A1CMC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.22Å	1.23Å
O1	C	sing	1.35Å	1.32Å
C1	C	sing	1.42Å	1.48Å
C1	C2	doub	1.35Å	1.36Å
C3	C2	sing	1.47Å	1.49Å
C3	C4	doub	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.36Å	1.39Å	Aromatic
C5	C6	doub	1.41Å	1.39Å	Aromatic
C6	N	sing	1.34Å	1.40Å	Aromatic
N	C7	doub	1.29Å	1.30Å	Aromatic
N1	C7	sing	1.38Å	1.33Å
C8	N1	sing	1.46Å	1.45Å
C7	S	sing	1.76Å	1.75Å	Aromatic
C6	C9	sing	1.40Å	1.40Å	Aromatic
S	C9	sing	1.76Å	1.74Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C10	C3	sing	1.40Å	1.40Å	Aromatic
C2	C11	sing	1.51Å	1.52Å
C11	C12	sing	1.54Å	1.52Å
C12	C13	sing	1.54Å	1.53Å
C13	C1	sing	1.51Å	1.51Å
N1	H3	sing	0.97Å	1.00Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.08Å	1.08Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
O1	H	sing	0.97Å	0.95Å
C12	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	121.9°	120.0°
O	C	C1	122.2°	120.0°
O1	C	C1	115.8°	120.0°
C	O1	H	109.5°	114.0°
C	C1	C2	131.1°	124.8°
C	C1	C13	117.7°	124.8°
C1	C2	C3	130.4°	124.8°
C1	C2	C11	110.9°	110.3°
C2	C1	C13	111.1°	110.4°
C2	C3	C4	119.4°	120.2°
C2	C3	C10	121.2°	120.2°
C3	C2	C11	118.7°	124.8°
C3	C4	C5	121.2°	120.6°
C4	C3	C10	119.4°	119.6°
C3	C4	H1	119.4°	119.7°
C4	C5	C6	119.6°	120.8°
C5	C4	H1	119.4°	119.8°
C4	C5	H2	120.2°	119.6°
C5	C6	N	125.5°	128.5°
C5	C6	C9	119.2°	118.6°
C6	C5	H2	120.2°	119.6°
C6	N	C7	109.7°	117.9°
N	C6	C9	115.3°	112.8°
N	C7	N1	123.9°	124.8°
N	C7	S	116.9°	110.4°
C7	N1	C8	123.0°	120.0°
N1	C7	S	119.1°	124.8°
C7	N1	H3	106.0°	120.0°
C8	N1	H3	106.0°	120.0°
N1	C8	H4	109.5°	109.5°
N1	C8	H5	109.4°	109.4°
N1	C8	H6	109.5°	109.5°
C7	S	C9	88.2°	90.4°
C6	C9	S	109.8°	108.4°
C6	C9	C10	121.4°	120.5°
S	C9	C10	128.8°	131.1°
C9	C10	C3	119.1°	119.9°
C9	C10	H7	120.4°	120.1°
C3	C10	H7	120.5°	120.0°
C2	C11	C12	104.4°	105.0°
C2	C11	H8	110.7°	110.4°
C2	C11	H9	110.7°	110.4°
C11	C12	C13	106.5°	102.0°
C11	C12	H10	110.2°	110.9°
C11	C12	H11	110.2°	110.9°
C12	C11	H8	110.7°	110.3°
C12	C11	H9	110.7°	110.4°
C12	C13	C1	103.8°	105.0°
C12	C13	H12	110.9°	110.4°
C12	C13	H13	110.9°	110.4°
C13	C12	H10	110.2°	110.9°
C13	C12	H11	110.2°	110.9°
C1	C13	H12	110.9°	110.4°
C1	C13	H13	110.9°	110.3°
H4	C8	H5	109.5°	109.5°
H4	C8	H6	109.5°	109.5°
H5	C8	H6	109.5°	109.5°
H12	C13	H13	109.4°	110.2°
H10	C12	H11	109.5°	110.8°
H8	C11	H9	109.5°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	177.1°	180.0°
O	C	C1	C2	93.3°	0.0°
O	C	C1	C13	89.9°	180.0°
O	C	O1	H	0.0°	0.1°
O1	C	C1	C2	89.7°	180.0°
O1	C	C1	C13	87.1°	0.0°
C	C1	C2	C13	177.0°	180.0°
C	C1	C2	C3	6.9°	0.0°
C	C1	C2	C11	172.2°	180.0°
C	C1	C13	C12	163.0°	163.2°
C	C1	C13	H12	43.9°	77.8°
C	C1	C13	H13	77.8°	44.2°
C1	C	O1	H	177.1°	179.9°
C1	C2	C3	C11	179.0°	180.0°
C1	C2	C3	C4	152.0°	114.4°
C1	C2	C3	C10	28.7°	65.0°
C1	C2	C11	C12	7.0°	16.8°
C2	C1	C13	C12	14.4°	16.8°
C2	C1	C13	H12	133.5°	102.2°
C2	C1	C13	H13	104.7°	135.8°
C1	C2	C11	H8	126.2°	102.1°
C1	C2	C11	H9	112.2°	135.7°
C2	C3	C4	C10	179.3°	179.5°
C2	C3	C4	C5	178.3°	179.5°
C2	C3	C10	C9	178.9°	180.0°
C3	C2	C11	C12	172.2°	163.2°
C3	C2	C1	C13	176.2°	180.0°
C2	C3	C4	H1	1.7°	0.3°
C2	C3	C10	H7	1.1°	0.0°
C3	C2	C11	H8	53.0°	77.9°
C3	C2	C11	H9	68.6°	44.3°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C6	0.6°	0.2°
C4	C3	C10	C9	1.8°	0.5°
C4	C3	C2	C11	27.0°	65.5°
C3	C4	C5	H2	179.4°	179.8°
C4	C3	C10	H7	178.2°	179.5°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	N	177.5°	180.0°
C4	C5	C6	C9	1.6°	0.0°
C5	C4	C3	C10	2.4°	0.0°
C5	C6	N	C9	179.1°	180.0°
C5	C6	N	C7	179.9°	180.0°
C5	C6	C9	S	178.9°	180.0°
C5	C6	C9	C10	2.1°	0.5°
C6	C5	C4	H1	179.4°	180.0°
C6	N	C7	N1	177.9°	179.9°
C6	N	C7	S	0.8°	0.0°
N	C6	C9	S	2.0°	0.0°
N	C6	C9	C10	177.1°	179.5°
N	C6	C5	H2	2.5°	0.0°
N	C7	N1	S	178.6°	180.0°
N	C7	N1	C8	1.1°	0.3°
C7	N	C6	C9	0.8°	0.1°
N	C7	S	C9	1.6°	0.0°
N	C7	N1	H3	123.0°	180.0°
C7	N1	C8	H3	121.9°	179.8°
N1	C7	S	C9	177.1°	180.0°
C7	N1	C8	H4	180.0°	60.1°
C7	N1	C8	H5	60.0°	180.0°
C7	N1	C8	H6	60.0°	60.0°
C8	N1	C7	S	177.5°	179.7°
N1	C8	H4	H5	120.0°	119.9°
N1	C8	H4	H6	120.0°	120.0°
N1	C8	H5	H6	120.0°	120.0°
C7	S	C9	C6	1.9°	0.0°
C7	S	C9	C10	177.1°	179.4°
S	C7	N1	H3	55.6°	0.0°
C6	C9	S	C10	178.9°	179.4°
C6	C9	C10	C3	0.4°	0.8°
C9	C6	C5	H2	178.4°	180.0°
C6	C9	C10	H7	179.6°	179.2°
S	C9	C10	C3	179.2°	179.9°
S	C9	C10	H7	0.8°	0.1°
C9	C10	C3	H7	180.0°	180.0°
C10	C3	C2	C11	152.3°	115.0°
C10	C3	C4	H1	177.6°	179.7°
C2	C11	C12	H8	119.2°	118.9°
C2	C11	C12	H9	119.2°	119.0°
C2	C11	C12	C13	15.5°	25.5°
C11	C2	C1	C13	4.8°	0.0°
C2	C11	C12	H10	104.0°	143.6°
C2	C11	C12	H11	135.0°	92.7°
C2	C11	H8	H9	122.3°	122.3°
C11	C12	C13	H10	119.5°	118.2°
C11	C12	C13	H11	119.5°	118.2°
C11	C12	C13	C1	18.1°	25.5°
C11	C12	C13	H12	137.2°	93.5°
C11	C12	C13	H13	101.0°	144.4°
C11	C12	H10	H11	121.4°	123.7°
C12	C11	H8	H9	122.4°	122.1°
C12	C13	C1	H12	119.1°	119.0°
C12	C13	C1	H13	119.1°	119.0°
C12	C13	H12	H13	122.6°	122.3°
C13	C12	H10	H11	121.4°	123.7°
C13	C12	C11	H8	134.7°	93.5°
C13	C12	C11	H9	103.7°	144.5°
C1	C13	H12	H13	122.6°	122.1°
C1	C13	C12	H10	101.5°	143.6°
C1	C13	C12	H11	137.6°	92.7°
H3	N1	C8	H4	58.1°	119.7°
H3	N1	C8	H5	178.1°	0.2°
H3	N1	C8	H6	61.9°	120.2°
H1	C4	C5	H2	0.6°	0.0°
H4	C8	H5	H6	120.0°	120.1°
H12	C13	C12	H10	17.6°	24.7°
H12	C13	C12	H11	103.3°	148.4°
H13	C13	C12	H10	139.4°	97.5°
H13	C13	C12	H11	18.5°	26.2°
H10	C12	C11	H8	15.2°	24.7°
H10	C12	C11	H9	136.8°	97.4°
H11	C12	C11	H8	105.8°	148.4°
H11	C12	C11	H9	15.9°	26.3°

Release date:	2025-08-13
Definition date:	2025-08-05
Last modified:	2025-08-08
Release status:	REL
Processing site:	RCSB
Derived from:	7IK6