A1CL7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.38Å	1.34Å
C	N1	doub	1.29Å	1.31Å	Aromatic
N1	C1	sing	1.35Å	1.40Å	Aromatic
C1	C2	doub	1.40Å	1.40Å	Aromatic
S	C2	sing	1.76Å	1.74Å	Aromatic
C	S	sing	1.76Å	1.76Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.52Å
C5	C6	sing	1.54Å	1.55Å
C6	C7	sing	1.51Å	1.51Å
O	C7	sing	1.34Å	1.32Å
C7	O1	doub	1.21Å	1.21Å
C8	C6	sing	1.54Å	1.55Å
C9	C8	sing	1.55Å	1.55Å
C10	C9	sing	1.55Å	1.52Å
C5	C10	sing	1.54Å	1.54Å
C11	C4	sing	1.39Å	1.40Å	Aromatic
C12	C11	doub	1.37Å	1.39Å	Aromatic
C1	C12	sing	1.41Å	1.40Å	Aromatic
C5	H	sing	1.09Å	1.10Å
C6	H1	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
O	H5	sing	0.97Å	0.95Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
N	H2	sing	0.97Å	1.00Å
N	H3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	N1	124.3°	124.8°
N	C	S	119.8°	124.8°
C	N	H2	109.5°	120.0°
C	N	H3	109.5°	120.0°
C	N1	C1	110.6°	117.8°
N1	C	S	115.7°	110.4°
N1	C1	C2	115.0°	112.9°
N1	C1	C12	126.0°	128.7°
C1	C2	S	109.8°	108.4°
C1	C2	C3	121.5°	120.4°
C2	C1	C12	118.9°	118.4°
C2	S	C	88.8°	90.5°
S	C2	C3	128.6°	131.2°
C2	C3	C4	119.5°	120.2°
C2	C3	H4	120.3°	119.9°
C3	C4	C5	118.5°	120.0°
C3	C4	C11	119.1°	119.9°
C4	C3	H4	120.2°	119.9°
C4	C5	C6	114.7°	110.0°
C4	C5	C10	115.3°	110.0°
C5	C4	C11	121.9°	120.1°
C4	C5	H	108.2°	110.0°
C5	C6	C7	110.8°	110.0°
C5	C6	C8	100.9°	106.5°
C6	C5	C10	102.3°	106.6°
C6	C5	H	107.9°	110.0°
C5	C6	H1	111.0°	110.0°
C6	C7	O	114.9°	120.0°
C6	C7	O1	120.9°	120.0°
C7	C6	C8	111.1°	110.0°
C7	C6	H1	111.6°	110.1°
O	C7	O1	124.2°	120.0°
C7	O	H5	109.5°	117.0°
C6	C8	C9	105.0°	104.2°
C8	C6	H1	111.0°	110.1°
C6	C8	H6	110.6°	110.5°
C6	C8	H7	110.6°	110.5°
C8	C9	C10	106.6°	102.7°
C9	C8	H6	110.6°	110.5°
C9	C8	H7	110.6°	110.6°
C8	C9	H8	110.2°	110.8°
C8	C9	H9	110.2°	110.7°
C9	C10	C5	104.1°	104.2°
C9	C10	H10	110.8°	110.5°
C9	C10	H11	110.8°	110.5°
C10	C9	H8	110.2°	110.8°
C10	C9	H9	110.2°	110.8°
C10	C5	H	108.0°	110.1°
C5	C10	H10	110.8°	110.5°
C5	C10	H11	110.8°	110.5°
C4	C11	C12	121.5°	120.7°
C4	C11	H12	119.3°	119.7°
C11	C12	C1	119.4°	120.4°
C12	C11	H12	119.3°	119.7°
C11	C12	H13	120.3°	119.9°
C1	C12	H13	120.3°	119.7°
H6	C8	H7	109.5°	110.4°
H10	C10	H11	109.5°	110.5°
H8	C9	H9	109.5°	110.8°
H2	N	H3	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	N1	S	175.1°	179.9°
N	C	N1	C1	174.0°	180.0°
N	C	S	C2	173.9°	179.9°
C	N	H2	H3	120.0°	180.0°
C	N1	C1	C2	0.1°	0.1°
N1	C	S	C2	1.4°	0.0°
C	N1	C1	C12	178.7°	179.9°
N1	C	N	H2	0.0°	0.1°
N1	C	N	H3	120.0°	179.9°
N1	C1	C2	C12	179.0°	180.0°
N1	C1	C2	S	0.9°	0.0°
C1	N1	C	S	1.1°	0.1°
N1	C1	C2	C3	178.3°	180.0°
N1	C1	C12	C11	178.3°	179.9°
N1	C1	C12	H13	1.7°	0.0°
C1	C2	S	C3	179.1°	180.0°
C1	C2	S	C	1.2°	0.0°
C1	C2	C3	C4	1.6°	0.0°
C2	C1	C12	C11	0.6°	0.0°
C2	C1	C12	H13	179.4°	180.0°
C1	C2	C3	H4	178.4°	180.0°
S	C2	C3	C4	179.4°	180.0°
S	C2	C1	C12	179.8°	180.0°
S	C2	C3	H4	0.6°	0.0°
C	S	C2	C3	177.9°	180.0°
S	C	N	H2	174.9°	179.9°
S	C	N	H3	54.9°	0.0°
C2	C3	C4	H4	180.0°	179.9°
C2	C3	C4	C5	169.7°	180.0°
C2	C3	C4	C11	2.4°	0.1°
C3	C2	C1	C12	0.6°	0.0°
C3	C4	C5	C11	171.9°	179.9°
C3	C4	C5	C6	102.6°	120.1°
C3	C4	C5	C10	139.0°	122.7°
C3	C4	C11	C12	2.4°	0.1°
C3	C4	C5	H	18.0°	1.3°
C3	C4	C11	H12	177.5°	179.9°
C4	C5	C6	C10	125.5°	119.3°
C4	C5	C6	H	120.7°	121.4°
C4	C5	C6	C7	71.0°	121.5°
C4	C5	C6	C8	171.2°	119.3°
C4	C5	C10	C9	164.9°	142.9°
C4	C5	C10	H	121.1°	121.5°
C5	C4	C11	C12	169.5°	180.0°
C4	C5	C6	H1	53.5°	0.0°
C4	C5	C10	H10	75.9°	24.2°
C4	C5	C10	H11	45.8°	98.4°
C5	C4	C11	H12	10.6°	0.0°
C5	C4	C3	H4	10.3°	0.1°
C5	C6	C7	C8	111.3°	117.1°
C5	C6	C7	H1	124.2°	121.4°
C5	C6	C7	O	138.2°	180.0°
C5	C6	C7	O1	40.8°	0.0°
C5	C6	C8	H1	117.7°	119.3°
C5	C6	C8	C9	34.5°	23.6°
C6	C5	C10	C9	39.8°	23.6°
C6	C5	C10	H	113.7°	119.3°
C6	C5	C4	C11	85.5°	60.0°
C5	C6	C8	H6	84.8°	142.3°
C5	C6	C8	H7	153.8°	95.2°
C6	C5	C10	H10	158.9°	95.1°
C6	C5	C10	H11	79.3°	142.3°
C6	C7	O	O1	179.0°	180.0°
C7	C6	C8	H1	124.8°	121.5°
C7	C6	C8	C9	152.0°	95.6°
C7	C6	C5	C10	163.5°	119.3°
C7	C6	C5	H	49.7°	0.1°
C7	C6	C8	H6	32.7°	23.1°
C7	C6	C8	H7	88.7°	145.6°
C6	C7	O	H5	179.0°	180.0°
O	C7	C6	C8	110.4°	62.9°
O	C7	C6	H1	14.0°	58.6°
O1	C7	C6	C8	70.5°	117.1°
O1	C7	C6	H1	165.0°	121.4°
O1	C7	O	H5	0.0°	0.0°
C6	C8	C9	H6	119.3°	118.7°
C6	C8	C9	H7	119.3°	118.7°
C6	C8	C9	C10	10.5°	37.9°
C8	C6	C5	C10	45.7°	0.0°
C8	C6	C5	H	68.1°	119.3°
C6	C8	H6	H7	122.1°	122.5°
C6	C8	C9	H8	130.1°	80.4°
C6	C8	C9	H9	109.0°	156.3°
C8	C9	C10	H8	119.5°	118.3°
C8	C9	C10	H9	119.6°	118.3°
C8	C9	C10	C5	17.9°	37.9°
C9	C8	C6	H1	83.2°	142.9°
C9	C8	H6	H7	122.1°	122.6°
C8	C9	C10	H10	137.1°	80.8°
C8	C9	C10	H11	101.2°	156.6°
C8	C9	H8	H9	121.3°	123.3°
C9	C10	C5	H10	119.1°	118.7°
C9	C10	C5	H11	119.1°	118.7°
C9	C10	C5	H	73.9°	95.7°
C10	C9	C8	H6	108.8°	156.7°
C10	C9	C8	H7	129.8°	80.8°
C9	C10	H10	H11	122.5°	122.6°
C10	C9	H8	H9	121.3°	123.4°
C10	C5	C4	C11	33.0°	57.1°
C10	C5	C6	H1	72.0°	119.3°
C5	C10	H10	H11	122.5°	122.6°
C5	C10	C9	H8	101.6°	80.4°
C5	C10	C9	H9	137.5°	156.2°
C4	C11	C12	H12	180.0°	180.0°
C4	C11	C12	C1	1.5°	0.1°
C11	C4	C5	H	154.0°	178.6°
C4	C11	C12	H13	178.5°	179.9°
C11	C4	C3	H4	177.6°	180.0°
C11	C12	C1	H13	180.0°	180.0°
C1	C12	C11	H12	178.5°	179.9°
H	C5	C6	H1	174.3°	121.4°
H	C5	C10	H10	45.2°	145.6°
H	C5	C10	H11	167.0°	23.0°
H1	C6	C8	H6	157.5°	98.4°
H1	C6	C8	H7	36.1°	24.1°
H6	C8	C9	H8	10.8°	38.4°
H6	C8	C9	H9	131.7°	85.0°
H7	C8	C9	H8	110.6°	160.9°
H7	C8	C9	H9	10.2°	37.5°
H10	C10	C9	H8	17.5°	160.9°
H10	C10	C9	H9	103.4°	37.5°
H11	C10	C9	H8	139.3°	38.3°
H11	C10	C9	H9	18.4°	85.1°
H12	C11	C12	H13	1.5°	0.1°

Release date:	2025-08-13
Definition date:	2025-08-05
Last modified:	2025-08-08
Release status:	REL
Processing site:	RCSB
Derived from:	7IK1