A1CJ7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.38Å	1.41Å	Aromatic
C14	C13	sing	1.38Å	1.41Å	Aromatic
CL1	C16	sing	1.74Å	1.73Å
C16	C11	doub	1.38Å	1.43Å	Aromatic
C13	C12	doub	1.38Å	1.41Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C11	C3	sing	1.51Å	1.53Å
C2	C3	sing	1.53Å	1.54Å
C2	C1	sing	1.51Å	1.54Å
C3	N1	sing	1.46Å	1.46Å
O3	C1	doub	1.21Å	1.25Å
C1	O1	sing	1.34Å	1.25Å
N1	C4	sing	1.35Å	1.35Å
N2	C6	doub	1.32Å	1.33Å	Aromatic
N2	C5	sing	1.33Å	1.35Å	Aromatic
C6	N3	sing	1.32Å	1.33Å	Aromatic
C4	C5	sing	1.48Å	1.50Å
C4	O2	doub	1.22Å	1.23Å
C5	C8	doub	1.40Å	1.42Å	Aromatic
N3	C7	doub	1.33Å	1.35Å	Aromatic
C7	C8	sing	1.42Å	1.42Å	Aromatic
C7	N4	sing	1.37Å	1.37Å	Aromatic
C8	C9	sing	1.46Å	1.44Å	Aromatic
N4	C10	sing	1.37Å	1.38Å	Aromatic
C9	C10	doub	1.34Å	1.38Å	Aromatic
C3	H3	sing	1.09Å	1.10Å
C6	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
N1	H4	sing	0.97Å	1.00Å
N4	H8	sing	0.97Å	1.00Å
O1	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	120.1°	120.0°
C15	C14	C13	119.6°	120.0°
C15	C14	H11	120.2°	120.0°
C14	C15	H12	120.0°	120.0°
C15	C16	CL1	117.2°	120.0°
C15	C16	C11	120.6°	120.0°
C16	C15	H12	119.9°	120.0°
C14	C13	C12	120.5°	120.0°
C13	C14	H11	120.2°	120.0°
C14	C13	H10	119.7°	120.0°
CL1	C16	C11	122.2°	120.1°
C16	C11	C12	118.5°	120.0°
C16	C11	C3	124.2°	120.0°
C13	C12	C11	120.7°	120.0°
C13	C12	H9	119.6°	119.9°
C12	C13	H10	119.7°	120.0°
C12	C11	C3	117.3°	120.0°
C11	C12	H9	119.7°	120.1°
C11	C3	C2	113.6°	109.5°
C11	C3	N1	110.3°	109.5°
C11	C3	H3	106.0°	109.5°
C3	C2	C1	111.4°	109.5°
C2	C3	N1	113.7°	109.5°
C2	C3	H3	105.8°	109.5°
C3	C2	H1	109.0°	109.5°
C3	C2	H2	109.0°	109.4°
C2	C1	O3	119.2°	120.0°
C2	C1	O1	116.8°	120.0°
C1	C2	H1	109.0°	109.5°
C1	C2	H2	109.0°	109.5°
C3	N1	C4	126.5°	120.0°
N1	C3	H3	106.7°	109.5°
C3	N1	H4	116.8°	120.0°
O3	C1	O1	124.1°	120.1°
C1	O1	H13	109.5°	117.0°
N1	C4	C5	112.6°	120.0°
N1	C4	O2	124.7°	120.0°
C4	N1	H4	116.8°	120.0°
C6	N2	C5	119.0°	121.0°
N2	C6	N3	128.7°	122.9°
N2	C6	H5	115.7°	118.5°
N2	C5	C4	117.2°	120.9°
N2	C5	C8	119.0°	118.2°
C6	N3	C7	112.3°	120.8°
N3	C6	H5	115.7°	118.6°
C5	C4	O2	122.6°	120.0°
C4	C5	C8	123.8°	120.9°
C5	C8	C7	115.1°	118.6°
C5	C8	C9	137.7°	135.3°
N3	C7	C8	125.8°	118.5°
N3	C7	N4	127.0°	134.5°
C8	C7	N4	107.2°	107.0°
C7	C8	C9	107.2°	106.1°
C7	N4	C10	109.6°	110.0°
C7	N4	H8	125.2°	125.0°
C8	C9	C10	106.5°	106.9°
C8	C9	H6	126.8°	126.5°
N4	C10	C9	109.5°	110.0°
N4	C10	H7	125.3°	125.0°
C10	N4	H8	125.2°	125.0°
C10	C9	H6	126.7°	126.6°
C9	C10	H7	125.3°	125.0°
H1	C2	H2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H12	180.0°	179.7°
C15	C14	C13	H11	180.0°	180.0°
C14	C15	C16	CL1	178.1°	180.0°
C14	C15	C16	C11	0.1°	0.3°
C15	C14	C13	C12	0.2°	0.1°
C15	C14	C13	H10	179.8°	180.0°
C16	C15	C14	C13	0.0°	0.3°
C15	C16	CL1	C11	177.9°	179.8°
C15	C16	C11	C12	0.1°	0.1°
C15	C16	C11	C3	178.0°	180.0°
C16	C15	C14	H11	179.9°	179.7°
C14	C13	C12	H10	180.0°	179.9°
C14	C13	C12	C11	0.4°	0.2°
C14	C13	C12	H9	179.6°	180.0°
C13	C14	C15	H12	180.0°	180.0°
CL1	C16	C11	C12	177.8°	179.7°
CL1	C16	C11	C3	4.2°	0.2°
CL1	C16	C15	H12	1.9°	0.3°
C16	C11	C12	C13	0.3°	0.3°
C16	C11	C12	C3	178.2°	179.9°
C16	C11	C3	C2	83.8°	86.2°
C16	C11	C3	N1	45.2°	153.9°
C16	C11	C3	H3	160.4°	33.9°
C16	C11	C12	H9	179.7°	180.0°
C11	C16	C15	H12	179.9°	179.9°
C13	C12	C11	H9	180.0°	179.7°
C13	C12	C11	C3	177.8°	179.8°
C12	C13	C14	H11	179.8°	180.0°
C12	C11	C3	C2	98.2°	93.9°
C12	C11	C3	N1	132.8°	26.1°
C12	C11	C3	H3	17.6°	146.1°
C11	C12	C13	H10	179.6°	179.7°
C11	C3	C2	N1	127.3°	120.0°
C11	C3	C2	H3	115.9°	120.0°
C11	C3	C2	C1	162.3°	174.8°
C11	C3	N1	H3	114.7°	120.0°
C11	C3	N1	C4	108.9°	88.0°
C3	C11	C12	H9	2.2°	0.1°
C11	C3	C2	H1	77.5°	65.1°
C11	C3	C2	H2	42.0°	54.8°
C11	C3	N1	H4	71.1°	92.0°
C3	C2	C1	H1	120.3°	120.0°
C3	C2	C1	H2	120.3°	120.0°
C2	C3	N1	H3	116.3°	120.0°
C3	C2	C1	O3	131.6°	5.7°
C3	C2	C1	O1	49.1°	174.3°
C2	C3	N1	C4	122.1°	152.0°
C3	C2	H1	H2	119.1°	119.9°
C2	C3	N1	H4	57.9°	28.0°
C1	C2	C3	N1	70.5°	65.2°
C2	C1	O3	O1	179.3°	180.0°
C1	C2	C3	H3	46.4°	54.8°
C1	C2	H1	H2	119.1°	120.1°
C2	C1	O1	H13	179.3°	180.0°
C3	N1	C4	H4	180.0°	180.0°
C3	N1	C4	C5	177.8°	175.5°
C3	N1	C4	O2	6.5°	4.6°
N1	C3	C2	H1	49.8°	54.8°
N1	C3	C2	H2	169.2°	174.8°
O3	C1	C2	H1	11.2°	125.7°
O3	C1	C2	H2	108.1°	114.3°
O3	C1	O1	H13	0.0°	0.1°
O1	C1	C2	H1	169.4°	54.3°
O1	C1	C2	H2	71.2°	65.7°
N1	C4	C5	N2	16.2°	0.1°
N1	C4	C5	O2	175.9°	180.0°
N1	C4	C5	C8	164.0°	180.0°
C4	N1	C3	H3	5.8°	32.0°
N2	C6	N3	H5	180.0°	180.0°
C6	N2	C5	C4	177.8°	180.0°
C6	N2	C5	C8	2.4°	0.1°
N2	C6	N3	C7	1.9°	0.0°
C5	N2	C6	N3	0.2°	0.0°
N2	C5	C4	C8	179.8°	179.9°
N2	C5	C4	O2	167.9°	180.0°
N2	C5	C8	C7	2.9°	0.0°
N2	C5	C8	C9	179.3°	180.0°
C5	N2	C6	H5	179.8°	180.0°
C6	N3	C7	C8	1.1°	0.0°
C6	N3	C7	N4	179.0°	180.0°
C4	C5	C8	C7	177.3°	180.0°
C4	C5	C8	C9	0.5°	0.0°
C5	C4	N1	H4	2.2°	4.5°
O2	C4	C5	C8	11.9°	0.0°
O2	C4	N1	H4	173.5°	175.4°
C5	C8	C7	N3	1.2°	0.0°
C5	C8	C7	C9	178.4°	180.0°
C5	C8	C7	N4	178.8°	180.0°
C5	C8	C9	C10	179.0°	180.0°
C5	C8	C9	H6	1.0°	0.0°
N3	C7	C8	N4	180.0°	180.0°
N3	C7	C8	C9	179.6°	180.0°
N3	C7	N4	C10	179.5°	180.0°
C7	N3	C6	H5	178.1°	180.0°
N3	C7	N4	H8	0.5°	0.0°
C8	C7	N4	C10	0.6°	0.0°
C7	C8	C9	C10	1.1°	0.0°
C7	C8	C9	H6	178.8°	180.0°
C8	C7	N4	H8	179.4°	180.0°
N4	C7	C8	C9	0.3°	0.0°
C7	N4	C10	H8	180.0°	180.0°
C7	N4	C10	C9	1.3°	0.0°
C7	N4	C10	H7	178.7°	180.0°
C8	C9	C10	N4	1.5°	0.0°
C8	C9	C10	H6	180.0°	180.0°
C8	C9	C10	H7	178.5°	180.0°
N4	C10	C9	H7	180.0°	180.0°
N4	C10	C9	H6	178.5°	180.0°
C9	C10	N4	H8	178.7°	180.0°
H3	C3	C2	H1	166.7°	174.9°
H3	C3	C2	H2	73.9°	65.2°
H3	C3	N1	H4	174.2°	148.0°
H6	C9	C10	H7	1.5°	0.0°
H9	C12	C13	H10	0.4°	0.0°
H11	C14	C13	H10	0.2°	0.0°
H11	C14	C15	H12	0.0°	0.0°
H7	C10	N4	H8	1.3°	0.0°

Release date:	2025-09-17
Definition date:	2025-07-24
Last modified:	2025-09-12
Release status:	REL
Processing site:	RCSB
Derived from:	7IJB