4IO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O15	N14	doub	1.22Å	1.40Å
C21	C20	doub	1.34Å	1.38Å	Aromatic
C21	C22	sing	1.47Å	1.41Å	Aromatic
C20	N07	sing	1.37Å	1.33Å	Aromatic
O16	N14	sing	1.22Å	1.18Å
N14	C13	sing	1.48Å	1.44Å
C22	C23	doub	1.39Å	1.41Å	Aromatic
C22	C06	sing	1.41Å	1.37Å	Aromatic
C17	C13	doub	1.38Å	1.38Å	Aromatic
C17	C09	sing	1.38Å	1.38Å	Aromatic
C23	C03	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
N07	C06	sing	1.37Å	1.37Å	Aromatic
N07	S08	sing	1.66Å	1.70Å
O18	S08	doub	1.42Å	1.47Å
C06	C05	doub	1.39Å	1.42Å	Aromatic
O01	C02	doub	1.22Å	1.19Å
S08	C09	sing	1.76Å	1.81Å
S08	O19	doub	1.42Å	1.47Å
C09	C10	doub	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C03	C02	sing	1.47Å	1.52Å
C03	C04	doub	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C05	C04	sing	1.36Å	1.39Å	Aromatic
C10	H101	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C20	H201	sing	1.08Å	1.08Å
C21	H211	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C05	H051	sing	1.08Å	1.08Å
C11	H111	sing	1.08Å	1.08Å
C12	H121	sing	1.08Å	1.08Å
C23	H231	sing	1.08Å	1.08Å
C02	O1	sing	1.35Å	40.35Å
O1	C2	sing	1.36Å	0.00Å
C2	C3	sing	1.39Å	0.00Å	Aromatic
C3	N1	doub	1.32Å	0.00Å	Aromatic
N1	C5	sing	1.32Å	0.00Å	Aromatic
C5	C6	doub	1.38Å	0.00Å	Aromatic
C6	C7	sing	1.39Å	0.00Å	Aromatic
C7	C2	doub	1.39Å	0.00Å	Aromatic
C6	CL1	sing	1.74Å	0.00Å
C3	H2	sing	1.08Å	0.00Å
C5	H3	sing	1.08Å	0.00Å
C7	H4	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O15	N14	O16	121.0°	120.0°
O15	N14	C13	118.8°	120.0°
C20	C21	C22	107.5°	106.9°
C21	C20	N07	107.5°	109.9°
C21	C20	H201	126.2°	125.0°
C20	C21	H211	126.3°	126.5°
C21	C22	C23	133.3°	133.9°
C21	C22	C06	106.8°	106.0°
C22	C21	H211	126.3°	126.6°
C20	N07	C06	110.8°	110.0°
C20	N07	S08	124.6°	125.0°
N07	C20	H201	126.2°	125.0°
O16	N14	C13	120.2°	120.0°
N14	C13	C17	119.1°	120.0°
N14	C13	C12	120.4°	120.0°
C23	C22	C06	119.8°	120.1°
C22	C23	C03	119.8°	119.4°
C22	C23	H231	120.1°	120.4°
C22	C06	N07	107.4°	107.1°
C22	C06	C05	120.5°	119.7°
C13	C17	C09	119.5°	120.0°
C17	C13	C12	120.5°	120.0°
C13	C17	H171	120.3°	120.1°
C17	C09	S08	119.7°	120.0°
C17	C09	C10	120.4°	120.0°
C09	C17	H171	120.2°	119.9°
C23	C03	C02	118.8°	120.0°
C23	C03	C04	120.5°	120.0°
C03	C23	H231	120.1°	120.3°
C13	C12	C11	119.8°	120.0°
C13	C12	H121	120.1°	120.0°
C06	N07	S08	124.6°	125.0°
N07	C06	C05	132.1°	133.2°
N07	S08	O18	112.3°	106.4°
N07	S08	C09	105.4°	107.2°
N07	S08	O19	113.1°	106.4°
O18	S08	C09	111.7°	106.4°
O18	S08	O19	102.5°	123.2°
C06	C05	C04	119.7°	120.2°
C06	C05	H051	120.2°	119.9°
O01	C02	C03	118.6°	120.0°
O01	C02	O1	87.0°	120.0°
C09	S08	O19	112.1°	106.4°
S08	C09	C10	119.9°	120.0°
C09	C10	C11	119.9°	120.0°
C09	C10	H101	120.1°	120.0°
C12	C11	C10	120.0°	120.0°
C12	C11	H111	120.0°	120.0°
C11	C12	H121	120.1°	120.0°
C02	C03	C04	120.6°	120.0°
C03	C02	O1	68.4°	120.0°
C03	C04	C05	119.6°	120.7°
C03	C04	H041	120.2°	119.6°
C11	C10	H101	120.1°	120.0°
C10	C11	H111	120.0°	120.0°
C05	C04	H041	120.2°	119.7°
C04	C05	H051	120.1°	119.9°
C02	O1	C2	90.0°	117.0°
O1	C2	C3	90.0°	120.5°
O1	C2	C7	90.0°	120.5°
C2	C3	N1	90.0°	120.7°
C3	C2	C7	90.0°	119.1°
C2	C3	H2	90.0°	119.6°
C3	N1	C5	90.0°	121.8°
N1	C3	H2	90.0°	119.7°
N1	C5	C6	90.0°	120.9°
N1	C5	H3	90.0°	119.5°
C5	C6	C7	90.0°	119.2°
C5	C6	CL1	90.0°	120.4°
C6	C5	H3	90.0°	119.6°
C6	C7	C2	90.0°	118.4°
C7	C6	CL1	90.0°	120.5°
C6	C7	H4	90.0°	120.8°
C2	C7	H4	90.0°	120.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	N14	O16	C13	179.9°	180.0°
O15	N14	C13	C17	11.2°	179.5°
O15	N14	C13	C12	168.8°	0.0°
C20	C21	C22	H211	180.0°	179.9°
C21	C20	N07	H201	180.0°	179.7°
C20	C21	C22	C23	179.8°	180.0°
C20	C21	C22	C06	0.1°	0.0°
C21	C20	N07	C06	0.8°	0.1°
C21	C20	N07	S08	179.0°	179.7°
C22	C21	C20	N07	0.5°	0.0°
C21	C22	C23	C06	179.9°	180.0°
C21	C22	C23	C03	179.7°	179.9°
C21	C22	C06	N07	0.5°	0.0°
C21	C22	C06	C05	180.0°	179.9°
C22	C21	C20	H201	179.5°	179.7°
C21	C22	C23	H231	0.2°	0.0°
C20	N07	C06	C22	0.9°	0.0°
C20	N07	C06	S08	178.2°	179.8°
C20	N07	S08	O18	36.1°	1.5°
C20	N07	C06	C05	179.8°	179.9°
C20	N07	S08	C09	85.7°	115.0°
C20	N07	S08	O19	151.5°	131.4°
N07	C20	C21	H211	179.5°	179.9°
O16	N14	C13	C17	168.9°	0.5°
O16	N14	C13	C12	11.1°	180.0°
N14	C13	C17	C12	179.9°	179.5°
N14	C13	C17	C09	179.5°	179.8°
N14	C13	C12	C11	179.8°	180.0°
N14	C13	C17	H171	0.5°	0.5°
N14	C13	C12	H121	0.1°	0.5°
C22	C23	C03	H231	180.0°	179.9°
C23	C22	C06	N07	179.4°	180.0°
C23	C22	C06	C05	0.0°	0.1°
C22	C23	C03	C02	179.8°	180.0°
C22	C23	C03	C04	0.2°	0.1°
C23	C22	C21	H211	0.2°	0.1°
C06	C22	C23	C03	0.4°	0.1°
C22	C06	N07	C05	179.3°	179.9°
C22	C06	N07	S08	179.1°	179.7°
C22	C06	C05	C04	0.4°	0.0°
C06	C22	C21	H211	179.9°	179.9°
C22	C06	C05	H051	179.6°	180.0°
C06	C22	C23	H231	179.7°	180.0°
C13	C17	C09	H171	180.0°	179.2°
C13	C17	C09	S08	179.6°	179.4°
C13	C17	C09	C10	0.9°	0.5°
C17	C13	C12	C11	0.1°	0.5°
C17	C13	C12	H121	179.9°	180.0°
C09	C17	C13	C12	0.5°	0.7°
C17	C09	S08	N07	95.4°	90.0°
C17	C09	S08	O18	26.8°	156.5°
C17	C09	S08	C10	178.7°	179.9°
C17	C09	S08	O19	141.2°	23.6°
C17	C09	C10	C11	1.1°	0.0°
C17	C09	C10	H101	178.9°	179.8°
C23	C03	C02	O01	9.6°	0.1°
C23	C03	C02	C04	180.0°	179.9°
C23	C03	C04	C05	0.2°	0.0°
C23	C03	C04	H041	179.8°	180.0°
C23	C03	C02	O1	64.1°	180.0°
C13	C12	C11	H121	180.0°	179.5°
C13	C12	C11	C10	0.2°	0.1°
C12	C13	C17	H171	179.5°	180.0°
C13	C12	C11	H111	179.8°	180.0°
C06	N07	S08	O18	145.9°	178.8°
C06	N07	S08	C09	92.3°	65.3°
C06	N07	S08	O19	30.5°	48.3°
N07	C06	C05	C04	179.6°	179.9°
C06	N07	C20	H201	179.2°	179.7°
N07	C06	C05	H051	0.4°	0.1°
N07	S08	O18	C09	118.2°	114.1°
N07	S08	O18	O19	121.6°	123.0°
S08	N07	C06	C05	1.6°	0.2°
N07	S08	C09	O19	123.4°	113.6°
N07	S08	C09	C10	83.3°	90.0°
S08	N07	C20	H201	1.0°	0.0°
O18	S08	C09	O19	114.4°	132.9°
O18	S08	C09	C10	154.5°	23.6°
C06	C05	C04	C03	0.5°	0.0°
C06	C05	C04	H051	180.0°	180.0°
C06	C05	C04	H041	179.5°	180.0°
O01	C02	C03	O1	73.7°	179.9°
O01	C02	C03	C04	170.3°	180.0°
O01	C02	O1	C2	90.0°	5.0°
S08	C09	C10	C11	179.8°	179.9°
S08	C09	C10	H101	0.3°	0.3°
S08	C09	C17	H171	0.4°	0.2°
O19	S08	C09	C10	40.1°	156.5°
C09	C10	C11	C12	0.7°	0.2°
C09	C10	C11	H101	180.0°	179.8°
C10	C09	C17	H171	179.1°	179.7°
C09	C10	C11	H111	179.3°	179.7°
C12	C11	C10	H111	180.0°	179.9°
C12	C11	C10	H101	179.3°	180.0°
C02	C03	C04	C05	179.8°	179.9°
C02	C03	C04	H041	0.2°	0.1°
C02	C03	C23	H231	0.2°	0.1°
C03	C02	O1	C2	90.0°	175.1°
C03	C04	C05	H041	180.0°	180.0°
C03	C04	C05	H051	179.5°	180.0°
C04	C03	C23	H231	179.8°	180.0°
C04	C03	C02	O1	116.0°	0.1°
C10	C11	C12	H121	179.8°	179.5°
H101	C10	C11	H111	0.7°	0.1°
H201	C20	C21	H211	0.5°	0.4°
H041	C04	C05	H051	0.5°	0.0°
H111	C11	C12	H121	0.2°	0.5°
C02	O1	C2	C3	90.0°	102.9°
C02	O1	C2	C7	90.0°	76.8°
O1	C2	C3	C7	90.0°	179.7°
O1	C2	C3	N1	90.0°	180.0°
O1	C2	C7	C6	90.0°	179.8°
O1	C2	C3	H2	90.0°	0.1°
O1	C2	C7	H4	90.0°	0.3°
C2	C3	N1	H2	90.0°	179.9°
C2	C3	N1	C5	90.0°	0.1°
C3	C2	C7	C6	90.0°	0.5°
C3	C2	C7	H4	90.0°	180.0°
C3	N1	C5	C6	90.0°	0.0°
N1	C3	C2	C7	90.0°	0.3°
C3	N1	C5	H3	90.0°	180.0°
N1	C5	C6	H3	90.0°	180.0°
N1	C5	C6	C7	90.0°	0.2°
N1	C5	C6	CL1	90.0°	180.0°
C5	N1	C3	H2	90.0°	180.0°
C5	C6	C7	CL1	90.0°	179.8°
C5	C6	C7	C2	90.0°	0.5°
C5	C6	C7	H4	90.0°	180.0°
C6	C7	C2	H4	90.0°	179.5°
C7	C6	C5	H3	90.0°	179.8°
C2	C7	C6	CL1	90.0°	179.7°
C7	C2	C3	H2	90.0°	179.7°
CL1	C6	C5	H3	90.0°	0.0°
CL1	C6	C7	H4	90.0°	0.3°

Release date:	2021-09-29
Definition date:	2021-07-08
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	7RC1