8X6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	C8	sing	1.76Å	1.72Å	Aromatic
S	C	sing	1.76Å	1.73Å	Aromatic
C8	C1	doub	1.34Å	1.36Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.48Å	1.47Å
C1	N	sing	1.33Å	1.38Å	Aromatic
C	N	doub	1.30Å	1.30Å	Aromatic
C	N1	sing	1.39Å	1.34Å
C2	C7	doub	1.39Å	1.39Å	Aromatic
C9	N1	sing	1.47Å	1.46Å
C9	C10	sing	1.53Å	1.51Å
N1	C13	sing	1.47Å	1.47Å
C10	N2	sing	1.47Å	1.46Å
C5	C6	doub	1.38Å	1.37Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
N3	C11	sing	1.35Å	1.33Å
N2	C12	sing	1.47Å	1.46Å
N2	C11	sing	1.35Å	1.34Å
C13	C12	sing	1.53Å	1.52Å
C11	O	doub	1.22Å	1.24Å
C6	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
N3	H11	sing	0.97Å	1.00Å
N3	H12	sing	0.97Å	1.00Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.08Å	1.08Å
C7	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	S	C	87.8°	90.1°
S	C8	C1	111.6°	108.3°
S	C8	H15	124.2°	125.8°
S	C	N	116.1°	109.4°
S	C	N1	121.5°	125.3°
C8	C1	C2	126.6°	122.4°
C8	C1	N	114.7°	115.3°
C1	C8	H15	124.2°	125.9°
C4	C3	C2	120.4°	119.8°
C3	C4	C5	120.4°	120.1°
C3	C4	H3	119.8°	120.0°
C4	C3	H4	119.8°	120.1°
C3	C2	C1	120.8°	120.1°
C3	C2	C7	118.7°	119.8°
C2	C3	H4	119.8°	120.1°
C4	C5	C6	119.9°	120.3°
C4	C5	H2	120.1°	119.8°
C5	C4	H3	119.8°	119.9°
C2	C1	N	118.7°	122.4°
C1	C2	C7	120.5°	120.1°
C1	N	C	109.8°	116.9°
N	C	N1	122.4°	125.3°
C	N1	C9	122.0°	111.0°
C	N1	C13	123.6°	111.1°
C2	C7	C6	120.5°	119.9°
C2	C7	H16	119.8°	120.1°
N1	C9	C10	110.2°	109.4°
C9	N1	C13	114.0°	111.3°
N1	C9	H5	109.3°	109.5°
N1	C9	H6	109.3°	109.5°
C9	C10	N2	110.1°	108.5°
C10	C9	H5	109.3°	109.5°
C10	C9	H6	109.3°	109.5°
C9	C10	H7	109.3°	109.6°
C9	C10	H8	109.3°	109.6°
N1	C13	C12	110.4°	109.4°
N1	C13	H9	109.3°	109.5°
N1	C13	H10	109.2°	109.5°
C10	N2	C12	111.4°	118.2°
C10	N2	C11	117.4°	120.9°
N2	C10	H7	109.3°	109.6°
N2	C10	H8	109.3°	109.6°
C5	C6	C7	120.2°	120.1°
C5	C6	H1	119.9°	120.0°
C6	C5	H2	120.1°	119.9°
C7	C6	H1	119.9°	119.9°
C6	C7	H16	119.7°	120.0°
N3	C11	N2	118.5°	120.0°
N3	C11	O	122.7°	120.0°
C11	N3	H11	120.0°	120.0°
C11	N3	H12	120.0°	120.0°
C12	N2	C11	121.6°	120.9°
N2	C12	C13	110.3°	108.6°
N2	C12	H13	109.3°	109.6°
N2	C12	H14	109.3°	109.6°
N2	C11	O	118.9°	120.0°
C12	C13	H9	109.2°	109.5°
C12	C13	H10	109.2°	109.6°
C13	C12	H13	109.2°	109.6°
C13	C12	H14	109.3°	109.7°
H5	C9	H6	109.5°	109.5°
H7	C10	H8	109.5°	109.8°
H9	C13	H10	109.4°	109.5°
H11	N3	H12	120.0°	120.0°
H13	C12	H14	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S	C8	C1	H15	180.0°	179.9°
S	C8	C1	C2	179.6°	180.0°
S	C8	C1	N	0.2°	0.2°
C8	S	C	N	0.1°	0.1°
C8	S	C	N1	177.4°	179.9°
C	S	C8	C1	0.2°	0.1°
S	C	N	C1	0.0°	0.0°
S	C	N	N1	177.5°	180.0°
S	C	N1	C9	14.4°	0.1°
S	C	N1	C13	173.5°	124.4°
C	S	C8	H15	179.8°	179.8°
C8	C1	C2	C3	0.8°	175.3°
C8	C1	C2	N	179.4°	179.8°
C8	C1	N	C	0.2°	0.1°
C8	C1	C2	C7	178.8°	5.2°
C4	C3	C2	H4	180.0°	179.9°
C3	C4	C5	H3	180.0°	180.0°
C4	C3	C2	C1	179.7°	179.8°
C4	C3	C2	C7	0.1°	0.2°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H2	179.9°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	C7	179.6°	179.5°
C3	C2	C1	N	179.8°	4.6°
C3	C2	C7	C6	0.0°	0.5°
C2	C3	C4	H3	179.9°	180.0°
C3	C2	C7	H16	180.0°	180.0°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	0.2°	0.3°
C4	C5	C6	H1	179.8°	180.0°
C5	C4	C3	H4	179.9°	180.0°
C2	C1	N	C	179.6°	180.0°
C1	C2	C7	C6	179.6°	179.9°
C1	C2	C3	H4	0.3°	0.1°
C2	C1	C8	H15	0.4°	0.1°
C1	C2	C7	H16	0.4°	0.5°
C1	N	C	N1	177.5°	180.0°
N	C1	C2	C7	0.6°	175.0°
N	C1	C8	H15	179.8°	179.7°
N	C	N1	C9	168.3°	180.0°
N	C	N1	C13	3.8°	55.6°
C	N1	C9	C13	172.8°	124.2°
C	N1	C9	C10	118.7°	172.7°
C	N1	C13	C12	119.8°	172.8°
C	N1	C9	H5	1.4°	52.7°
C	N1	C9	H6	121.1°	67.3°
C	N1	C13	H9	120.1°	67.3°
C	N1	C13	H10	0.4°	52.7°
C2	C7	C6	C5	0.2°	0.5°
C2	C7	C6	H16	180.0°	179.5°
C2	C7	C6	H1	179.8°	179.7°
C7	C2	C3	H4	179.9°	179.7°
N1	C9	C10	H5	120.1°	120.0°
N1	C9	C10	H6	120.1°	120.0°
N1	C9	C10	N2	56.0°	53.8°
C9	N1	C13	C12	52.9°	63.0°
N1	C9	H5	H6	119.6°	120.0°
N1	C9	C10	H7	64.2°	173.5°
N1	C9	C10	H8	176.0°	65.9°
C9	N1	C13	H9	67.3°	56.9°
C9	N1	C13	H10	173.0°	176.9°
C10	C9	N1	C13	54.0°	63.0°
C9	C10	N2	H7	120.1°	119.7°
C9	C10	N2	H8	120.1°	119.7°
C9	C10	N2	C12	59.6°	51.2°
C9	C10	N2	C11	153.5°	128.8°
C10	C9	H5	H6	119.7°	120.1°
C9	C10	H7	H8	119.7°	120.5°
N1	C13	C12	N2	53.7°	53.8°
N1	C13	C12	H9	120.2°	119.9°
N1	C13	C12	H10	120.1°	120.0°
C13	N1	C9	H5	174.2°	177.0°
C13	N1	C9	H6	66.1°	56.9°
N1	C13	H9	H10	119.6°	120.0°
N1	C13	C12	H13	66.4°	65.9°
N1	C13	C12	H14	173.8°	173.6°
C10	N2	C11	N3	1.9°	175.0°
C10	N2	C12	C11	145.3°	180.0°
C10	N2	C12	C13	58.4°	51.2°
C10	N2	C11	O	178.1°	5.0°
N2	C10	C9	H5	176.1°	173.8°
N2	C10	C9	H6	64.2°	66.1°
N2	C10	H7	H8	119.7°	120.5°
C10	N2	C12	H13	61.7°	68.5°
C10	N2	C12	H14	178.5°	171.0°
C5	C6	C7	H1	180.0°	179.7°
C6	C5	C4	H3	180.0°	180.0°
C5	C6	C7	H16	179.8°	180.0°
C7	C6	C5	H2	179.8°	179.7°
N3	C11	N2	C12	141.5°	5.0°
N3	C11	N2	O	180.0°	180.0°
C11	N3	H11	H12	180.0°	180.0°
N2	C12	C13	H13	120.1°	119.7°
N2	C12	C13	H14	120.1°	119.8°
C12	N2	C11	O	38.5°	175.0°
C12	N2	C10	H7	60.5°	170.9°
C12	N2	C10	H8	179.7°	68.5°
N2	C12	C13	H9	66.5°	66.1°
N2	C12	C13	H10	173.9°	173.8°
N2	C12	H13	H14	119.6°	120.5°
C11	N2	C12	C13	156.3°	128.8°
C11	N2	C10	H7	86.4°	9.1°
C11	N2	C10	H8	33.4°	111.5°
N2	C11	N3	H11	180.0°	175.0°
N2	C11	N3	H12	0.0°	5.1°
C11	N2	C12	H13	83.6°	111.5°
C11	N2	C12	H14	36.2°	9.0°
C12	C13	H9	H10	119.6°	120.1°
C13	C12	H13	H14	119.6°	120.5°
O	C11	N3	H11	0.0°	5.1°
O	C11	N3	H12	180.0°	174.9°
H1	C6	C5	H2	0.2°	0.0°
H1	C6	C7	H16	0.2°	0.3°
H2	C5	C4	H3	0.1°	0.0°
H3	C4	C3	H4	0.1°	0.0°
H5	C9	C10	H7	55.9°	66.5°
H5	C9	C10	H8	63.8°	54.1°
H6	C9	C10	H7	175.7°	53.6°
H6	C9	C10	H8	55.9°	174.2°
H9	C13	C12	H13	173.4°	174.2°
H9	C13	C12	H14	53.7°	53.6°
H10	C13	C12	H13	53.7°	54.1°
H10	C13	C12	H14	66.0°	66.4°

Release date:	2022-02-02
Definition date:	2021-11-08
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7Q4R