A1CLS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.21Å	1.20Å
O1	C	sing	1.34Å	1.29Å
C1	C	sing	1.51Å	1.51Å
C1	C2	sing	1.54Å	1.55Å
C2	C3	sing	1.55Å	1.52Å
C3	C4	sing	1.55Å	1.50Å
C4	C5	sing	1.54Å	1.54Å
C5	C1	sing	1.54Å	1.55Å
C6	C5	sing	1.51Å	1.51Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.36Å	1.36Å	Aromatic
C8	C9	doub	1.40Å	1.41Å	Aromatic
C9	C10	sing	1.40Å	1.41Å	Aromatic
C10	N	doub	1.31Å	1.32Å	Aromatic
N	C11	sing	1.33Å	1.34Å	Aromatic
C11	C12	doub	1.36Å	1.36Å	Aromatic
C12	C13	sing	1.41Å	1.41Å	Aromatic
C9	C13	sing	1.42Å	1.41Å	Aromatic
C13	C14	doub	1.40Å	1.41Å	Aromatic
C14	C6	sing	1.36Å	1.37Å	Aromatic
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H1	sing	1.09Å	1.10Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
O1	H2	sing	0.97Å	0.95Å
C1	H	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	124.8°	120.0°
O	C	C1	121.9°	120.0°
O1	C	C1	113.3°	120.0°
C	O1	H2	109.5°	117.0°
C	C1	C2	112.5°	110.0°
C	C1	C5	113.3°	110.0°
C	C1	H	108.9°	110.1°
C1	C2	C3	106.6°	104.2°
C2	C1	C5	105.2°	106.6°
C2	C1	H	108.5°	110.0°
C1	C2	H3	110.2°	110.5°
C1	C2	H4	110.2°	110.5°
C2	C3	C4	104.8°	102.7°
C2	C3	H5	110.6°	110.8°
C2	C3	H6	110.6°	110.9°
C3	C2	H3	110.2°	110.5°
C3	C2	H4	110.2°	110.5°
C3	C4	C5	103.6°	104.2°
C3	C4	H7	110.9°	110.5°
C3	C4	H8	110.9°	110.6°
C4	C3	H5	110.6°	110.8°
C4	C3	H6	110.6°	110.7°
C4	C5	C1	102.1°	106.6°
C4	C5	C6	115.4°	110.0°
C5	C4	H7	110.9°	110.5°
C5	C4	H8	110.9°	110.5°
C4	C5	H1	108.1°	110.0°
C1	C5	C6	114.3°	110.0°
C1	C5	H1	107.9°	110.1°
C5	C1	H	108.4°	110.1°
C5	C6	C7	120.1°	119.5°
C5	C6	C14	120.8°	119.5°
C6	C5	H1	108.5°	110.0°
C6	C7	C8	121.2°	121.1°
C7	C6	C14	119.1°	121.0°
C6	C7	H9	119.4°	119.5°
C7	C8	C9	120.7°	119.5°
C8	C7	H9	119.4°	119.4°
C7	C8	H10	119.7°	120.3°
C8	C9	C10	124.3°	122.0°
C8	C9	C13	118.7°	119.4°
C9	C8	H10	119.6°	120.3°
C9	C10	N	124.0°	119.9°
C10	C9	C13	116.9°	118.6°
C9	C10	H11	118.0°	120.1°
C10	N	C11	117.8°	122.8°
N	C10	H11	118.0°	120.0°
N	C11	C12	124.1°	121.9°
N	C11	H12	117.9°	119.1°
C11	C12	C13	119.0°	118.7°
C11	C12	H13	120.5°	120.7°
C12	C11	H12	118.0°	119.1°
C12	C13	C9	118.2°	118.2°
C12	C13	C14	123.0°	122.2°
C13	C12	H13	120.5°	120.7°
C9	C13	C14	118.7°	119.5°
C13	C14	C6	121.5°	119.5°
C13	C14	H14	119.3°	120.3°
C6	C14	H14	119.3°	120.2°
H7	C4	H8	109.4°	110.4°
H5	C3	H6	109.5°	110.7°
H3	C2	H4	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	179.3°	179.9°
O	C	C1	C2	50.1°	20.3°
O	C	C1	C5	68.9°	96.8°
O	C	O1	H2	0.0°	0.0°
O	C	C1	H	170.4°	141.7°
O1	C	C1	C2	130.5°	159.6°
O1	C	C1	C5	110.4°	83.2°
O1	C	C1	H	10.2°	38.2°
C	C1	C2	C5	123.7°	119.3°
C	C1	C2	H	120.5°	121.4°
C	C1	C2	C3	118.2°	142.9°
C	C1	C5	C4	94.7°	119.2°
C	C1	C5	H	120.9°	121.4°
C	C1	C5	C6	30.7°	0.0°
C	C1	C5	H1	151.5°	121.5°
C1	C	O1	H2	179.3°	180.0°
C	C1	C2	H3	1.3°	24.2°
C	C1	C2	H4	122.2°	98.5°
C1	C2	C3	H3	119.6°	118.7°
C1	C2	C3	H4	119.5°	118.7°
C1	C2	C3	C4	20.6°	38.0°
C2	C1	C5	C4	28.5°	0.0°
C2	C1	C5	H	115.9°	119.3°
C2	C1	C5	C6	153.9°	119.3°
C2	C1	C5	H1	85.3°	119.3°
C1	C2	C3	H5	139.8°	80.4°
C1	C2	C3	H6	98.7°	156.3°
C1	C2	H3	H4	121.4°	122.6°
C2	C3	C4	H5	119.2°	118.3°
C2	C3	C4	H6	119.3°	118.5°
C2	C3	C4	C5	38.9°	38.0°
C3	C2	C1	C5	5.5°	23.6°
C2	C3	C4	H7	80.1°	156.6°
C2	C3	C4	H8	158.0°	80.8°
C3	C2	C1	H	121.2°	95.7°
C2	C3	H5	H6	122.2°	123.5°
C3	C2	H3	H4	121.3°	122.6°
C3	C4	C5	H7	119.1°	118.7°
C3	C4	C5	H8	119.1°	118.8°
C3	C4	C5	C1	41.8°	23.6°
C3	C4	C5	C6	166.4°	142.9°
C3	C4	H7	H8	122.7°	122.7°
C3	C4	C5	H1	71.9°	95.7°
C4	C3	H5	H6	122.2°	123.2°
C4	C3	C2	H3	99.0°	80.7°
C4	C3	C2	H4	140.1°	156.6°
C4	C5	C1	C6	125.4°	119.3°
C4	C5	C1	H1	113.9°	119.3°
C4	C5	C6	H1	121.5°	121.4°
C4	C5	C6	C7	171.2°	47.7°
C4	C5	C6	C14	8.0°	132.0°
C5	C4	H7	H8	122.7°	122.6°
C4	C5	C1	H	144.4°	119.3°
C5	C4	C3	H5	158.2°	80.3°
C5	C4	C3	H6	80.3°	156.5°
C1	C5	C6	H1	120.5°	121.4°
C1	C5	C6	C7	70.7°	69.5°
C1	C5	C6	C14	110.1°	110.8°
C1	C5	C4	H7	77.3°	142.3°
C1	C5	C4	H8	160.8°	95.2°
C5	C1	C2	H3	125.0°	95.1°
C5	C1	C2	H4	114.1°	142.3°
C5	C6	C7	C14	179.2°	179.7°
C5	C6	C7	C8	178.4°	180.0°
C5	C6	C14	C13	178.2°	180.0°
C6	C5	C4	H7	47.3°	98.4°
C6	C5	C4	H8	74.5°	24.1°
C5	C6	C7	H9	1.6°	0.0°
C6	C5	C1	H	90.2°	121.4°
C5	C6	C14	H14	1.8°	0.0°
C6	C7	C8	H9	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C7	C6	C14	C13	1.0°	0.3°
C7	C6	C5	H1	49.7°	169.1°
C6	C7	C8	H10	179.9°	180.0°
C7	C6	C14	H14	179.1°	179.8°
C7	C8	C9	H10	180.0°	179.9°
C7	C8	C9	C10	178.1°	180.0°
C7	C8	C9	C13	0.9°	0.3°
C8	C7	C6	C14	0.8°	0.2°
C8	C9	C10	C13	179.0°	179.7°
C8	C9	C10	N	179.1°	179.9°
C8	C9	C13	C12	179.8°	179.7°
C8	C9	C13	C14	0.7°	0.3°
C9	C8	C7	H9	179.9°	179.9°
C8	C9	C10	H11	0.9°	0.1°
C9	C10	N	H11	180.0°	180.0°
C9	C10	N	C11	0.6°	0.6°
C10	C9	C13	C12	0.8°	0.0°
C10	C9	C13	C14	178.3°	180.0°
C10	C9	C8	H10	1.9°	0.1°
C10	N	C11	C12	0.6°	0.6°
N	C10	C9	C13	0.2°	0.3°
C10	N	C11	H12	179.4°	179.7°
N	C11	C12	H12	180.0°	179.6°
N	C11	C12	C13	0.0°	0.3°
C11	N	C10	H11	179.4°	179.4°
N	C11	C12	H13	180.0°	179.7°
C11	C12	C13	H13	180.0°	180.0°
C11	C12	C13	C9	0.7°	0.0°
C11	C12	C13	C14	178.3°	179.9°
C12	C13	C9	C14	179.1°	179.9°
C12	C13	C14	C6	178.9°	180.0°
C12	C13	C14	H14	1.1°	0.1°
C13	C12	C11	H12	180.0°	180.0°
C9	C13	C14	C6	0.2°	0.0°
C13	C9	C8	H10	179.1°	179.8°
C13	C9	C10	H11	179.8°	179.8°
C9	C13	C14	H14	179.8°	180.0°
C9	C13	C12	H13	179.3°	180.0°
C13	C14	C6	H14	180.0°	179.9°
C14	C13	C12	H13	1.7°	0.1°
C14	C6	C5	H1	129.5°	10.6°
C14	C6	C7	H9	179.2°	179.8°
H7	C4	C5	H1	169.0°	23.0°
H7	C4	C3	H5	39.1°	38.3°
H7	C4	C3	H6	160.6°	84.9°
H8	C4	C5	H1	47.1°	145.5°
H8	C4	C3	H5	82.7°	160.9°
H8	C4	C3	H6	38.7°	37.7°
H1	C5	C1	H	30.5°	0.0°
H9	C7	C8	H10	0.1°	0.0°
H	C1	C2	H3	119.2°	145.6°
H	C1	C2	H4	1.7°	22.9°
H5	C3	C2	H3	20.2°	161.0°
H5	C3	C2	H4	100.7°	38.3°
H6	C3	C2	H3	141.7°	37.6°
H6	C3	C2	H4	20.8°	85.0°
H13	C12	C11	H12	0.0°	0.1°

Release date:	2025-08-13
Definition date:	2025-08-04
Last modified:	2025-08-08
Release status:	REL
Processing site:	RCSB
Derived from:	7IJO