A1CL4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.22Å	1.24Å
O1	C	sing	1.35Å	1.31Å
C1	C	sing	1.46Å	1.48Å
C1	C2	doub	1.35Å	1.36Å
C3	C2	sing	1.47Å	1.49Å
C3	C4	doub	1.41Å	1.40Å	Aromatic
C4	C5	sing	1.36Å	1.37Å	Aromatic
C5	C6	doub	1.41Å	1.41Å	Aromatic
C6	N	sing	1.34Å	1.38Å	Aromatic
N	C7	doub	1.31Å	1.32Å	Aromatic
C7	C8	sing	1.39Å	1.40Å	Aromatic
C8	C9	doub	1.37Å	1.37Å	Aromatic
C6	C10	sing	1.42Å	1.42Å	Aromatic
C9	C10	sing	1.41Å	1.41Å	Aromatic
C10	C11	doub	1.40Å	1.42Å	Aromatic
C11	C3	sing	1.39Å	1.38Å	Aromatic
C2	C12	sing	1.51Å	1.52Å
C12	C13	sing	1.54Å	1.52Å
C13	C14	sing	1.55Å	1.52Å
C14	C1	sing	1.51Å	1.51Å
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
C13	H10	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
O1	H	sing	0.97Å	0.95Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C11	H6	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	122.9°	120.0°
O	C	C1	122.8°	120.0°
O1	C	C1	114.1°	120.0°
C	O1	H	109.5°	114.0°
C	C1	C2	131.1°	124.8°
C	C1	C14	117.4°	124.8°
C1	C2	C3	130.4°	124.8°
C1	C2	C12	110.8°	110.4°
C2	C1	C14	111.3°	110.4°
C2	C3	C4	119.4°	119.9°
C2	C3	C11	121.4°	119.8°
C3	C2	C12	118.7°	124.8°
C3	C4	C5	121.1°	120.9°
C4	C3	C11	119.2°	120.4°
C3	C4	H1	119.5°	119.5°
C4	C5	C6	120.8°	120.1°
C5	C4	H1	119.5°	119.6°
C4	C5	H2	119.6°	119.9°
C5	C6	N	119.2°	120.8°
C5	C6	C10	118.8°	119.5°
C6	C5	H2	119.6°	119.9°
C6	N	C7	117.5°	121.4°
N	C6	C10	122.0°	119.8°
N	C7	C8	124.3°	121.8°
N	C7	H3	117.9°	119.1°
C7	C8	C9	118.7°	120.0°
C8	C7	H3	117.9°	119.1°
C7	C8	H4	120.7°	120.1°
C8	C9	C10	119.9°	118.1°
C9	C8	H4	120.7°	120.0°
C8	C9	H5	120.0°	121.0°
C6	C10	C9	117.7°	119.0°
C6	C10	C11	118.8°	119.8°
C9	C10	C11	123.5°	121.2°
C10	C9	H5	120.1°	120.9°
C10	C11	C3	121.3°	119.3°
C10	C11	H6	119.4°	120.3°
C3	C11	H6	119.4°	120.3°
C2	C12	C13	104.2°	105.0°
C2	C12	H7	110.8°	110.4°
C2	C12	H8	110.8°	110.4°
C12	C13	C14	107.0°	102.0°
C12	C13	H10	110.1°	111.0°
C12	C13	H9	110.1°	111.0°
C13	C12	H7	110.8°	110.4°
C13	C12	H8	110.8°	110.3°
C13	C14	C1	103.8°	104.9°
C14	C13	H10	110.1°	110.9°
C14	C13	H9	110.1°	110.9°
C13	C14	H11	110.9°	110.3°
C13	C14	H12	110.9°	110.3°
C1	C14	H11	110.9°	110.3°
C1	C14	H12	110.9°	110.4°
H10	C13	H9	109.5°	110.8°
H11	C14	H12	109.5°	110.5°
H7	C12	H8	109.4°	110.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	175.9°	180.0°
O	C	C1	C2	98.3°	0.0°
O	C	C1	C14	77.1°	180.0°
O	C	O1	H	0.0°	0.0°
O1	C	C1	C2	85.7°	180.0°
O1	C	C1	C14	98.8°	0.0°
C	C1	C2	C14	175.7°	180.0°
C	C1	C2	C3	3.0°	0.1°
C	C1	C2	C12	173.0°	180.0°
C	C1	C14	C13	163.8°	163.3°
C1	C	O1	H	176.0°	180.0°
C	C1	C14	H11	44.7°	44.4°
C	C1	C14	H12	77.1°	77.9°
C1	C2	C3	C12	175.7°	179.9°
C1	C2	C3	C4	147.7°	115.0°
C1	C2	C3	C11	32.0°	64.5°
C1	C2	C12	C13	8.3°	16.8°
C2	C1	C14	C13	12.5°	16.8°
C2	C1	C14	H11	131.6°	135.6°
C2	C1	C14	H12	106.6°	102.1°
C1	C2	C12	H7	127.5°	102.1°
C1	C2	C12	H8	110.8°	135.7°
C2	C3	C4	C11	179.7°	179.5°
C2	C3	C4	C5	176.9°	179.9°
C2	C3	C11	C10	179.1°	179.9°
C3	C2	C12	C13	168.2°	163.3°
C3	C2	C1	C14	178.6°	179.9°
C2	C3	C4	H1	3.1°	0.3°
C3	C2	C12	H7	49.0°	77.8°
C3	C2	C12	H8	72.7°	44.4°
C2	C3	C11	H6	0.9°	0.2°
C3	C4	C5	H1	180.0°	179.8°
C3	C4	C5	C6	2.3°	0.2°
C4	C3	C11	C10	0.6°	0.5°
C4	C3	C2	C12	27.9°	64.9°
C3	C4	C5	H2	177.6°	179.8°
C4	C3	C11	H6	179.4°	179.7°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	N	179.4°	180.0°
C4	C5	C6	C10	0.3°	0.1°
C5	C4	C3	C11	2.8°	0.5°
C5	C6	N	C10	179.7°	180.0°
C5	C6	N	C7	179.7°	180.0°
C5	C6	C10	C9	178.6°	179.9°
C5	C6	C10	C11	2.4°	0.1°
C6	C5	C4	H1	177.6°	180.0°
C6	N	C7	C8	2.0°	0.1°
N	C6	C10	C9	1.7°	0.0°
N	C6	C10	C11	177.2°	180.0°
N	C6	C5	H2	0.6°	0.0°
C6	N	C7	H3	178.0°	180.0°
N	C7	C8	H3	180.0°	179.9°
N	C7	C8	C9	2.4°	0.1°
C7	N	C6	C10	0.1°	0.0°
N	C7	C8	H4	177.6°	179.9°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	0.6°	0.0°
C7	C8	C9	H5	179.4°	180.0°
C8	C9	C10	C6	1.3°	0.0°
C8	C9	C10	H5	180.0°	180.0°
C8	C9	C10	C11	177.6°	179.9°
C9	C8	C7	H3	177.6°	179.9°
C6	C10	C9	C11	178.9°	180.0°
C6	C10	C11	C3	2.0°	0.2°
C10	C6	C5	H2	179.7°	180.0°
C6	C10	C11	H6	178.0°	180.0°
C6	C10	C9	H5	178.7°	180.0°
C9	C10	C11	C3	179.2°	179.8°
C10	C9	C8	H4	179.4°	180.0°
C9	C10	C11	H6	0.8°	0.1°
C10	C11	C3	H6	180.0°	179.8°
C11	C10	C9	H5	2.4°	0.0°
C11	C3	C2	C12	152.3°	115.6°
C11	C3	C4	H1	177.2°	179.8°
C2	C12	C13	H7	119.2°	118.9°
C2	C12	C13	H8	119.2°	119.0°
C2	C12	C13	C14	15.8°	25.5°
C12	C2	C1	C14	2.7°	0.0°
C2	C12	C13	H10	103.9°	143.6°
C2	C12	C13	H9	135.4°	92.8°
C2	C12	H7	H8	122.4°	122.3°
C12	C13	C14	H10	119.6°	118.2°
C12	C13	C14	H9	119.6°	118.2°
C12	C13	C14	C1	17.2°	25.4°
C12	C13	H10	H9	121.1°	123.7°
C12	C13	C14	H11	136.3°	144.2°
C12	C13	C14	H12	101.9°	93.4°
C13	C12	H7	H8	122.4°	122.1°
C13	C14	C1	H11	119.1°	118.8°
C13	C14	C1	H12	119.1°	118.8°
C14	C13	H10	H9	121.1°	123.7°
C13	C14	H11	H12	122.6°	122.2°
C14	C13	C12	H7	134.9°	93.5°
C14	C13	C12	H8	103.4°	144.4°
C1	C14	C13	H10	102.5°	143.6°
C1	C14	C13	H9	136.8°	92.8°
C1	C14	H11	H12	122.6°	122.3°
H1	C4	C5	H2	2.4°	0.0°
H3	C7	C8	H4	2.4°	0.0°
H4	C8	C9	H5	0.6°	0.1°
H10	C13	C14	H11	16.6°	97.6°
H10	C13	C14	H12	138.4°	24.8°
H10	C13	C12	H7	15.3°	24.7°
H10	C13	C12	H8	137.0°	97.4°
H9	C13	C14	H11	104.1°	26.0°
H9	C13	C14	H12	17.7°	148.3°
H9	C13	C12	H7	105.4°	148.3°
H9	C13	C12	H8	16.2°	26.2°

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