IQ8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C11	doub	1.21Å	1.23Å
C11	C20	sing	1.51Å	1.54Å
C11	N10	sing	1.35Å	1.42Å
N10	C9	sing	1.46Å	1.50Å
C9	C8	sing	1.53Å	1.54Å
S16	C15	sing	1.82Å	1.79Å
S16	C17	sing	1.77Å	1.71Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C1	C6	sing	1.40Å	1.38Å	Aromatic
C15	C19	sing	1.54Å	1.49Å
O14	C13	doub	1.22Å	1.22Å
C8	N7	sing	1.46Å	1.49Å
C13	C3	sing	1.48Å	1.50Å
C13	N7	sing	1.35Å	1.37Å
C3	C4	doub	1.40Å	1.39Å	Aromatic
C17	C6	sing	1.48Å	1.51Å
C17	N18	doub	1.28Å	1.26Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C19	N18	sing	1.45Å	1.47Å
C5	C4	sing	1.38Å	1.42Å	Aromatic
C20	H1	sing	1.09Å	1.10Å
C20	H2	sing	1.09Å	1.10Å
C20	H3	sing	1.09Å	1.10Å
N7	H4	sing	0.97Å	1.00Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
N10	H9	sing	0.97Å	1.00Å
C2	H10	sing	1.08Å	1.08Å
C4	H11	sing	1.08Å	1.08Å
C5	H12	sing	1.08Å	1.08Å
C1	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C19	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C11	C20	119.7°	120.0°
O12	C11	N10	124.1°	120.0°
C20	C11	N10	116.2°	120.0°
C11	C20	H1	109.5°	109.4°
C11	C20	H2	109.5°	109.5°
C11	C20	H3	109.5°	109.5°
C11	N10	C9	119.0°	120.0°
C11	N10	H9	120.5°	120.0°
N10	C9	C8	113.8°	109.5°
N10	C9	H7	108.4°	109.5°
N10	C9	H8	108.4°	109.4°
C9	N10	H9	120.5°	120.0°
C9	C8	N7	109.2°	109.5°
C9	C8	H5	109.5°	109.5°
C9	C8	H6	109.5°	109.5°
C8	C9	H7	108.4°	109.4°
C8	C9	H8	108.4°	109.5°
C15	S16	C17	93.3°	95.6°
S16	C15	C19	106.0°	103.3°
S16	C15	H15	110.3°	110.7°
S16	C15	H17	110.3°	110.6°
S16	C17	C6	124.0°	125.0°
S16	C17	N18	114.5°	110.0°
C1	C2	C3	121.3°	120.0°
C2	C1	C6	119.7°	120.0°
C1	C2	H10	119.3°	120.0°
C2	C1	H13	120.1°	120.0°
C2	C3	C13	117.9°	120.0°
C2	C3	C4	119.6°	119.9°
C3	C2	H10	119.4°	120.0°
C1	C6	C17	120.4°	120.0°
C1	C6	C5	119.6°	120.0°
C6	C1	H13	120.1°	119.9°
C15	C19	N18	109.6°	111.2°
C15	C19	H14	109.4°	109.1°
C19	C15	H15	110.4°	111.0°
C15	C19	H16	109.4°	109.1°
C19	C15	H17	110.3°	110.4°
O14	C13	C3	120.3°	120.0°
O14	C13	N7	121.9°	120.0°
C8	N7	C13	113.8°	120.0°
C8	N7	H4	123.1°	120.0°
N7	C8	H5	109.5°	109.5°
N7	C8	H6	109.5°	109.5°
C3	C13	N7	117.8°	120.0°
C13	C3	C4	122.5°	120.0°
C13	N7	H4	123.1°	120.0°
C3	C4	C5	118.3°	120.0°
C3	C4	H11	120.8°	120.0°
C6	C17	N18	120.2°	125.0°
C17	C6	C5	119.5°	120.0°
C17	N18	C19	116.0°	119.9°
C6	C5	C4	121.4°	120.0°
C6	C5	H12	119.3°	120.0°
N18	C19	H14	109.5°	109.1°
N18	C19	H16	109.5°	109.2°
C5	C4	H11	120.8°	120.0°
C4	C5	H12	119.3°	120.0°
H1	C20	H2	109.5°	109.5°
H1	C20	H3	109.5°	109.5°
H2	C20	H3	109.5°	109.5°
H5	C8	H6	109.5°	109.4°
H7	C9	H8	109.5°	109.5°
H14	C19	H16	109.4°	109.1°
H15	C15	H17	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C11	C20	N10	178.3°	180.0°
O12	C11	N10	C9	8.3°	0.0°
O12	C11	C20	H1	0.0°	180.0°
O12	C11	C20	H2	120.0°	60.0°
O12	C11	C20	H3	120.0°	60.1°
O12	C11	N10	H9	171.7°	179.9°
C20	C11	N10	C9	169.9°	180.0°
C11	C20	H1	H2	120.0°	120.0°
C11	C20	H1	H3	120.0°	120.0°
C11	C20	H2	H3	120.0°	120.0°
C20	C11	N10	H9	10.1°	0.0°
C11	N10	C9	H9	180.0°	179.9°
C11	N10	C9	C8	125.7°	180.0°
N10	C11	C20	H1	178.3°	0.0°
N10	C11	C20	H2	61.7°	120.0°
N10	C11	C20	H3	58.3°	120.0°
C11	N10	C9	H7	113.7°	60.0°
C11	N10	C9	H8	5.0°	60.0°
N10	C9	C8	H7	120.6°	120.1°
N10	C9	C8	H8	120.6°	120.0°
N10	C9	C8	N7	74.2°	180.0°
N10	C9	C8	H5	45.7°	59.9°
N10	C9	C8	H6	165.9°	60.0°
N10	C9	H7	H8	118.0°	120.0°
C9	C8	N7	H5	119.9°	120.0°
C9	C8	N7	H6	119.9°	120.0°
C9	C8	N7	C13	92.5°	180.0°
C9	C8	N7	H4	87.6°	0.0°
C9	C8	H5	H6	120.1°	120.0°
C8	C9	H7	H8	118.0°	120.0°
C8	C9	N10	H9	54.4°	0.1°
S16	C15	C19	H15	119.4°	118.6°
S16	C15	C19	H17	119.5°	118.3°
C15	S16	C17	C6	167.9°	180.0°
C15	S16	C17	N18	1.4°	0.3°
S16	C15	C19	N18	7.0°	0.3°
S16	C15	C19	H14	113.0°	120.7°
S16	C15	H15	H17	121.6°	123.0°
S16	C15	C19	H16	127.1°	120.2°
S16	C17	C6	C1	28.7°	179.4°
C17	S16	C15	C19	3.6°	0.3°
S16	C17	C6	N18	165.7°	179.6°
S16	C17	C6	C5	143.8°	0.4°
S16	C17	N18	C19	6.3°	0.2°
C17	S16	C15	H15	123.0°	118.5°
C17	S16	C15	H17	115.9°	118.5°
C1	C2	C3	H10	180.0°	179.9°
C2	C1	C6	H13	180.0°	179.9°
C1	C2	C3	C13	179.0°	180.0°
C1	C2	C3	C4	0.4°	0.3°
C2	C1	C6	C17	174.7°	180.0°
C2	C1	C6	C5	2.1°	0.2°
C3	C2	C1	C6	0.8°	0.1°
C2	C3	C13	O14	44.0°	179.7°
C2	C3	C13	C4	178.6°	179.7°
C2	C3	C13	N7	134.5°	0.3°
C2	C3	C4	C5	0.1°	0.3°
C2	C3	C4	H11	179.9°	179.7°
C3	C2	C1	H13	179.2°	180.0°
C1	C6	C17	C5	172.5°	179.8°
C1	C6	C17	N18	165.5°	0.2°
C1	C6	C5	C4	2.4°	0.2°
C6	C1	C2	H10	179.2°	180.0°
C1	C6	C5	H12	177.6°	179.8°
C15	C19	N18	C17	8.9°	0.0°
C15	C19	N18	H14	120.0°	120.4°
C15	C19	N18	H16	120.0°	120.4°
C15	C19	H14	H16	119.9°	119.1°
C19	C15	H15	H17	121.6°	122.9°
O14	C13	N7	C8	6.6°	0.0°
O14	C13	C3	N7	178.4°	180.0°
O14	C13	C3	C4	137.5°	0.0°
O14	C13	N7	H4	173.4°	180.0°
C8	N7	C13	C3	171.9°	180.0°
C8	N7	C13	H4	180.0°	180.0°
N7	C8	H5	H6	120.1°	120.0°
N7	C8	C9	H7	165.2°	60.0°
N7	C8	C9	H8	46.5°	60.0°
C13	C3	C4	C5	178.7°	180.0°
C3	C13	N7	H4	8.2°	0.0°
C13	C3	C2	H10	1.0°	0.1°
C13	C3	C4	H11	1.3°	0.0°
N7	C13	C3	C4	44.1°	180.0°
C13	N7	C8	H5	147.6°	60.0°
C13	N7	C8	H6	27.5°	60.0°
C3	C4	C5	C6	1.2°	0.0°
C3	C4	C5	H11	180.0°	179.9°
C4	C3	C2	H10	179.6°	179.8°
C3	C4	C5	H12	178.7°	180.0°
C6	C17	N18	C19	173.3°	179.9°
C17	C6	C5	C4	175.0°	180.0°
C17	C6	C5	H12	5.0°	0.0°
C17	C6	C1	H13	5.3°	0.1°
N18	C17	C6	C5	21.9°	180.0°
C17	N18	C19	H14	111.1°	120.4°
C17	N18	C19	H16	129.0°	120.4°
C6	C5	C4	H12	180.0°	180.0°
C6	C5	C4	H11	178.7°	179.9°
C5	C6	C1	H13	177.8°	179.8°
N18	C19	H14	H16	120.0°	119.2°
N18	C19	C15	H15	126.5°	118.4°
N18	C19	C15	H17	112.4°	118.6°
H1	C20	H2	H3	120.0°	120.0°
H4	N7	C8	H5	32.4°	120.1°
H4	N7	C8	H6	152.5°	120.0°
H5	C8	C9	H7	74.9°	180.0°
H5	C8	C9	H8	166.4°	60.0°
H6	C8	C9	H7	45.2°	60.0°
H6	C8	C9	H8	73.5°	180.0°
H7	C9	N10	H9	66.3°	119.9°
H8	C9	N10	H9	175.0°	120.0°
H10	C2	C1	H13	0.8°	0.0°
H11	C4	C5	H12	1.3°	0.1°
H14	C19	C15	H15	6.5°	2.1°
H14	C19	C15	H17	127.5°	121.0°
H15	C15	C19	H16	113.5°	121.2°
H16	C19	C15	H17	7.6°	1.9°

Release date:	2023-09-27
Definition date:	2022-07-08
Last modified:	2023-09-22
Release status:	REL
Processing site:	PDBJ
Derived from:	7Y99