A1IDB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
N1	N	sing	1.40Å	1.35Å	Aromatic
N1	C1	doub	1.31Å	1.32Å	Aromatic
N	C2	sing	1.35Å	1.34Å	Aromatic
C2	C3	doub	1.37Å	1.37Å	Aromatic
C1	C3	sing	1.41Å	1.40Å	Aromatic
C3	C4	sing	1.48Å	1.46Å
C14	C15	doub	1.38Å	1.38Å	Aromatic
C14	N3	sing	1.32Å	1.34Å	Aromatic
C4	N2	doub	1.32Å	1.35Å	Aromatic
C4	C5	sing	1.40Å	1.40Å	Aromatic
C15	C11	sing	1.40Å	1.40Å	Aromatic
N2	C7	sing	1.34Å	1.34Å	Aromatic
N3	C13	doub	1.32Å	1.34Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C7	C10	sing	1.46Å	1.47Å	Aromatic
C7	C8	doub	1.40Å	1.40Å	Aromatic
C11	C10	sing	1.48Å	1.49Å
C11	C12	doub	1.40Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C6	C8	sing	1.40Å	1.39Å	Aromatic
C10	C9	doub	1.33Å	1.37Å	Aromatic
C8	S	sing	1.76Å	1.73Å	Aromatic
C9	S	sing	1.75Å	1.73Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	120.1°	125.9°
C	N	C2	127.6°	125.9°
N	C	H4	109.5°	109.5°
N	C	H5	109.5°	109.5°
N	C	H6	109.5°	109.4°
N	N1	C1	104.4°	108.5°
N1	N	C2	112.3°	108.3°
N1	C1	C3	111.7°	108.1°
N1	C1	H7	124.2°	125.9°
N	C2	C3	107.0°	107.6°
N	C2	H1	126.5°	126.2°
C2	C3	C1	104.7°	107.5°
C2	C3	C4	125.3°	126.2°
C3	C2	H1	126.5°	126.2°
C1	C3	C4	130.1°	126.2°
C3	C1	H7	124.1°	126.0°
C3	C4	N2	115.4°	119.5°
C3	C4	C5	121.4°	119.5°
C15	C14	N3	123.6°	120.9°
C14	C15	C11	118.9°	119.0°
C14	C15	H9	120.6°	120.5°
C15	C14	H10	118.2°	119.6°
C14	N3	C13	116.9°	122.0°
N3	C14	H10	118.2°	119.5°
N2	C4	C5	123.1°	121.0°
C4	N2	C7	117.8°	122.1°
C4	C5	C6	118.8°	119.1°
C4	C5	H2	120.6°	120.4°
C15	C11	C10	120.9°	120.9°
C15	C11	C12	118.0°	118.1°
C11	C15	H9	120.6°	120.5°
N2	C7	C10	126.4°	128.7°
N2	C7	C8	122.3°	119.5°
N3	C13	C12	123.8°	120.9°
N3	C13	H11	118.1°	119.6°
C5	C6	C8	118.3°	118.9°
C6	C5	H2	120.6°	120.5°
C5	C6	H3	120.8°	120.6°
C10	C7	C8	111.2°	111.8°
C7	C10	C11	124.4°	122.7°
C7	C10	C9	111.1°	114.5°
C7	C8	C6	119.7°	119.5°
C7	C8	S	112.3°	110.1°
C10	C11	C12	121.1°	120.9°
C11	C10	C9	124.4°	122.8°
C11	C12	C13	118.8°	119.0°
C11	C12	H12	120.6°	120.5°
C12	C13	H11	118.1°	119.6°
C13	C12	H12	120.6°	120.5°
C6	C8	S	128.0°	130.4°
C8	C6	H3	120.9°	120.5°
C10	C9	S	114.2°	111.3°
C10	C9	H8	122.9°	124.3°
C8	S	C9	91.1°	92.3°
S	C9	H8	122.9°	124.4°
H4	C	H5	109.5°	109.4°
H4	C	H6	109.5°	109.5°
H5	C	H6	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C2	179.3°	180.0°
C	N	N1	C1	179.3°	180.0°
C	N	C2	C3	179.2°	180.0°
C	N	C2	H1	0.8°	0.0°
N	C	H4	H5	120.0°	120.0°
N	C	H4	H6	120.1°	120.0°
N	C	H5	H6	120.0°	120.0°
N1	N	C2	C3	0.0°	0.0°
N	N1	C1	C3	0.1°	0.1°
N1	N	C2	H1	180.0°	180.0°
N1	N	C	H4	0.0°	90.0°
N1	N	C	H5	120.0°	150.0°
N1	N	C	H6	120.0°	30.0°
N	N1	C1	H7	179.9°	180.0°
C1	N1	N	C2	0.1°	0.0°
N1	C1	C3	C2	0.1°	0.1°
N1	C1	C3	H7	180.0°	179.9°
N1	C1	C3	C4	179.4°	180.0°
N	C2	C3	H1	180.0°	179.9°
N	C2	C3	C1	0.1°	0.0°
N	C2	C3	C4	179.4°	180.0°
C2	N	C	H4	179.2°	90.0°
C2	N	C	H5	60.8°	30.0°
C2	N	C	H6	59.1°	150.0°
C2	C3	C1	C4	179.3°	180.0°
C2	C3	C4	N2	1.4°	0.0°
C2	C3	C4	C5	175.1°	179.8°
C2	C3	C1	H7	179.9°	180.0°
C1	C3	C4	N2	179.4°	180.0°
C1	C3	C4	C5	4.0°	0.3°
C1	C3	C2	H1	179.9°	180.0°
C3	C4	N2	C5	176.5°	179.8°
C3	C4	N2	C7	173.9°	179.7°
C3	C4	C5	C6	175.5°	179.7°
C4	C3	C2	H1	0.6°	0.1°
C3	C4	C5	H2	4.6°	0.2°
C4	C3	C1	H7	0.6°	0.1°
C15	C14	N3	H10	180.0°	179.9°
C14	C15	C11	H9	180.0°	179.9°
C15	C14	N3	C13	0.3°	0.1°
C14	C15	C11	C10	175.6°	179.9°
C14	C15	C11	C12	1.5°	0.0°
N3	C14	C15	C11	1.2°	0.1°
C14	N3	C13	C12	0.3°	0.1°
N3	C14	C15	H9	178.8°	180.0°
C14	N3	C13	H11	179.7°	180.0°
N2	C4	C5	C6	0.8°	0.0°
C4	N2	C7	C10	176.6°	179.9°
C4	N2	C7	C8	2.6°	0.0°
N2	C4	C5	H2	179.1°	180.0°
C5	C4	N2	C7	2.6°	0.0°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	C8	1.0°	0.0°
C4	C5	C6	H3	179.1°	179.9°
C15	C11	C10	C7	2.8°	50.0°
C15	C11	C10	C12	177.0°	180.0°
C15	C11	C12	C13	0.9°	0.0°
C15	C11	C10	C9	172.9°	130.0°
C11	C15	C14	H10	178.7°	180.0°
C15	C11	C12	H12	179.1°	179.9°
N2	C7	C10	C8	179.3°	179.9°
N2	C7	C10	C11	4.9°	0.1°
N2	C7	C8	C6	0.9°	0.0°
N2	C7	C10	C9	178.9°	179.9°
N2	C7	C8	S	179.2°	180.0°
N3	C13	C12	C11	0.1°	0.0°
N3	C13	C12	H11	180.0°	180.0°
C13	N3	C14	H10	179.6°	180.0°
N3	C13	C12	H12	180.0°	179.9°
C5	C6	C8	C7	0.9°	0.0°
C5	C6	C8	H3	180.0°	179.9°
C5	C6	C8	S	178.9°	180.0°
C7	C10	C11	C9	175.6°	180.0°
C7	C10	C11	C12	174.2°	130.1°
C10	C7	C8	C6	178.4°	180.0°
C10	C7	C8	S	1.4°	0.0°
C7	C10	C9	S	1.3°	0.0°
C7	C10	C9	H8	178.7°	179.9°
C8	C7	C10	C11	174.4°	180.0°
C7	C8	C6	S	179.9°	180.0°
C8	C7	C10	C9	1.7°	0.0°
C7	C8	S	C9	0.6°	0.0°
C7	C8	C6	H3	179.1°	180.0°
C10	C11	C12	C13	176.1°	180.0°
C11	C10	C9	S	174.9°	180.0°
C11	C10	C9	H8	5.1°	0.0°
C10	C11	C15	H9	4.5°	0.0°
C10	C11	C12	H12	3.9°	0.1°
C11	C12	C13	H12	180.0°	179.9°
C12	C11	C10	C9	10.2°	50.0°
C12	C11	C15	H9	178.5°	180.0°
C11	C12	C13	H11	180.0°	180.0°
C6	C8	S	C9	179.2°	180.0°
C8	C6	C5	H2	179.1°	179.9°
C10	C9	S	C8	0.4°	0.0°
C10	C9	S	H8	180.0°	179.9°
S	C8	C6	H3	1.0°	0.0°
C8	S	C9	H8	179.6°	180.0°
H2	C5	C6	H3	0.9°	0.0°
H4	C	H5	H6	120.0°	120.0°
H9	C15	C14	H10	1.3°	0.0°
H11	C13	C12	H12	0.0°	0.0°

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