A1C3C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	C2	sing	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.37Å	Aromatic
C1	C2	sing	1.51Å	1.52Å
C1	N	sing	1.46Å	1.46Å
C2	N2	doub	1.32Å	1.33Å	Aromatic
C5	N1	doub	1.32Å	1.32Å	Aromatic
N2	N1	sing	1.28Å	1.35Å	Aromatic
O	C	doub	1.22Å	1.23Å
N	C	sing	1.35Å	1.34Å
C	C6	sing	1.48Å	1.50Å
C6	C14	doub	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.40Å	1.39Å	Aromatic
C14	C13	sing	1.41Å	1.39Å	Aromatic
C7	C8	doub	1.36Å	1.38Å	Aromatic
C13	C9	doub	1.40Å	1.40Å	Aromatic
C13	C12	sing	1.45Å	1.43Å	Aromatic
BR	C12	sing	1.89Å	1.91Å
C8	C9	sing	1.40Å	1.39Å	Aromatic
C9	S	sing	1.76Å	1.74Å	Aromatic
C12	C10	doub	1.32Å	1.35Å	Aromatic
C10	S	sing	1.75Å	1.74Å	Aromatic
C10	C11	sing	1.51Å	1.53Å
F1	C11	sing	1.40Å	1.34Å
C11	F	sing	1.40Å	1.35Å
C11	P	sing	1.82Å	1.87Å
O1	P	doub	1.48Å	1.49Å
P	O3	sing	1.61Å	1.54Å
P	O2	sing	1.61Å	1.54Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
O2	H5	sing	0.97Å	0.95Å
O3	H6	sing	0.97Å	0.95Å
C14	H7	sing	1.08Å	1.08Å
N	H8	sing	0.97Å	1.00Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	118.2°	118.0°
C3	C4	C5	117.7°	117.9°
C3	C4	H1	121.1°	121.1°
C4	C3	H11	120.9°	121.0°
C3	C2	C1	121.7°	120.1°
C3	C2	N2	121.6°	119.8°
C2	C3	H11	120.9°	121.0°
C4	C5	N1	122.8°	119.9°
C5	C4	H1	121.1°	121.0°
C4	C5	H2	118.6°	120.1°
C2	C1	N	113.0°	109.5°
C1	C2	N2	116.7°	120.1°
C2	C1	H9	108.6°	109.4°
C2	C1	H10	108.6°	109.4°
C1	N	C	121.9°	120.0°
C1	N	H8	119.1°	120.0°
N	C1	H9	108.6°	109.5°
N	C1	H10	108.6°	109.5°
C2	N2	N1	120.1°	122.2°
C5	N1	N2	119.6°	122.2°
N1	C5	H2	118.6°	120.1°
O	C	N	122.2°	120.0°
O	C	C6	120.7°	120.0°
N	C	C6	117.2°	120.0°
C	N	H8	119.0°	120.0°
C	C6	C14	117.7°	119.9°
C	C6	C7	122.5°	119.9°
C14	C6	C7	119.7°	120.1°
C6	C14	C13	120.4°	120.1°
C6	C14	H7	119.8°	120.0°
C6	C7	C8	120.8°	120.2°
C6	C7	H3	119.6°	119.9°
C14	C13	C9	118.8°	119.0°
C14	C13	C12	130.7°	129.2°
C13	C14	H7	119.8°	120.0°
C7	C8	C9	119.2°	120.6°
C8	C7	H3	119.6°	119.9°
C7	C8	H4	120.4°	119.7°
C9	C13	C12	110.4°	111.8°
C13	C9	C8	121.0°	120.0°
C13	C9	S	112.0°	109.6°
C13	C12	BR	119.1°	122.6°
C13	C12	C10	114.3°	114.9°
BR	C12	C10	126.6°	122.5°
C8	C9	S	126.9°	130.4°
C9	C8	H4	120.4°	119.7°
C9	S	C10	91.0°	92.2°
C12	C10	S	112.2°	111.4°
C12	C10	C11	130.6°	124.3°
S	C10	C11	116.6°	124.3°
C10	C11	F1	110.3°	109.4°
C10	C11	F	109.8°	109.5°
C10	C11	P	115.7°	109.5°
F1	C11	F	103.2°	109.5°
F1	C11	P	109.4°	109.5°
F	C11	P	107.7°	109.5°
C11	P	O1	114.2°	109.5°
C11	P	O3	100.8°	109.5°
C11	P	O2	104.1°	109.5°
O1	P	O3	114.1°	109.5°
O1	P	O2	114.3°	109.4°
O3	P	O2	108.0°	109.5°
P	O3	H6	109.5°	114.0°
P	O2	H5	109.5°	114.0°
H9	C1	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H11	180.0°	180.0°
C3	C4	C5	H1	180.0°	179.9°
C4	C3	C2	C1	176.5°	179.9°
C4	C3	C2	N2	1.3°	0.0°
C3	C4	C5	N1	0.0°	0.0°
C3	C4	C5	H2	179.9°	179.9°
C2	C3	C4	C5	1.1°	0.0°
C3	C2	C1	N2	177.9°	179.9°
C3	C2	C1	N	113.6°	94.9°
C3	C2	N2	N1	0.4°	0.1°
C2	C3	C4	H1	179.0°	179.9°
C3	C2	C1	H9	125.9°	25.1°
C3	C2	C1	H10	6.9°	145.0°
C4	C5	N1	H2	180.0°	179.9°
C4	C5	N1	N2	0.9°	0.1°
C5	C4	C3	H11	178.9°	180.0°
C2	C1	N	H9	120.5°	120.0°
C2	C1	N	H10	120.5°	120.0°
C1	C2	N2	N1	177.5°	180.0°
C2	C1	N	C	92.1°	180.0°
C2	C1	N	H8	87.9°	0.0°
C2	C1	H9	H10	118.4°	119.9°
C1	C2	C3	H11	3.5°	0.1°
N	C1	C2	N2	64.3°	85.0°
C1	N	C	O	2.0°	0.0°
C1	N	C	H8	180.0°	179.9°
C1	N	C	C6	177.7°	180.0°
N	C1	H9	H10	118.4°	120.1°
C2	N2	N1	C5	0.7°	0.1°
N2	C2	C1	H9	56.2°	155.0°
N2	C2	C1	H10	175.2°	35.1°
N2	C2	C3	H11	178.7°	180.0°
N1	C5	C4	H1	180.0°	179.9°
N2	N1	C5	H2	179.1°	180.0°
O	C	N	C6	179.7°	180.0°
O	C	C6	C14	9.0°	0.0°
O	C	C6	C7	168.4°	179.8°
O	C	N	H8	178.0°	180.0°
N	C	C6	C14	171.3°	180.0°
N	C	C6	C7	11.3°	0.3°
C	N	C1	H9	147.4°	60.0°
C	N	C1	H10	28.5°	60.0°
C	C6	C14	C7	177.5°	179.7°
C	C6	C14	C13	175.8°	179.8°
C	C6	C7	C8	174.9°	179.7°
C	C6	C7	H3	5.1°	0.2°
C	C6	C14	H7	4.2°	0.3°
C6	C	N	H8	2.3°	0.1°
C6	C14	C13	H7	180.0°	179.9°
C14	C6	C7	C8	2.5°	0.0°
C6	C14	C13	C9	0.8°	0.1°
C6	C14	C13	C12	176.4°	180.0°
C14	C6	C7	H3	177.5°	180.0°
C7	C6	C14	C13	1.7°	0.1°
C6	C7	C8	H3	180.0°	180.0°
C6	C7	C8	C9	0.7°	0.0°
C6	C7	C8	H4	179.3°	180.0°
C7	C6	C14	H7	178.3°	180.0°
C14	C13	C9	C12	176.4°	180.0°
C14	C13	C12	BR	4.7°	0.0°
C14	C13	C9	C8	2.5°	0.0°
C14	C13	C9	S	174.9°	180.0°
C14	C13	C12	C10	173.5°	180.0°
C7	C8	C9	C13	1.8°	0.0°
C7	C8	C9	H4	180.0°	179.9°
C7	C8	C9	S	175.2°	180.0°
C9	C13	C12	BR	179.5°	180.0°
C13	C9	C8	S	177.0°	180.0°
C9	C13	C12	C10	2.4°	0.0°
C13	C9	S	C10	0.4°	0.0°
C13	C9	C8	H4	178.2°	180.0°
C9	C13	C14	H7	179.2°	180.0°
C13	C12	BR	C10	177.9°	180.0°
C12	C13	C9	C8	179.0°	180.0°
C12	C13	C9	S	1.6°	0.0°
C13	C12	C10	S	2.1°	0.0°
C13	C12	C10	C11	168.8°	180.0°
C12	C13	C14	H7	3.6°	0.1°
BR	C12	C10	S	179.9°	180.0°
BR	C12	C10	C11	9.2°	0.1°
C8	C9	S	C10	177.6°	180.0°
C9	C8	C7	H3	179.3°	180.0°
C9	S	C10	C12	1.0°	0.0°
C9	S	C10	C11	171.3°	180.0°
S	C9	C8	H4	4.8°	0.0°
C12	C10	S	C11	172.3°	180.0°
C12	C10	C11	F1	28.7°	60.0°
C12	C10	C11	F	141.8°	59.9°
C12	C10	C11	P	96.1°	180.0°
S	C10	C11	F1	141.8°	120.0°
S	C10	C11	F	28.8°	120.0°
S	C10	C11	P	93.3°	0.0°
C10	C11	F1	F	117.2°	120.0°
C10	C11	F1	P	128.4°	120.0°
C10	C11	F	P	126.8°	120.0°
C10	C11	P	O1	64.0°	180.0°
C10	C11	P	O3	173.2°	60.0°
C10	C11	P	O2	61.3°	60.0°
F1	C11	F	P	115.6°	120.0°
F1	C11	P	O1	61.3°	60.0°
F1	C11	P	O3	61.5°	180.0°
F1	C11	P	O2	173.4°	60.0°
F	C11	P	O1	172.8°	60.0°
F	C11	P	O3	50.0°	60.0°
F	C11	P	O2	61.9°	180.0°
C11	P	O1	O3	115.3°	120.0°
C11	P	O1	O2	119.7°	120.0°
C11	P	O3	O2	108.8°	120.0°
C11	P	O2	H5	125.2°	60.0°
C11	P	O3	H6	122.9°	180.0°
O1	P	O3	O2	128.3°	120.0°
O1	P	O2	H5	0.0°	180.0°
O1	P	O3	H6	0.0°	60.0°
O3	P	O2	H5	128.2°	60.0°
O2	P	O3	H6	128.3°	60.0°
H1	C4	C5	H2	0.0°	0.0°
H1	C4	C3	H11	1.0°	0.1°
H3	C7	C8	H4	0.7°	0.0°
H8	N	C1	H9	32.6°	120.0°
H8	N	C1	H10	151.5°	120.0°

Release date:	2026-05-27
Definition date:	2025-12-11
Last modified:	2026-05-22
Release status:	REL
Processing site:	RCSB
Derived from:	9ZMG