A1CL8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.24Å
O1	C	sing	1.35Å	1.32Å
C	C1	sing	1.42Å	1.48Å
C1	C2	doub	1.35Å	1.35Å
C2	C3	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
C7	N1	sing	1.38Å	1.37Å
N1	C8	sing	1.35Å	1.38Å
N2	C8	sing	1.35Å	1.33Å
C8	O2	doub	1.22Å	1.24Å
S	C7	sing	1.76Å	1.74Å	Aromatic
C6	C9	sing	1.40Å	1.40Å	Aromatic
C9	S	sing	1.76Å	1.73Å	Aromatic
C10	C9	doub	1.39Å	1.39Å	Aromatic
C3	C10	sing	1.40Å	1.39Å	Aromatic
C11	C2	sing	1.51Å	1.52Å
C12	C11	sing	1.54Å	1.52Å
C13	C12	sing	1.55Å	1.53Å
C1	C13	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
C10	H6	sing	1.08Å	1.08Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
N2	H4	sing	0.97Å	1.00Å
N2	H5	sing	0.97Å	1.00Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
O1	H	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	121.2°	119.9°
O	C	C1	121.3°	120.0°
O1	C	C1	117.4°	120.0°
C	O1	H	109.5°	114.1°
C	C1	C2	129.9°	124.8°
C	C1	C13	118.7°	124.8°
C1	C2	C3	130.1°	124.8°
C1	C2	C11	111.1°	110.4°
C2	C1	C13	111.3°	110.3°
C2	C3	C4	119.7°	120.2°
C2	C3	C10	121.0°	120.2°
C3	C2	C11	118.8°	124.9°
C3	C4	C5	121.2°	120.6°
C4	C3	C10	119.3°	119.6°
C3	C4	H1	119.4°	119.7°
C4	C5	C6	119.7°	120.8°
C5	C4	H1	119.4°	119.7°
C4	C5	H2	120.1°	119.6°
C5	C6	N	126.0°	128.5°
C5	C6	C9	118.9°	118.6°
C6	C5	H2	120.1°	119.6°
C6	N	C7	109.3°	117.9°
N	C6	C9	115.1°	112.9°
N	C7	N1	124.2°	124.8°
N	C7	S	117.1°	110.4°
C7	N1	C8	127.4°	120.1°
N1	C7	S	118.7°	124.9°
C7	N1	H3	116.3°	120.0°
N1	C8	N2	112.2°	120.0°
N1	C8	O2	122.6°	120.0°
C8	N1	H3	116.3°	120.0°
N2	C8	O2	125.0°	120.0°
C8	N2	H4	120.0°	120.0°
C8	N2	H5	120.0°	120.0°
C7	S	C9	88.4°	90.4°
C6	C9	S	110.0°	108.4°
C6	C9	C10	121.8°	120.5°
S	C9	C10	128.2°	131.1°
C9	C10	C3	119.0°	119.9°
C9	C10	H6	120.5°	120.0°
C3	C10	H6	120.5°	120.1°
C2	C11	C12	104.5°	105.0°
C2	C11	H7	110.7°	110.4°
C2	C11	H8	110.7°	110.3°
C11	C12	C13	107.0°	102.0°
C12	C11	H7	110.7°	110.4°
C12	C11	H8	110.7°	110.4°
C11	C12	H10	110.1°	111.0°
C11	C12	H9	110.1°	110.9°
C12	C13	C1	104.1°	105.0°
C12	C13	H11	110.8°	110.4°
C12	C13	H12	110.8°	110.3°
C13	C12	H10	110.1°	110.9°
C13	C12	H9	110.1°	110.9°
C1	C13	H11	110.8°	110.3°
C1	C13	H12	110.8°	110.5°
H11	C13	H12	109.5°	110.3°
H4	N2	H5	120.0°	120.0°
H7	C11	H8	109.5°	110.3°
H10	C12	H9	109.4°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	177.0°	180.0°
O	C	C1	C2	91.6°	0.0°
O	C	C1	C13	90.5°	179.9°
O	C	O1	H	0.0°	0.0°
O1	C	C1	C2	91.4°	180.0°
O1	C	C1	C13	86.5°	0.1°
C	C1	C2	C13	178.0°	179.9°
C	C1	C2	C3	5.7°	0.1°
C	C1	C2	C11	174.1°	179.9°
C	C1	C13	C12	167.1°	163.3°
C	C1	C13	H11	47.9°	77.9°
C	C1	C13	H12	73.8°	44.4°
C1	C	O1	H	177.0°	180.0°
C1	C2	C3	C11	179.8°	179.9°
C1	C2	C3	C4	152.2°	115.0°
C1	C2	C3	C10	28.0°	64.6°
C1	C2	C11	C12	5.2°	16.8°
C2	C1	C13	C12	11.2°	16.8°
C2	C1	C13	H11	130.4°	102.1°
C2	C1	C13	H12	107.9°	135.7°
C1	C2	C11	H7	124.4°	102.1°
C1	C2	C11	H8	114.0°	135.8°
C2	C3	C4	C10	179.7°	179.5°
C2	C3	C4	C5	176.2°	179.9°
C2	C3	C10	C9	176.8°	180.0°
C3	C2	C11	C12	174.6°	163.1°
C3	C2	C1	C13	176.3°	180.0°
C2	C3	C4	H1	3.8°	0.2°
C2	C3	C10	H6	3.2°	0.2°
C3	C2	C11	H7	55.4°	77.9°
C3	C2	C11	H8	66.1°	44.2°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.9°	0.3°
C4	C3	C10	C9	3.4°	0.5°
C4	C3	C2	C11	27.5°	65.0°
C3	C4	C5	H2	179.1°	179.8°
C4	C3	C10	H6	176.6°	179.8°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	N	178.9°	180.0°
C4	C5	C6	C9	2.7°	0.1°
C5	C4	C3	C10	4.0°	0.5°
C5	C6	N	C9	178.4°	180.0°
C5	C6	N	C7	178.2°	180.0°
C5	C6	C9	S	177.8°	180.0°
C5	C6	C9	C10	3.3°	0.0°
C6	C5	C4	H1	179.1°	180.0°
C6	N	C7	N1	179.8°	180.0°
C6	N	C7	S	0.4°	0.0°
N	C6	C9	S	0.8°	0.0°
N	C6	C9	C10	178.2°	180.0°
N	C6	C5	H2	1.1°	0.1°
N	C7	N1	S	179.7°	180.0°
N	C7	N1	C8	11.8°	0.0°
C7	N	C6	C9	0.3°	0.0°
N	C7	S	C9	0.7°	0.0°
N	C7	N1	H3	168.2°	179.8°
C7	N1	C8	H3	180.0°	179.7°
C7	N1	C8	N2	174.7°	179.7°
C7	N1	C8	O2	10.7°	0.3°
N1	C7	S	C9	179.5°	180.0°
N1	C8	N2	O2	174.4°	180.0°
C8	N1	C7	S	168.4°	180.0°
N1	C8	N2	H4	174.5°	0.0°
N1	C8	N2	H5	5.6°	180.0°
N2	C8	N1	H3	5.3°	0.0°
C8	N2	H4	H5	180.0°	180.0°
O2	C8	N1	H3	169.2°	180.0°
O2	C8	N2	H4	0.0°	180.0°
O2	C8	N2	H5	180.0°	0.1°
C7	S	C9	C6	0.8°	0.0°
C7	S	C9	C10	178.1°	180.0°
S	C7	N1	H3	11.6°	0.2°
C6	C9	S	C10	178.9°	180.0°
C6	C9	C10	C3	0.2°	0.3°
C9	C6	C5	H2	177.3°	180.0°
C6	C9	C10	H6	179.8°	180.0°
S	C9	C10	C3	178.9°	179.8°
S	C9	C10	H6	1.1°	0.0°
C9	C10	C3	H6	180.0°	179.7°
C10	C3	C2	C11	152.2°	115.5°
C10	C3	C4	H1	176.0°	179.8°
C2	C11	C12	H7	119.2°	118.9°
C2	C11	C12	H8	119.2°	118.9°
C2	C11	C12	C13	11.9°	25.5°
C11	C2	C1	C13	3.9°	0.0°
C2	C11	H7	H8	122.3°	122.1°
C2	C11	C12	H10	107.7°	92.7°
C2	C11	C12	H9	131.5°	143.7°
C11	C12	C13	H10	119.6°	118.2°
C11	C12	C13	H9	119.6°	118.1°
C11	C12	C13	C1	13.9°	25.5°
C11	C12	C13	H11	133.1°	93.4°
C11	C12	C13	H12	105.2°	144.5°
C12	C11	H7	H8	122.3°	122.3°
C11	C12	H10	H9	121.1°	123.6°
C12	C13	C1	H11	119.2°	118.9°
C12	C13	C1	H12	119.2°	118.9°
C12	C13	H11	H12	122.5°	122.2°
C13	C12	C11	H7	131.1°	93.4°
C13	C12	C11	H8	107.4°	144.4°
C13	C12	H10	H9	121.1°	123.7°
C1	C13	H11	H12	122.4°	122.3°
C1	C13	C12	H10	105.7°	92.7°
C1	C13	C12	H9	133.5°	143.6°
H1	C4	C5	H2	0.9°	0.1°
H11	C13	C12	H10	13.4°	148.4°
H11	C13	C12	H9	107.3°	24.8°
H12	C13	C12	H10	135.1°	26.3°
H12	C13	C12	H9	14.4°	97.4°
H7	C11	C12	H10	11.4°	148.4°
H7	C11	C12	H9	109.3°	24.8°
H8	C11	C12	H10	133.0°	26.2°
H8	C11	C12	H9	12.3°	97.5°

Release date:	2025-08-13
Definition date:	2025-08-05
Last modified:	2025-08-08
Release status:	REL
Processing site:	RCSB
Derived from:	7IK2