A1ITO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C7	doub	1.21Å	1.22Å
C7	C8	sing	1.51Å	1.49Å
C7	C2	sing	1.47Å	1.46Å
C8	C9	sing	1.53Å	1.53Å
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.40Å	1.39Å	Aromatic
C9	C3	sing	1.51Å	1.51Å
C9	C10	sing	1.51Å	1.52Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
O1	C10	doub	1.21Å	1.22Å
C10	N1	sing	1.35Å	1.34Å
C5	C4	sing	1.38Å	1.39Å	Aromatic
N1	C11	sing	1.40Å	1.40Å
C12	C11	doub	1.39Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C11	C16	sing	1.39Å	1.39Å	Aromatic
CL1	C13	sing	1.74Å	1.73Å
C13	C14	doub	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
N1	H8	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C15	H11	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C9	H7	sing	1.09Å	1.10Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C7	C8	126.3°	126.0°
O2	C7	C2	125.9°	126.0°
C8	C7	C2	107.7°	108.1°
C7	C8	C9	104.9°	105.4°
C7	C8	H5	110.6°	110.3°
C7	C8	H6	110.6°	110.3°
C7	C2	C1	128.5°	130.0°
C7	C2	C3	110.2°	110.7°
C8	C9	C3	104.6°	106.3°
C8	C9	C10	108.8°	110.1°
C9	C8	H5	110.6°	110.3°
C9	C8	H6	110.6°	110.3°
C8	C9	H7	111.3°	110.1°
C2	C1	C6	117.5°	120.1°
C1	C2	C3	121.4°	119.3°
C2	C1	H1	121.2°	119.9°
C1	C6	C5	121.5°	120.2°
C1	C6	H4	119.3°	119.9°
C6	C1	H1	121.3°	120.0°
C2	C3	C9	109.4°	109.6°
C2	C3	C4	120.7°	119.9°
C3	C9	C10	109.0°	110.1°
C9	C3	C4	129.9°	130.5°
C3	C9	H7	111.6°	110.1°
C9	C10	O1	120.6°	120.0°
C9	C10	N1	116.9°	120.0°
C10	C9	H7	111.4°	110.1°
C6	C5	C4	120.8°	120.2°
C6	C5	H3	119.6°	119.9°
C5	C6	H4	119.3°	119.9°
C3	C4	C5	118.1°	120.3°
C3	C4	H2	121.0°	119.8°
O1	C10	N1	122.4°	120.0°
C10	N1	C11	123.3°	120.0°
C10	N1	H8	118.4°	120.0°
C5	C4	H2	121.0°	119.9°
C4	C5	H3	119.6°	119.9°
N1	C11	C12	118.4°	120.1°
N1	C11	C16	120.3°	120.0°
C11	N1	H8	118.4°	120.0°
C11	C12	C13	117.5°	119.9°
C12	C11	C16	121.0°	119.9°
C11	C12	H9	121.3°	120.0°
C12	C13	CL1	117.0°	120.0°
C12	C13	C14	123.0°	120.0°
C13	C12	H9	121.2°	120.1°
C11	C16	C15	119.7°	119.9°
C11	C16	H12	120.2°	120.0°
CL1	C13	C14	120.0°	120.0°
C13	C14	C15	118.7°	120.1°
C13	C14	H10	120.6°	119.9°
C16	C15	C14	120.0°	120.1°
C16	C15	H11	120.0°	120.0°
C15	C16	H12	120.2°	120.0°
C14	C15	H11	120.0°	119.9°
C15	C14	H10	120.7°	119.9°
H5	C8	H6	109.5°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C7	C8	C2	176.3°	180.0°
O2	C7	C8	C9	166.4°	180.0°
O2	C7	C2	C1	6.7°	0.2°
O2	C7	C2	C3	172.9°	180.0°
O2	C7	C8	H5	74.4°	61.0°
O2	C7	C8	H6	47.1°	61.0°
C7	C8	C9	H5	119.3°	119.0°
C7	C8	C9	H6	119.3°	119.0°
C8	C7	C2	C1	169.7°	179.8°
C8	C7	C2	C3	10.8°	0.0°
C7	C8	C9	C3	17.1°	0.0°
C7	C8	C9	C10	99.2°	119.2°
C7	C8	H5	H6	122.1°	122.0°
C7	C8	C9	H7	137.8°	119.2°
C2	C7	C8	C9	17.3°	0.0°
C7	C2	C1	C3	179.5°	179.8°
C7	C2	C1	C6	178.6°	180.0°
C7	C2	C3	C9	0.6°	0.0°
C7	C2	C3	C4	179.2°	179.7°
C2	C7	C8	H5	102.0°	119.0°
C2	C7	C8	H6	136.6°	119.0°
C7	C2	C1	H1	1.5°	0.3°
C8	C9	C3	C2	11.3°	0.0°
C8	C9	C3	C10	116.2°	119.2°
C8	C9	C3	H7	120.4°	119.2°
C8	C9	C10	H7	123.0°	121.6°
C8	C9	C3	C4	170.3°	179.7°
C8	C9	C10	O1	69.7°	118.5°
C8	C9	C10	N1	113.7°	61.5°
C9	C8	H5	H6	122.1°	122.1°
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	C9	179.0°	179.8°
C2	C1	C6	C5	4.2°	0.1°
C1	C2	C3	C4	0.4°	0.5°
C2	C1	C6	H4	175.8°	180.0°
C6	C1	C2	C3	1.9°	0.2°
C1	C6	C5	H4	180.0°	179.9°
C1	C6	C5	C4	4.3°	0.1°
C1	C6	C5	H3	175.7°	179.9°
C2	C3	C9	C4	178.4°	179.7°
C2	C3	C9	C10	104.9°	119.2°
C2	C3	C4	C5	0.4°	0.5°
C2	C3	C4	H2	179.6°	179.7°
C3	C2	C1	H1	178.0°	179.9°
C2	C3	C9	H7	131.7°	119.2°
C3	C9	C10	H7	123.6°	121.6°
C3	C9	C10	O1	43.8°	1.6°
C3	C9	C10	N1	132.8°	178.3°
C9	C3	C4	C5	178.7°	179.9°
C9	C3	C4	H2	1.3°	0.1°
C3	C9	C8	H5	102.1°	119.0°
C3	C9	C8	H6	136.4°	118.9°
C10	C9	C3	C4	73.6°	61.1°
C9	C10	O1	N1	176.4°	180.0°
C9	C10	N1	C11	175.7°	174.8°
C9	C10	N1	H8	4.3°	5.0°
C10	C9	C8	H5	141.5°	121.8°
C10	C9	C8	H6	20.1°	0.2°
C6	C5	C4	C3	1.8°	0.2°
C6	C5	C4	H3	180.0°	180.0°
C6	C5	C4	H2	178.2°	180.0°
C5	C6	C1	H1	175.7°	179.7°
C3	C4	C5	H2	180.0°	179.8°
C3	C4	C5	H3	178.2°	179.8°
C4	C3	C9	H7	49.9°	60.4°
O1	C10	N1	C11	7.7°	5.3°
O1	C10	N1	H8	172.3°	175.0°
O1	C10	C9	H7	167.3°	119.9°
C10	N1	C11	H8	180.0°	179.7°
C10	N1	C11	C12	126.6°	146.7°
C10	N1	C11	C16	47.1°	33.3°
N1	C10	C9	H7	9.3°	60.1°
C4	C5	C6	H4	175.7°	180.0°
N1	C11	C12	C16	173.7°	180.0°
N1	C11	C12	C13	178.1°	180.0°
N1	C11	C16	C15	176.4°	179.9°
N1	C11	C12	H9	1.8°	0.1°
N1	C11	C16	H12	3.6°	0.0°
C11	C12	C13	H9	180.0°	180.0°
C11	C12	C13	CL1	177.8°	179.7°
C11	C12	C13	C14	3.8°	0.0°
C12	C11	C16	C15	2.9°	0.0°
C12	C11	N1	H8	53.4°	33.5°
C12	C11	C16	H12	177.1°	179.9°
C13	C12	C11	C16	4.5°	0.0°
C12	C13	CL1	C14	178.5°	179.7°
C12	C13	C14	C15	1.3°	0.0°
C12	C13	C14	H10	178.7°	180.0°
C11	C16	C15	H12	180.0°	179.9°
C11	C16	C15	C14	0.3°	0.1°
C16	C11	N1	H8	132.9°	146.5°
C11	C16	C15	H11	179.7°	180.0°
C16	C11	C12	H9	175.5°	180.0°
CL1	C13	C14	C15	179.7°	179.7°
CL1	C13	C12	H9	2.2°	0.3°
CL1	C13	C14	H10	0.3°	0.2°
C13	C14	C15	C16	0.5°	0.1°
C13	C14	C15	H10	180.0°	179.9°
C13	C14	C15	H11	179.6°	180.0°
C14	C13	C12	H9	176.2°	180.0°
C16	C15	C14	H11	180.0°	180.0°
C16	C15	C14	H10	179.6°	180.0°
C14	C15	C16	H12	179.7°	180.0°
H2	C4	C5	H3	1.8°	0.0°
H3	C5	C6	H4	4.3°	0.0°
H4	C6	C1	H1	4.2°	0.3°
H5	C8	C9	H7	18.5°	0.3°
H6	C8	C9	H7	103.0°	121.8°
H11	C15	C14	H10	0.4°	0.0°
H11	C15	C16	H12	0.3°	0.1°

Release date:	2024-11-27
Definition date:	2024-11-08
Last modified:	2024-11-22
Release status:	REL
Processing site:	PDBE
Derived from:	9HBQ