A1I95

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N14	C13	sing	1.31Å	1.45Å	Aromatic
N14	C15	doub	1.30Å	1.34Å	Aromatic
C13	C12	doub	1.37Å	1.42Å	Aromatic
C18	C19	doub	1.38Å	1.43Å	Aromatic
C18	C17	sing	1.40Å	1.43Å	Aromatic
CL07	C06	sing	1.74Å	1.82Å
C19	N20	sing	1.32Å	1.36Å	Aromatic
C15	C17	sing	1.48Å	1.52Å
C15	S16	sing	1.71Å	1.84Å	Aromatic
C17	C22	doub	1.40Å	1.42Å	Aromatic
C12	C02	sing	1.47Å	1.52Å
C12	S16	sing	1.76Å	1.79Å	Aromatic
C05	C06	doub	1.38Å	1.42Å	Aromatic
C05	C04	sing	1.39Å	1.44Å	Aromatic
N20	C21	doub	1.32Å	1.37Å	Aromatic
O01	C02	doub	1.22Å	1.26Å
C02	N03	sing	1.35Å	1.45Å
C06	C08	sing	1.38Å	1.41Å	Aromatic
N03	C04	sing	1.40Å	1.51Å
C22	C21	sing	1.38Å	1.44Å	Aromatic
C04	C10	doub	1.39Å	1.45Å	Aromatic
C08	C09	doub	1.38Å	1.43Å	Aromatic
C10	C09	sing	1.39Å	1.41Å	Aromatic
C10	O11	sing	1.36Å	1.42Å
C13	H1	sing	1.08Å	1.08Å
C21	H2	sing	1.08Å	1.08Å
C22	H3	sing	1.08Å	1.08Å
C05	H4	sing	1.08Å	1.08Å
C08	H5	sing	1.08Å	1.08Å
C09	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C19	H8	sing	1.08Å	1.08Å
N03	H9	sing	0.97Å	1.00Å
O11	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	N14	C15	115.0°	117.3°
N14	C13	C12	116.8°	114.0°
N14	C13	H1	121.6°	123.0°
N14	C15	C17	130.9°	124.7°
N14	C15	S16	108.2°	110.5°
C13	C12	C02	127.9°	126.2°
C13	C12	S16	105.9°	107.7°
C12	C13	H1	121.6°	123.0°
C19	C18	C17	122.1°	119.0°
C18	C19	N20	122.0°	120.9°
C19	C18	H7	119.0°	120.5°
C18	C19	H8	119.0°	119.5°
C18	C17	C15	120.6°	120.9°
C18	C17	C22	114.2°	118.2°
C17	C18	H7	119.0°	120.5°
CL07	C06	C05	119.6°	119.9°
CL07	C06	C08	118.1°	119.9°
C19	N20	C21	117.9°	122.0°
N20	C19	H8	119.0°	119.5°
C17	C15	S16	120.8°	124.8°
C15	C17	C22	125.2°	120.9°
C15	S16	C12	94.1°	90.4°
C17	C22	C21	121.6°	119.0°
C17	C22	H3	119.2°	120.5°
C02	C12	S16	126.2°	126.1°
C12	C02	O01	114.5°	120.0°
C12	C02	N03	133.0°	120.0°
C06	C05	C04	122.2°	120.0°
C05	C06	C08	122.3°	120.1°
C06	C05	H4	118.9°	120.0°
C05	C04	N03	118.7°	120.0°
C05	C04	C10	113.8°	119.9°
C04	C05	H4	118.9°	120.0°
N20	C21	C22	122.3°	120.9°
N20	C21	H2	118.8°	119.5°
O01	C02	N03	112.4°	119.9°
C02	N03	C04	138.9°	120.0°
C02	N03	H9	110.5°	120.0°
C06	C08	C09	117.5°	120.2°
C06	C08	H5	121.3°	119.9°
N03	C04	C10	127.4°	120.1°
C04	N03	H9	110.6°	120.0°
C22	C21	H2	118.9°	119.6°
C21	C22	H3	119.2°	120.5°
C04	C10	C09	124.6°	119.8°
C04	C10	O11	117.8°	120.1°
C08	C09	C10	119.6°	120.1°
C09	C08	H5	121.3°	119.9°
C08	C09	H6	120.2°	120.0°
C09	C10	O11	117.6°	120.1°
C10	C09	H6	120.2°	120.0°
C10	O11	H10	109.5°	113.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N14	C13	C12	H1	180.0°	179.7°
C13	N14	C15	C17	179.2°	179.9°
C13	N14	C15	S16	0.5°	0.3°
N14	C13	C12	C02	179.7°	179.8°
N14	C13	C12	S16	0.6°	0.2°
C15	N14	C13	C12	0.7°	0.0°
N14	C15	C17	C18	2.3°	179.3°
N14	C15	C17	S16	178.6°	179.6°
N14	C15	C17	C22	179.2°	0.4°
N14	C15	S16	C12	0.1°	0.3°
C15	N14	C13	H1	179.3°	179.7°
C13	C12	S16	C15	0.2°	0.3°
C13	C12	C02	S16	179.0°	180.0°
C13	C12	C02	O01	25.9°	0.1°
C13	C12	C02	N03	152.4°	180.0°
C19	C18	C17	H7	180.0°	180.0°
C18	C19	N20	H8	180.0°	180.0°
C19	C18	C17	C15	179.1°	180.0°
C19	C18	C17	C22	0.4°	0.2°
C18	C19	N20	C21	0.4°	0.3°
C17	C18	C19	N20	0.5°	0.0°
C18	C17	C15	C22	178.5°	179.7°
C18	C17	C15	S16	176.3°	0.3°
C18	C17	C22	C21	0.4°	0.2°
C18	C17	C22	H3	179.6°	179.7°
C17	C18	C19	H8	179.5°	180.0°
CL07	C06	C05	C08	179.8°	180.0°
CL07	C06	C05	C04	179.0°	180.0°
CL07	C06	C08	C09	180.0°	180.0°
CL07	C06	C05	H4	0.9°	0.0°
CL07	C06	C08	H5	0.0°	0.0°
C19	N20	C21	C22	0.3°	0.3°
C19	N20	C21	H2	179.7°	179.8°
N20	C19	C18	H7	179.5°	180.0°
C17	C15	S16	C12	179.0°	180.0°
C15	C17	C22	C21	179.0°	180.0°
C15	C17	C22	H3	1.0°	0.0°
C15	C17	C18	H7	0.9°	0.0°
S16	C15	C17	C22	2.2°	180.0°
C15	S16	C12	C02	179.4°	179.7°
C17	C22	C21	N20	0.3°	0.1°
C17	C22	C21	H3	180.0°	179.9°
C17	C22	C21	H2	179.7°	180.0°
C22	C17	C18	H7	179.6°	179.8°
C12	C02	O01	N03	178.6°	179.9°
C12	C02	N03	C04	2.2°	174.5°
C02	C12	C13	H1	0.3°	0.1°
C12	C02	N03	H9	177.8°	5.5°
S16	C12	C02	O01	153.1°	180.0°
S16	C12	C02	N03	28.7°	0.0°
S16	C12	C13	H1	179.4°	180.0°
C06	C05	C04	H4	180.0°	180.0°
C06	C05	C04	N03	178.3°	179.9°
C06	C05	C04	C10	1.7°	0.0°
C05	C06	C08	C09	0.2°	0.0°
C05	C06	C08	H5	179.8°	180.0°
C05	C04	N03	C02	124.1°	24.9°
C04	C05	C06	C08	0.7°	0.0°
C05	C04	N03	C10	176.0°	179.9°
C05	C04	C10	C09	1.9°	0.0°
C05	C04	C10	O11	179.2°	179.8°
C05	C04	N03	H9	55.9°	155.2°
N20	C21	C22	H2	180.0°	179.9°
N20	C21	C22	H3	179.7°	180.0°
C21	N20	C19	H8	179.6°	179.7°
O01	C02	N03	C04	179.6°	5.5°
O01	C02	N03	H9	0.4°	174.4°
C02	N03	C04	H9	180.0°	179.9°
C02	N03	C04	C10	59.9°	155.2°
C06	C08	C09	H5	180.0°	180.0°
C06	C08	C09	C10	0.1°	0.0°
C08	C06	C05	H4	179.3°	180.0°
C06	C08	C09	H6	179.9°	179.8°
N03	C04	C10	C09	178.1°	179.9°
N03	C04	C10	O11	3.0°	0.3°
N03	C04	C05	H4	1.7°	0.1°
C04	C10	C09	C08	1.1°	0.0°
C04	C10	C09	O11	178.9°	179.8°
C10	C04	C05	H4	178.3°	180.0°
C04	C10	C09	H6	178.9°	179.7°
C10	C04	N03	H9	120.1°	24.7°
C04	C10	O11	H10	180.0°	89.7°
C08	C09	C10	H6	180.0°	179.8°
C08	C09	C10	O11	180.0°	179.8°
C10	C09	C08	H5	179.9°	180.0°
C09	C10	O11	H10	1.0°	90.1°
O11	C10	C09	H6	0.0°	0.0°
H2	C21	C22	H3	0.3°	0.1°
H5	C08	C09	H6	0.1°	0.3°
H7	C18	C19	H8	0.5°	0.0°

Release date:	2026-04-15
Definition date:	2025-04-07
Last modified:	2026-04-10
Release status:	REL
Processing site:	PDBE
Derived from:	9QSG