A1H6T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	CL	sing	1.74Å	1.73Å
C	C1	sing	1.41Å	1.41Å	Aromatic
C1	C2	doub	1.36Å	1.34Å	Aromatic
C3	C	doub	1.35Å	1.37Å	Aromatic
C4	C3	sing	1.51Å	1.51Å
C5	C4	sing	1.51Å	1.50Å
C5	N	sing	1.34Å	1.37Å	Aromatic
N	N1	doub	1.29Å	1.31Å	Aromatic
C6	C5	doub	1.35Å	1.36Å	Aromatic
N2	C6	sing	1.36Å	1.35Å	Aromatic
N1	N2	sing	1.29Å	1.35Å	Aromatic
C7	N2	sing	1.40Å	1.43Å
C7	C8	doub	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C12	C7	sing	1.39Å	1.40Å	Aromatic
O	C4	sing	1.43Å	1.39Å
N3	C3	sing	1.37Å	1.41Å	Aromatic
N3	C13	sing	1.38Å	1.40Å	Aromatic
C2	C13	sing	1.41Å	1.42Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C14	N4	sing	1.33Å	1.38Å	Aromatic
N4	C15	doub	1.31Å	1.32Å	Aromatic
C15	N3	sing	1.35Å	1.37Å	Aromatic
C4	H	sing	1.09Å	1.10Å
C6	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
O	H9	sing	0.97Å	0.95Å
C12	H8	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C	C1	116.1°	119.7°
CL	C	C3	122.0°	119.7°
C	C1	C2	120.0°	119.8°
C1	C	C3	121.8°	120.6°
C	C1	H1	120.0°	120.1°
C1	C2	C13	120.5°	119.2°
C1	C2	H2	119.7°	120.4°
C2	C1	H1	120.0°	120.1°
C	C3	C4	123.7°	119.7°
C	C3	N3	117.8°	120.5°
C3	C4	C5	115.9°	109.4°
C3	C4	O	111.7°	109.5°
C4	C3	N3	118.3°	119.7°
C3	C4	H	106.6°	109.5°
C4	C5	N	123.0°	126.7°
C4	C5	C6	128.7°	126.8°
C5	C4	O	107.5°	109.5°
C5	C4	H	106.7°	109.4°
C5	N	N1	109.0°	109.1°
N	C5	C6	108.3°	106.5°
N	N1	N2	107.0°	110.3°
C5	C6	N2	105.1°	106.1°
C5	C6	H3	127.4°	127.0°
C6	N2	N1	110.6°	108.1°
C6	N2	C7	128.7°	125.9°
N2	C6	H3	127.5°	127.0°
N1	N2	C7	120.6°	126.0°
N2	C7	C8	120.0°	120.0°
N2	C7	C12	119.6°	120.1°
C7	C8	C9	119.6°	119.9°
C8	C7	C12	120.1°	119.9°
C7	C8	H4	120.2°	120.0°
C8	C9	C10	120.5°	120.1°
C9	C8	H4	120.2°	120.0°
C8	C9	H5	119.8°	120.0°
C9	C10	C11	119.9°	120.1°
C9	C10	H6	120.1°	120.0°
C10	C9	H5	119.8°	119.9°
C10	C11	C12	120.3°	120.1°
C11	C10	H6	120.0°	119.9°
C10	C11	H7	119.8°	119.9°
C11	C12	C7	119.5°	119.9°
C11	C12	H8	120.3°	120.1°
C12	C11	H7	119.9°	120.0°
C7	C12	H8	120.2°	120.0°
O	C4	H	108.1°	109.5°
C4	O	H9	109.5°	114.0°
C3	N3	C13	121.3°	120.0°
C3	N3	C15	131.9°	133.1°
N3	C13	C2	118.5°	119.9°
N3	C13	C14	104.5°	106.4°
C13	N3	C15	106.8°	107.0°
C2	C13	C14	136.9°	133.7°
C13	C2	H2	119.7°	120.4°
C13	C14	N4	111.3°	107.5°
C13	C14	H10	124.4°	126.2°
C14	N4	C15	105.2°	109.9°
N4	C14	H10	124.4°	126.3°
N4	C15	N3	112.2°	109.4°
N4	C15	H11	123.9°	125.2°
N3	C15	H11	123.9°	125.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C	C1	C3	177.0°	179.8°
CL	C	C1	C2	176.6°	180.0°
CL	C	C3	C4	8.0°	0.1°
CL	C	C3	N3	176.5°	180.0°
CL	C	C1	H1	3.4°	0.1°
C	C1	C2	H1	180.0°	179.8°
C1	C	C3	C4	175.2°	179.9°
C1	C	C3	N3	0.4°	0.1°
C	C1	C2	C13	0.1°	0.1°
C	C1	C2	H2	179.9°	179.9°
C2	C1	C	C3	0.4°	0.2°
C1	C2	C13	N3	0.2°	0.0°
C1	C2	C13	H2	180.0°	180.0°
C1	C2	C13	C14	176.8°	180.0°
C	C3	C4	N3	175.5°	180.0°
C	C3	C4	C5	105.8°	115.0°
C	C3	C4	O	130.7°	125.0°
C	C3	N3	C13	0.0°	0.0°
C	C3	N3	C15	177.2°	179.6°
C	C3	C4	H	12.8°	4.9°
C3	C	C1	H1	179.6°	180.0°
C3	C4	C5	O	125.7°	120.1°
C3	C4	C5	H	118.6°	120.0°
C3	C4	C5	N	21.5°	55.1°
C3	C4	C5	C6	157.6°	125.0°
C3	C4	O	H	117.0°	120.1°
C4	C3	N3	C13	175.8°	180.0°
C4	C3	N3	C15	7.0°	0.3°
C3	C4	O	H9	180.0°	60.0°
C4	C5	N	C6	179.2°	180.0°
C4	C5	N	N1	179.1°	180.0°
C4	C5	C6	N2	178.9°	180.0°
C5	C4	O	H	114.8°	119.9°
C5	C4	C3	N3	78.7°	65.1°
C4	C5	C6	H3	1.1°	0.1°
C5	C4	O	H9	51.8°	60.0°
N	C5	C6	N2	0.3°	0.0°
C5	N	N1	N2	0.1°	0.0°
N	C5	C4	O	104.2°	65.0°
N	C5	C4	H	140.1°	175.0°
N	C5	C6	H3	179.7°	180.0°
N1	N	C5	C6	0.1°	0.0°
N	N1	N2	C6	0.3°	0.0°
N	N1	N2	C7	175.4°	179.9°
C5	C6	N2	H3	180.0°	179.9°
C5	C6	N2	N1	0.4°	0.0°
C5	C6	N2	C7	174.9°	179.9°
C6	C5	C4	O	76.8°	115.0°
C6	C5	C4	H	39.0°	5.0°
C6	N2	N1	C7	175.7°	179.9°
C6	N2	C7	C8	164.5°	180.0°
C6	N2	C7	C12	9.1°	0.1°
N1	N2	C7	C8	20.7°	0.1°
N1	N2	C7	C12	165.7°	179.7°
N1	N2	C6	H3	179.6°	180.0°
N2	C7	C8	C12	173.6°	179.9°
N2	C7	C8	C9	172.8°	180.0°
N2	C7	C12	C11	173.0°	179.9°
C7	N2	C6	H3	5.1°	0.1°
N2	C7	C8	H4	7.2°	0.1°
N2	C7	C12	H8	7.0°	0.1°
C7	C8	C9	H4	180.0°	179.9°
C7	C8	C9	C10	0.4°	0.1°
C8	C7	C12	C11	0.6°	0.2°
C8	C7	C12	H8	179.4°	179.7°
C7	C8	C9	H5	179.6°	180.0°
C8	C9	C10	H5	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.3°
C9	C8	C7	C12	0.7°	0.1°
C8	C9	C10	H6	179.9°	179.9°
C9	C10	C11	H6	180.0°	179.8°
C9	C10	C11	C12	0.2°	0.2°
C10	C9	C8	H4	179.6°	180.0°
C9	C10	C11	H7	179.8°	180.0°
C10	C11	C12	H7	180.0°	179.8°
C10	C11	C12	C7	0.2°	0.0°
C10	C11	C12	H8	179.9°	179.9°
C11	C10	C9	H5	179.9°	179.8°
C11	C12	C7	H8	180.0°	179.9°
C12	C11	C10	H6	179.8°	180.0°
C12	C7	C8	H4	179.3°	179.7°
C7	C12	C11	H7	179.8°	179.8°
O	C4	C3	N3	44.9°	55.0°
C3	N3	C13	C15	177.8°	179.7°
C3	N3	C13	C2	0.3°	0.1°
C3	N3	C13	C14	177.7°	179.9°
C3	N3	C15	N4	177.3°	179.9°
N3	C3	C4	H	162.7°	175.0°
C3	N3	C15	H11	2.7°	0.0°
N3	C13	C2	C14	177.1°	180.0°
N3	C13	C14	N4	0.1°	0.1°
C13	N3	C15	N4	0.2°	0.2°
C13	N3	C15	H11	179.8°	179.7°
N3	C13	C14	H10	179.9°	180.0°
N3	C13	C2	H2	179.8°	180.0°
C2	C13	C14	N4	177.4°	179.9°
C2	C13	N3	C15	178.1°	179.8°
C2	C13	C14	H10	2.6°	0.0°
C13	C2	C1	H1	179.9°	179.9°
C13	C14	N4	H10	180.0°	179.9°
C13	C14	N4	C15	0.1°	0.1°
C14	C13	N3	C15	0.2°	0.2°
C14	C13	C2	H2	3.2°	0.0°
C14	N4	C15	N3	0.2°	0.2°
C14	N4	C15	H11	179.9°	179.8°
N4	C15	N3	H11	180.0°	180.0°
C15	N4	C14	H10	180.0°	179.8°
H	C4	O	H9	63.0°	180.0°
H4	C8	C9	H5	0.4°	0.1°
H6	C10	C11	H7	0.2°	0.2°
H6	C10	C9	H5	0.1°	0.0°
H2	C2	C1	H1	0.1°	0.0°
H8	C12	C11	H7	0.1°	0.3°

Release date:	2025-03-05
Definition date:	2024-03-26
Last modified:	2025-02-28
Release status:	REL
Processing site:	PDBE
Derived from:	9ESB