A1IDA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	N1	doub	1.32Å	1.34Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
N1	C13	sing	1.32Å	1.34Å	Aromatic
C11	C10	doub	1.40Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C10	C14	sing	1.40Å	1.40Å	Aromatic
C10	C9	sing	1.48Å	1.49Å
C8	C9	doub	1.33Å	1.36Å	Aromatic
C8	S	sing	1.75Å	1.73Å	Aromatic
C9	C15	sing	1.46Å	1.48Å	Aromatic
S	C7	sing	1.76Å	1.73Å	Aromatic
C15	N2	doub	1.34Å	1.33Å	Aromatic
C15	C7	sing	1.40Å	1.40Å	Aromatic
N2	C4	sing	1.32Å	1.34Å	Aromatic
C7	C6	doub	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.41Å	1.41Å	Aromatic
C2	C1	doub	1.35Å	1.36Å	Aromatic
C4	C3	sing	1.48Å	1.47Å
C4	C5	doub	1.40Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C3	N3	doub	1.32Å	1.34Å	Aromatic
C1	N	sing	1.35Å	1.34Å	Aromatic
N3	N	sing	1.40Å	1.36Å	Aromatic
N	C	sing	1.46Å	1.45Å
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
C8	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C12	C11	123.9°	120.9°
C12	N1	C13	116.6°	122.1°
N1	C12	H11	118.0°	119.5°
C12	C11	C10	118.7°	119.0°
C11	C12	H11	118.1°	119.6°
C12	C11	H12	120.6°	120.5°
N1	C13	C14	123.9°	120.8°
N1	C13	H10	118.0°	119.6°
C11	C10	C14	117.9°	118.2°
C11	C10	C9	120.9°	120.9°
C10	C11	H12	120.7°	120.5°
C13	C14	C10	118.9°	119.0°
C13	C14	H9	120.6°	120.5°
C14	C13	H10	118.1°	119.5°
C14	C10	C9	121.0°	120.9°
C10	C14	H9	120.5°	120.5°
C10	C9	C8	123.1°	122.8°
C10	C9	C15	126.0°	122.7°
C9	C8	S	114.2°	111.3°
C8	C9	C15	110.8°	114.5°
C9	C8	H8	122.9°	124.4°
C8	S	C7	91.4°	92.4°
S	C8	H8	122.9°	124.3°
C9	C15	N2	126.2°	128.8°
C9	C15	C7	111.4°	111.8°
S	C7	C15	112.1°	110.1°
S	C7	C6	128.2°	130.4°
N2	C15	C7	122.3°	119.4°
C15	N2	C4	118.1°	122.1°
C15	C7	C6	119.6°	119.5°
N2	C4	C3	115.1°	119.5°
N2	C4	C5	123.2°	121.0°
C7	C6	C5	118.1°	118.8°
C7	C6	H3	121.0°	120.6°
C3	C2	C1	105.3°	107.9°
C2	C3	C4	128.1°	126.1°
C2	C3	N3	111.1°	107.9°
C3	C2	H1	127.3°	126.1°
C2	C1	N	106.7°	108.0°
C1	C2	H1	127.4°	126.1°
C2	C1	H7	126.6°	126.0°
C3	C4	C5	121.7°	119.5°
C4	C3	N3	120.8°	126.0°
C4	C5	C6	118.7°	119.1°
C4	C5	H2	120.7°	120.5°
C6	C5	H2	120.7°	120.4°
C5	C6	H3	121.0°	120.6°
C3	N3	N	103.5°	108.2°
C1	N	N3	113.3°	108.1°
C1	N	C	127.0°	125.9°
N	C1	H7	126.6°	126.0°
N3	N	C	119.6°	126.0°
N	C	H4	109.5°	109.5°
N	C	H5	109.5°	109.5°
N	C	H6	109.4°	109.5°
H4	C	H5	109.5°	109.5°
H4	C	H6	109.5°	109.5°
H5	C	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C12	C11	H11	180.0°	180.0°
N1	C12	C11	C10	0.5°	0.1°
C12	N1	C13	C14	1.2°	0.1°
C12	N1	C13	H10	178.8°	180.0°
N1	C12	C11	H12	179.5°	180.0°
C11	C12	N1	C13	0.8°	0.1°
C12	C11	C10	H12	180.0°	179.9°
C12	C11	C10	C14	1.4°	0.1°
C12	C11	C10	C9	173.4°	180.0°
N1	C13	C14	H10	180.0°	180.0°
N1	C13	C14	C10	0.2°	0.0°
N1	C13	C14	H9	179.8°	179.9°
C13	N1	C12	H11	179.2°	179.9°
C11	C10	C14	C13	1.1°	0.0°
C11	C10	C14	C9	174.9°	180.0°
C11	C10	C9	C8	15.8°	130.0°
C11	C10	C9	C15	168.1°	50.0°
C11	C10	C14	H9	178.9°	179.9°
C10	C11	C12	H11	179.5°	179.9°
C13	C14	C10	H9	180.0°	180.0°
C13	C14	C10	C9	173.7°	180.0°
C14	C10	C9	C8	169.5°	50.0°
C14	C10	C9	C15	6.6°	130.0°
C10	C14	C13	H10	179.8°	180.0°
C14	C10	C11	H12	178.5°	179.9°
C10	C9	C8	C15	176.7°	180.0°
C10	C9	C8	S	176.3°	180.0°
C10	C9	C15	N2	4.7°	0.0°
C10	C9	C15	C7	177.4°	179.9°
C10	C9	C8	H8	3.6°	0.0°
C9	C10	C14	H9	6.3°	0.0°
C9	C10	C11	H12	6.6°	0.1°
C9	C8	S	H8	180.0°	180.0°
C9	C8	S	C7	1.1°	0.0°
C8	C9	C15	N2	178.7°	180.0°
C8	C9	C15	C7	0.8°	0.0°
S	C8	C9	C15	0.3°	0.0°
C8	S	C7	C15	1.5°	0.0°
C8	S	C7	C6	176.9°	179.7°
C9	C15	C7	S	1.6°	0.0°
C9	C15	N2	C7	177.7°	180.0°
C9	C15	N2	C4	175.4°	180.0°
C9	C15	C7	C6	177.0°	179.7°
C15	C9	C8	H8	179.7°	180.0°
S	C7	C15	N2	179.6°	180.0°
S	C7	C15	C6	178.6°	179.7°
S	C7	C6	C5	178.7°	179.9°
S	C7	C6	H3	1.3°	0.1°
C7	S	C8	H8	178.9°	179.9°
N2	C15	C7	C6	1.0°	0.3°
C15	N2	C4	C3	178.9°	180.0°
C15	N2	C4	C5	3.0°	0.2°
C7	C15	N2	C4	2.3°	0.0°
C15	C7	C6	C5	0.3°	0.3°
C15	C7	C6	H3	179.7°	179.7°
N2	C4	C3	C2	13.0°	0.2°
N2	C4	C3	C5	178.1°	179.7°
N2	C4	C5	C6	2.4°	0.2°
N2	C4	C3	N3	163.9°	179.8°
N2	C4	C5	H2	177.6°	179.8°
C7	C6	C5	C4	1.0°	0.1°
C7	C6	C5	H3	180.0°	180.0°
C7	C6	C5	H2	179.0°	180.0°
C3	C2	C1	H1	180.0°	179.7°
C2	C3	C4	N3	176.9°	180.0°
C2	C3	C4	C5	168.9°	180.0°
C3	C2	C1	N	3.3°	0.0°
C2	C3	N3	N	2.0°	0.0°
C3	C2	C1	H7	176.6°	180.0°
C1	C2	C3	C4	179.4°	180.0°
C1	C2	C3	N3	3.4°	0.0°
C2	C1	N	H7	180.0°	180.0°
C2	C1	N	N3	2.3°	0.0°
C2	C1	N	C	173.4°	180.0°
C3	C4	C5	C6	179.6°	179.9°
C4	C3	N3	N	179.4°	180.0°
C4	C3	C2	H1	0.6°	0.3°
C3	C4	C5	H2	0.4°	0.0°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	N3	14.2°	0.1°
C4	C5	C6	H3	179.0°	179.9°
C3	N3	N	C1	0.2°	0.0°
C3	N3	N	C	175.9°	180.0°
N3	C3	C2	H1	176.5°	179.7°
C1	N	N3	C	176.0°	180.0°
N	C1	C2	H1	176.6°	179.7°
C1	N	C	H4	175.5°	90.0°
C1	N	C	H5	64.5°	30.0°
C1	N	C	H6	55.5°	150.0°
N3	N	C	H4	0.0°	90.0°
N3	N	C	H5	120.0°	150.0°
N3	N	C	H6	120.0°	30.0°
N3	N	C1	H7	177.7°	180.0°
N	C	H4	H5	120.0°	120.0°
N	C	H4	H6	120.0°	120.0°
N	C	H5	H6	119.9°	120.0°
C	N	C1	H7	6.6°	0.0°
H1	C2	C1	H7	3.4°	0.3°
H2	C5	C6	H3	1.0°	0.0°
H4	C	H5	H6	120.0°	120.0°
H9	C14	C13	H10	0.2°	0.0°
H11	C12	C11	H12	0.5°	0.1°

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