	120.4°
H1	C4	C3	H10	3.9°	0.0°
H2	C5	C7	H6	62.6°	71.1°
H2	C5	C7	H7	55.7°	49.4°
H3	C5	C7	H6	58.1°	49.4°
H3	C5	C7	H7	176.4°	169.8°
H4	C6	C8	H8	57.6°	169.9°
H4	C6	C8	H9	62.7°	49.5°
H5	C6	C8	H8	63.1°	49.7°
H5	C6	C8	H9	176.6°	70.7°
H12	C9	H13	H14	120.0°	120.0°

Release date:	2021-05-12
Definition date:	2020-05-05
Last modified:	2021-05-07
Release status:	REL
Processing site:	PDBE
Derived from:	6YYO