1HI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	N14	sing	1.47Å	1.48Å
C15	C10	sing	1.53Å	1.56Å
N14	C13	sing	1.47Å	1.51Å
C4	C6	doub	1.38Å	1.40Å	Aromatic
C4	C2	sing	1.39Å	1.44Å	Aromatic
O9	C2	sing	1.35Å	1.33Å	Aromatic
O9	C8	sing	1.34Å	1.32Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
C2	C1	doub	1.40Å	1.36Å	Aromatic
C8	C10	sing	1.51Å	1.56Å
C8	N7	doub	1.30Å	1.30Å	Aromatic
C13	C12	sing	1.53Å	1.54Å
C10	C11	sing	1.53Å	1.50Å
C5	C3	doub	1.38Å	1.40Å	Aromatic
C1	N7	sing	1.36Å	1.42Å	Aromatic
C1	C3	sing	1.40Å	1.45Å	Aromatic
C11	C12	sing	1.53Å	1.49Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.08Å	1.08Å
N14	H14	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N14	C15	C10	113.1°	109.5°
C15	N14	C13	112.6°	111.2°
N14	C15	H7	108.6°	109.5°
N14	C15	H8	108.6°	109.4°
C15	N14	H14	108.7°	111.0°
C15	C10	C8	110.0°	109.5°
C15	C10	C11	112.9°	109.3°
C15	C10	H4	108.2°	109.5°
C10	C15	H7	108.5°	109.5°
C10	C15	H8	108.6°	109.5°
N14	C13	C12	110.4°	109.5°
N14	C13	H5	109.2°	109.5°
N14	C13	H6	109.2°	109.4°
C13	N14	H14	108.7°	111.0°
C6	C4	C2	120.0°	119.9°
C4	C6	C5	120.4°	120.5°
C6	C4	H1	120.0°	120.1°
C4	C6	H3	119.8°	119.8°
C4	C2	O9	133.3°	134.0°
C4	C2	C1	119.7°	119.8°
C2	C4	H1	120.0°	120.0°
C2	O9	C8	110.4°	108.2°
O9	C2	C1	106.9°	106.2°
O9	C8	C10	126.1°	124.9°
O9	C8	N7	109.6°	110.2°
C6	C5	C3	119.9°	120.4°
C6	C5	H2	120.1°	119.8°
C5	C6	H3	119.8°	119.7°
C2	C1	N7	105.8°	106.5°
C2	C1	C3	120.2°	119.7°
C10	C8	N7	124.3°	124.9°
C8	C10	C11	108.5°	109.5°
C8	C10	H4	108.2°	109.5°
C8	N7	C1	107.3°	108.8°
C13	C12	C11	112.7°	109.3°
C12	C13	H5	109.3°	109.5°
C12	C13	H6	109.2°	109.5°
C13	C12	H11	108.7°	109.5°
C13	C12	H12	108.7°	109.5°
C10	C11	C12	113.5°	109.2°
C11	C10	H4	109.0°	109.5°
C10	C11	H9	108.5°	109.6°
C10	C11	H10	108.5°	109.5°
C5	C3	C1	119.8°	119.7°
C3	C5	H2	120.1°	119.8°
C5	C3	H13	120.1°	120.2°
N7	C1	C3	134.0°	133.8°
C1	C3	H13	120.1°	120.1°
C12	C11	H9	108.5°	109.5°
C12	C11	H10	108.5°	109.5°
C11	C12	H11	108.7°	109.5°
C11	C12	H12	108.6°	109.5°
H5	C13	H6	109.5°	109.4°
H7	C15	H8	109.5°	109.5°
H9	C11	H10	109.5°	109.6°
H11	C12	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N14	C15	C10	H7	120.6°	120.0°
N14	C15	C10	H8	120.5°	120.0°
C15	N14	C13	H14	120.5°	124.1°
N14	C15	C10	C8	164.0°	179.2°
C15	N14	C13	C12	58.8°	61.7°
N14	C15	C10	C11	42.7°	59.2°
N14	C15	C10	H4	78.0°	60.8°
C15	N14	C13	H5	179.0°	178.2°
C15	N14	C13	H6	61.3°	58.3°
N14	C15	H7	H8	118.3°	120.0°
C10	C15	N14	C13	12.0°	61.7°
C15	C10	C8	O9	31.7°	59.8°
C15	C10	C8	C11	123.9°	119.8°
C15	C10	C8	H4	118.0°	120.1°
C15	C10	C8	N7	148.5°	120.2°
C15	C10	C11	H4	120.2°	120.0°
C15	C10	C11	C12	50.8°	57.6°
C10	C15	H7	H8	118.3°	120.0°
C15	C10	C11	H9	171.4°	177.5°
C15	C10	C11	H10	69.8°	62.3°
C10	C15	N14	H14	108.5°	174.2°
N14	C13	C12	H5	120.1°	120.0°
N14	C13	C12	H6	120.1°	120.0°
N14	C13	C12	C11	50.6°	59.1°
N14	C13	H5	H6	119.6°	119.9°
C13	N14	C15	H7	108.6°	58.3°
C13	N14	C15	H8	132.5°	178.3°
N14	C13	C12	H11	69.9°	179.1°
N14	C13	C12	H12	171.0°	60.8°
C6	C4	C2	H1	180.0°	179.8°
C6	C4	C2	O9	179.9°	180.0°
C4	C6	C5	H3	180.0°	179.9°
C6	C4	C2	C1	0.0°	0.1°
C4	C6	C5	C3	0.0°	0.0°
C4	C6	C5	H2	180.0°	179.9°
C4	C2	O9	C1	180.0°	179.9°
C4	C2	O9	C8	179.9°	179.9°
C2	C4	C6	C5	0.1°	0.1°
C4	C2	C1	N7	180.0°	179.9°
C4	C2	C1	C3	0.2°	0.0°
C2	C4	C6	H3	179.9°	180.0°
C2	O9	C8	C10	179.9°	180.0°
C2	O9	C8	N7	0.1°	0.0°
O9	C2	C1	N7	0.0°	0.0°
O9	C2	C1	C3	179.9°	179.9°
O9	C2	C4	H1	0.1°	0.2°
C8	O9	C2	C1	0.1°	0.0°
O9	C8	C10	N7	179.8°	180.0°
O9	C8	C10	C11	92.2°	60.0°
O9	C8	N7	C1	0.1°	0.0°
O9	C8	C10	H4	149.7°	179.9°
C6	C5	C3	H2	180.0°	179.9°
C6	C5	C3	C1	0.2°	0.1°
C5	C6	C4	H1	179.8°	179.7°
C6	C5	C3	H13	179.8°	180.0°
C2	C1	N7	C8	0.1°	0.0°
C2	C1	C3	C5	0.3°	0.1°
C2	C1	N7	C3	179.8°	179.9°
C1	C2	C4	H1	179.9°	179.7°
C2	C1	C3	H13	179.7°	180.0°
C8	C10	C11	H4	117.6°	120.1°
C10	C8	N7	C1	179.9°	180.0°
C8	C10	C11	C12	173.0°	177.6°
C8	C10	C15	H7	75.4°	59.1°
C8	C10	C15	H8	43.5°	60.9°
C8	C10	C11	H9	66.4°	62.5°
C8	C10	C11	H10	52.4°	57.7°
N7	C8	C10	C11	87.6°	120.0°
C8	N7	C1	C3	179.8°	179.9°
N7	C8	C10	H4	30.5°	0.1°
C13	C12	C11	C10	4.0°	57.6°
C13	C12	C11	H11	120.5°	120.0°
C13	C12	C11	H12	120.5°	120.0°
C12	C13	H5	H6	119.6°	120.0°
C13	C12	C11	H9	124.6°	177.6°
C13	C12	C11	H10	116.6°	62.3°
C13	C12	H11	H12	118.5°	120.1°
C12	C13	N14	H14	61.7°	174.2°
C10	C11	C12	H9	120.6°	119.9°
C10	C11	C12	H10	120.6°	119.9°
C11	C10	C15	H7	163.3°	60.8°
C11	C10	C15	H8	77.8°	179.2°
C10	C11	H9	H10	118.2°	120.2°
C10	C11	C12	H11	124.5°	177.6°
C10	C11	C12	H12	116.5°	62.3°
C5	C3	C1	N7	179.9°	180.0°
C5	C3	C1	H13	180.0°	179.9°
C3	C5	C6	H3	180.0°	180.0°
N7	C1	C3	H13	0.1°	0.1°
C1	C3	C5	H2	179.8°	180.0°
C12	C11	C10	H4	69.4°	62.4°
C11	C12	C13	H5	170.7°	179.2°
C11	C12	C13	H6	69.6°	60.8°
C12	C11	H9	H10	118.2°	120.1°
C11	C12	H11	H12	118.5°	120.1°
H1	C4	C6	H3	0.2°	0.2°
H2	C5	C6	H3	0.0°	0.0°
H2	C5	C3	H13	0.2°	0.1°
H4	C10	C15	H7	42.6°	179.2°
H4	C10	C15	H8	161.5°	59.2°
H4	C10	C11	H9	51.2°	57.5°
H4	C10	C11	H10	170.0°	177.8°
H5	C13	C12	H11	50.2°	60.9°
H5	C13	C12	H12	68.8°	59.2°
H5	C13	N14	H14	58.5°	54.1°
H6	C13	C12	H11	169.9°	59.1°
H6	C13	C12	H12	50.9°	179.2°
H6	C13	N14	H14	178.2°	65.8°
H7	C15	N14	H14	130.9°	65.8°
H8	C15	N14	H14	12.0°	54.2°
H9	C11	C12	H11	114.9°	62.5°
H9	C11	C12	H12	4.1°	57.6°
H10	C11	C12	H11	3.9°	57.7°
H10	C11	C12	H12	122.9°	177.8°

Release date:	2023-10-18
Definition date:	2022-10-13
Last modified:	2023-10-13
Release status:	REL
Processing site:	PDBC
Derived from:	8H43