A1ENS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C9	sing	1.74Å	1.73Å
C9	C8	doub	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C8	C7	sing	1.38Å	1.36Å	Aromatic
C10	N2	doub	1.32Å	1.34Å	Aromatic
CL2	C11	sing	1.74Å	1.73Å
C7	C6	doub	1.39Å	1.38Å	Aromatic
N2	C6	sing	1.32Å	1.31Å	Aromatic
C6	O2	sing	1.36Å	1.37Å
O2	C5	sing	1.36Å	1.40Å
C11	C5	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.39Å	1.38Å	Aromatic
C12	C2	doub	1.39Å	1.39Å	Aromatic
O1	C1	doub	1.22Å	1.23Å
C4	C3	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C2	N1	sing	1.40Å	1.41Å
C1	N1	sing	1.35Å	1.35Å
C1	C13	sing	1.48Å	1.50Å
N3	C13	doub	1.33Å	1.34Å	Aromatic
N3	C17	sing	1.31Å	1.34Å	Aromatic
C13	C14	sing	1.39Å	1.38Å	Aromatic
C17	C16	doub	1.39Å	1.37Å	Aromatic
C14	C15	doub	1.39Å	1.38Å	Aromatic
C16	C15	sing	1.39Å	1.37Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C9	C8	120.7°	120.4°
CL1	C9	C10	119.9°	120.4°
C8	C9	C10	119.4°	119.2°
C9	C8	C7	118.9°	118.5°
C9	C8	H10	120.6°	120.7°
C9	C10	N2	122.0°	120.8°
C9	C10	H1	119.0°	119.6°
C8	C7	C6	117.9°	119.1°
C8	C7	H9	121.1°	120.5°
C7	C8	H10	120.6°	120.7°
C10	N2	C6	117.0°	121.7°
N2	C10	H1	119.0°	119.6°
CL2	C11	C5	119.7°	120.0°
CL2	C11	C12	119.0°	120.0°
C7	C6	N2	124.8°	120.6°
C7	C6	O2	115.9°	119.7°
C6	C7	H9	121.0°	120.4°
N2	C6	O2	119.3°	119.7°
C6	O2	C5	121.8°	118.0°
O2	C5	C11	121.7°	120.0°
O2	C5	C4	119.0°	120.0°
C5	C11	C12	121.3°	120.0°
C11	C5	C4	119.2°	120.0°
C11	C12	C2	119.2°	120.0°
C11	C12	H2	120.4°	120.0°
C5	C4	C3	120.0°	120.0°
C5	C4	H8	120.0°	120.0°
C12	C2	C3	119.7°	119.9°
C12	C2	N1	122.2°	120.1°
C2	C12	H2	120.4°	120.0°
O1	C1	N1	125.6°	120.0°
O1	C1	C13	120.8°	119.9°
C4	C3	C2	120.5°	120.1°
C4	C3	H7	119.8°	120.0°
C3	C4	H8	120.0°	120.0°
C3	C2	N1	118.1°	120.0°
C2	C3	H7	119.7°	120.0°
C2	N1	C1	129.3°	120.0°
C2	N1	H11	115.4°	120.0°
N1	C1	C13	113.6°	120.0°
C1	N1	H11	115.4°	120.0°
C1	C13	N3	117.0°	119.7°
C1	C13	C14	119.6°	119.7°
C13	N3	C17	116.9°	121.7°
N3	C13	C14	123.3°	120.6°
N3	C17	C16	123.7°	120.9°
N3	C17	H6	118.2°	119.6°
C13	C14	C15	118.5°	119.0°
C13	C14	H3	120.8°	120.5°
C17	C16	C15	118.5°	119.3°
C17	C16	H5	120.8°	120.3°
C16	C17	H6	118.2°	119.5°
C14	C15	C16	119.2°	118.6°
C15	C14	H3	120.8°	120.5°
C14	C15	H4	120.4°	120.7°
C16	C15	H4	120.4°	120.7°
C15	C16	H5	120.8°	120.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C9	C8	C10	180.0°	180.0°
CL1	C9	C8	C7	180.0°	179.4°
CL1	C9	C10	N2	179.8°	180.0°
CL1	C9	C10	H1	0.2°	0.3°
CL1	C9	C8	H10	0.0°	0.2°
C9	C8	C7	H10	180.0°	179.2°
C8	C9	C10	N2	0.1°	0.0°
C9	C8	C7	C6	0.2°	0.8°
C8	C9	C10	H1	179.9°	179.7°
C9	C8	C7	H9	179.8°	179.8°
C10	C9	C8	C7	0.0°	0.5°
C9	C10	N2	H1	180.0°	179.8°
C9	C10	N2	C6	0.4°	0.3°
C10	C9	C8	H10	180.0°	179.8°
C8	C7	C6	H9	180.0°	179.5°
C8	C7	C6	N2	0.5°	0.5°
C8	C7	C6	O2	179.7°	179.5°
C10	N2	C6	C7	0.6°	0.0°
C10	N2	C6	O2	179.7°	180.0°
CL2	C11	C5	O2	1.8°	0.3°
CL2	C11	C5	C12	179.4°	179.6°
CL2	C11	C5	C4	178.9°	179.7°
CL2	C11	C12	C2	179.4°	179.7°
CL2	C11	C12	H2	0.6°	0.4°
C7	C6	N2	O2	179.1°	180.0°
C7	C6	O2	C5	178.3°	175.0°
C6	C7	C8	H10	179.8°	180.0°
N2	C6	O2	C5	2.5°	5.0°
C6	N2	C10	H1	179.6°	180.0°
N2	C6	C7	H9	179.5°	180.0°
C6	O2	C5	C11	67.1°	86.8°
C6	O2	C5	C4	115.8°	93.1°
O2	C6	C7	H9	0.3°	0.0°
O2	C5	C11	C4	177.1°	180.0°
O2	C5	C11	C12	178.8°	179.9°
O2	C5	C4	C3	179.2°	180.0°
O2	C5	C4	H8	0.8°	0.0°
C5	C11	C12	C2	1.2°	0.1°
C11	C5	C4	C3	2.0°	0.0°
C5	C11	C12	H2	178.8°	180.0°
C11	C5	C4	H8	178.0°	179.9°
C12	C11	C5	C4	1.7°	0.1°
C11	C12	C2	H2	180.0°	179.9°
C11	C12	C2	C3	1.1°	0.0°
C11	C12	C2	N1	179.7°	179.9°
C5	C4	C3	H8	180.0°	180.0°
C5	C4	C3	C2	1.9°	0.0°
C5	C4	C3	H7	178.1°	180.0°
C12	C2	C3	C4	1.4°	0.0°
C12	C2	C3	N1	178.7°	180.0°
C12	C2	N1	C1	17.2°	35.2°
C12	C2	C3	H7	178.6°	180.0°
C12	C2	N1	H11	162.8°	144.7°
O1	C1	N1	C2	3.8°	3.8°
O1	C1	N1	C13	179.5°	179.7°
O1	C1	C13	N3	1.7°	179.7°
O1	C1	C13	C14	178.4°	0.0°
O1	C1	N1	H11	176.2°	176.1°
C4	C3	C2	H7	180.0°	180.0°
C4	C3	C2	N1	179.8°	180.0°
C3	C2	N1	C1	164.1°	144.8°
C3	C2	C12	H2	178.9°	179.9°
C2	C3	C4	H8	178.1°	180.0°
C3	C2	N1	H11	15.9°	35.3°
C2	N1	C1	H11	180.0°	179.9°
C2	N1	C1	C13	176.7°	175.8°
N1	C2	C12	H2	0.2°	0.0°
N1	C2	C3	H7	0.2°	0.0°
N1	C1	C13	N3	177.9°	0.1°
N1	C1	C13	C14	2.1°	179.7°
C1	C13	N3	C14	180.0°	179.7°
C1	C13	N3	C17	180.0°	179.7°
C1	C13	C14	C15	180.0°	180.0°
C1	C13	C14	H3	0.0°	0.1°
C13	C1	N1	H11	3.3°	4.3°
C13	N3	C17	C16	0.0°	0.5°
N3	C13	C14	C15	0.1°	0.3°
N3	C13	C14	H3	179.9°	179.8°
C13	N3	C17	H6	180.0°	179.7°
C17	N3	C13	C14	0.1°	0.5°
N3	C17	C16	H6	180.0°	179.7°
N3	C17	C16	C15	0.1°	0.3°
N3	C17	C16	H5	179.9°	179.8°
C13	C14	C15	H3	180.0°	179.9°
C13	C14	C15	C16	0.0°	0.0°
C13	C14	C15	H4	179.9°	180.0°
C17	C16	C15	C14	0.1°	0.0°
C17	C16	C15	H5	180.0°	179.9°
C17	C16	C15	H4	179.9°	179.9°
C14	C15	C16	H4	180.0°	180.0°
C14	C15	C16	H5	179.9°	180.0°
C16	C15	C14	H3	180.0°	179.9°
C15	C16	C17	H6	179.9°	180.0°
H3	C14	C15	H4	0.1°	0.0°
H4	C15	C16	H5	0.1°	0.0°
H5	C16	C17	H6	0.1°	0.1°
H7	C3	C4	H8	1.9°	0.0°
H9	C7	C8	H10	0.2°	0.5°

Release date:	2025-10-01
Definition date:	2025-03-20
Last modified:	2025-09-26
Release status:	REL
Processing site:	PDBC
Derived from:	9MB9