A1IDC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C6	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.40Å	1.40Å	Aromatic
S	C8	sing	1.76Å	1.73Å	Aromatic
S	C9	sing	1.75Å	1.72Å	Aromatic
C8	C14	doub	1.39Å	1.40Å	Aromatic
C5	N2	sing	1.39Å	1.40Å
C5	N4	doub	1.32Å	1.35Å	Aromatic
N2	C4	sing	1.40Å	1.37Å
N1	C4	doub	1.31Å	1.33Å	Aromatic
N1	N	sing	1.40Å	1.36Å	Aromatic
C14	N4	sing	1.35Å	1.34Å	Aromatic
C14	C10	sing	1.46Å	1.46Å	Aromatic
C9	C10	doub	1.33Å	1.36Å	Aromatic
C4	C1	sing	1.41Å	1.50Å	Aromatic
C10	C11	sing	1.48Å	1.41Å
C3	N	sing	1.46Å	1.45Å
N	C2	sing	1.35Å	1.34Å	Aromatic
C11	S1	sing	1.77Å	1.71Å	Aromatic
C11	C12	doub	1.38Å	1.42Å	Aromatic
C1	C2	doub	1.35Å	1.36Å	Aromatic
C1	C	sing	1.51Å	1.50Å
S1	N3	sing	1.70Å	1.72Å	Aromatic
C12	C13	sing	1.37Å	1.40Å	Aromatic
C13	N3	doub	1.30Å	1.40Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N2	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C7	C8	118.4°	118.8°
C7	C6	C5	118.4°	119.1°
C7	C6	H5	120.8°	120.4°
C6	C7	H6	120.8°	120.6°
C7	C8	S	128.1°	130.4°
C7	C8	C14	119.8°	119.4°
C8	C7	H6	120.8°	120.5°
C6	C5	N2	121.3°	119.5°
C6	C5	N4	123.5°	121.1°
C5	C6	H5	120.8°	120.4°
C8	S	C9	91.2°	92.3°
S	C8	C14	112.1°	110.1°
S	C9	C10	114.0°	111.3°
S	C9	H7	123.1°	124.4°
C8	C14	N4	122.1°	119.4°
C8	C14	C10	110.9°	111.8°
N2	C5	N4	115.2°	119.5°
C5	N2	C4	126.8°	120.0°
C5	N2	H13	116.6°	120.0°
C5	N4	C14	117.7°	122.1°
N2	C4	N1	124.1°	126.0°
N2	C4	C1	126.2°	126.0°
C4	N2	H13	116.6°	120.1°
C4	N1	N	105.3°	108.2°
N1	C4	C1	109.5°	108.0°
N1	N	C3	119.2°	126.0°
N1	N	C2	113.7°	108.0°
N4	C14	C10	127.0°	128.8°
C14	C10	C9	111.8°	114.4°
C14	C10	C11	125.1°	122.7°
C9	C10	C11	123.1°	122.8°
C10	C9	H7	123.0°	124.4°
C4	C1	C2	103.4°	107.9°
C4	C1	C	132.6°	126.0°
C10	C11	S1	117.0°	127.8°
C10	C11	C12	132.4°	127.7°
C3	N	C2	127.1°	126.0°
N	C3	H2	109.5°	109.5°
N	C3	H3	109.5°	109.5°
N	C3	H4	109.5°	109.5°
N	C2	C1	108.0°	107.9°
N	C2	H1	126.0°	126.1°
S1	C11	C12	110.3°	104.4°
C11	S1	N3	95.0°	95.3°
C11	C12	C13	110.2°	114.3°
C11	C12	H8	124.9°	122.9°
C2	C1	C	124.0°	126.1°
C1	C2	H1	126.0°	126.0°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.4°	109.5°
C1	C	H12	109.5°	109.5°
S1	N3	C13	107.2°	107.5°
C12	C13	N3	117.3°	118.5°
C13	C12	H8	124.9°	122.9°
C12	C13	H9	121.3°	120.8°
N3	C13	H9	121.4°	120.7°
H2	C3	H3	109.5°	109.5°
H2	C3	H4	109.5°	109.5°
H3	C3	H4	109.5°	109.4°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.4°
H11	C	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C7	C8	H6	180.0°	180.0°
C7	C6	C5	H5	180.0°	180.0°
C6	C7	C8	S	178.8°	180.0°
C6	C7	C8	C14	2.2°	0.0°
C7	C6	C5	N2	175.4°	179.9°
C7	C6	C5	N4	1.6°	0.2°
C8	C7	C6	C5	0.8°	0.0°
C7	C8	S	C14	179.1°	180.0°
C7	C8	S	C9	178.8°	180.0°
C7	C8	C14	N4	1.3°	0.2°
C7	C8	C14	C10	177.8°	180.0°
C8	C7	C6	H5	179.2°	180.0°
C6	C5	N2	N4	177.3°	179.7°
C6	C5	N2	C4	169.9°	175.4°
C6	C5	N4	C14	2.5°	0.5°
C5	C6	C7	H6	179.2°	180.0°
C6	C5	N2	H13	10.1°	4.5°
S	C8	C14	N4	179.5°	179.8°
S	C8	C14	C10	1.4°	0.0°
C8	S	C9	C10	0.8°	0.0°
S	C8	C7	H6	1.2°	0.1°
C8	S	C9	H7	179.2°	180.0°
C9	S	C8	C14	0.4°	0.0°
S	C9	C10	C14	1.8°	0.0°
S	C9	C10	H7	180.0°	180.0°
S	C9	C10	C11	176.9°	180.0°
C8	C14	N4	C5	1.0°	0.5°
C8	C14	N4	C10	179.0°	179.7°
C8	C14	C10	C9	2.0°	0.0°
C8	C14	C10	C11	176.6°	180.0°
C14	C8	C7	H6	177.8°	180.0°
C5	N2	C4	H13	180.0°	179.9°
C5	N2	C4	N1	118.8°	5.4°
N2	C5	N4	C14	174.7°	179.8°
C5	N2	C4	C1	56.4°	174.6°
N2	C5	C6	H5	4.6°	0.0°
N4	C5	N2	C4	7.4°	4.9°
C5	N4	C14	C10	180.0°	179.8°
N4	C5	C6	H5	178.4°	179.7°
N4	C5	N2	H13	172.6°	175.2°
N2	C4	N1	C1	175.9°	180.0°
N2	C4	N1	N	175.2°	179.8°
N2	C4	C1	C2	174.6°	180.0°
N2	C4	C1	C	6.2°	0.3°
C4	N1	N	C3	178.4°	180.0°
C4	N1	N	C2	0.0°	0.4°
N1	C4	C1	C2	1.2°	0.0°
N1	C4	C1	C	178.0°	179.7°
N1	C4	N2	H13	61.2°	174.7°
N	N1	C4	C1	0.7°	0.2°
N1	N	C3	C2	178.2°	179.5°
N1	N	C2	C1	0.9°	0.4°
N1	N	C2	H1	179.1°	179.7°
N1	N	C3	H2	0.0°	89.5°
N1	N	C3	H3	120.0°	30.5°
N1	N	C3	H4	120.0°	150.4°
N4	C14	C10	C9	178.9°	179.8°
N4	C14	C10	C11	2.5°	0.3°
C14	C10	C9	C11	178.6°	179.9°
C14	C10	C11	S1	179.8°	50.0°
C14	C10	C11	C12	6.0°	130.3°
C14	C10	C9	H7	178.2°	180.0°
C9	C10	C11	S1	1.7°	129.9°
C9	C10	C11	C12	175.5°	49.8°
C4	C1	C2	N	1.2°	0.3°
C4	C1	C2	C	179.3°	179.7°
C4	C1	C2	H1	178.8°	179.8°
C4	C1	C	H10	89.5°	90.3°
C4	C1	C	H11	150.5°	29.7°
C4	C1	C	H12	30.5°	149.7°
C1	C4	N2	H13	123.6°	5.3°
C10	C11	S1	C12	175.1°	179.7°
C10	C11	S1	N3	173.0°	179.9°
C10	C11	C12	C13	172.0°	180.0°
C11	C10	C9	H7	3.1°	0.1°
C10	C11	C12	H8	8.0°	0.0°
C3	N	C2	C1	177.4°	180.0°
C3	N	C2	H1	2.6°	0.1°
N	C3	H2	H3	120.0°	120.0°
N	C3	H2	H4	120.0°	120.1°
N	C3	H3	H4	120.0°	120.0°
N	C2	C1	H1	180.0°	180.0°
N	C2	C1	C	178.1°	179.9°
C2	N	C3	H2	178.2°	90.0°
C2	N	C3	H3	61.8°	150.0°
C2	N	C3	H4	58.2°	30.0°
S1	C11	C12	C13	2.1°	0.3°
C11	S1	N3	C13	1.4°	0.4°
S1	C11	C12	H8	177.9°	179.7°
C12	C11	S1	N3	2.0°	0.4°
C11	C12	C13	H8	180.0°	180.0°
C11	C12	C13	N3	1.1°	0.0°
C11	C12	C13	H9	178.9°	180.0°
C2	C1	C	H10	89.6°	90.0°
C2	C1	C	H11	30.4°	149.9°
C2	C1	C	H12	150.4°	30.0°
C	C1	C2	H1	1.9°	0.1°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
S1	N3	C13	C12	0.4°	0.3°
S1	N3	C13	H9	179.6°	179.7°
C12	C13	N3	H9	180.0°	180.0°
N3	C13	C12	H8	178.9°	180.0°
H2	C3	H3	H4	120.0°	120.0°
H5	C6	C7	H6	0.8°	0.0°
H8	C12	C13	H9	1.1°	0.0°
H10	C	H11	H12	120.0°	119.9°

Release date:	2024-09-11
Definition date:	2024-06-05
Last modified:	2024-09-06
Release status:	REL
Processing site:	PDBE
Derived from:	9FLO