A1CLR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.21Å	1.21Å
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	1.48Å
C4	C5	sing	1.54Å	1.53Å
C5	C1	sing	1.54Å	1.55Å
C6	C5	sing	1.51Å	1.52Å
C6	C7	doub	1.37Å	1.40Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.37Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	N	sing	1.37Å	1.36Å	Aromatic
N	N1	sing	1.40Å	1.36Å	Aromatic
N1	C11	doub	1.30Å	1.32Å	Aromatic
C11	C12	sing	1.46Å	1.41Å	Aromatic
C12	C6	sing	1.40Å	1.40Å	Aromatic
C10	C12	doub	1.41Å	1.41Å	Aromatic
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C5	H1	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
O1	H3	sing	0.97Å	0.95Å
C1	H	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
N	H2	sing	0.97Å	1.00Å
C9	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	123.6°	120.0°
O	C	C1	122.8°	120.0°
O1	C	C1	113.6°	120.0°
C	O1	H3	109.5°	117.0°
C	C1	C2	116.1°	110.1°
C	C1	C5	114.3°	110.1°
C	C1	H	107.6°	110.1°
C1	C2	C3	105.2°	104.2°
C2	C1	C5	104.1°	106.6°
C2	C1	H	107.1°	110.0°
C1	C2	H4	110.6°	110.5°
C1	C2	H5	110.6°	110.5°
C2	C3	C4	102.8°	102.8°
C2	C3	H6	111.1°	110.8°
C2	C3	H7	111.1°	110.9°
C3	C2	H4	110.5°	110.5°
C3	C2	H5	110.5°	110.5°
C3	C4	C5	102.2°	104.2°
C3	C4	H8	111.2°	110.5°
C3	C4	H9	111.2°	110.6°
C4	C3	H6	111.1°	110.8°
C4	C3	H7	111.1°	110.7°
C4	C5	C1	104.2°	106.6°
C4	C5	C6	114.7°	110.1°
C5	C4	H8	111.3°	110.4°
C5	C4	H9	111.3°	110.5°
C4	C5	H1	107.3°	110.1°
C1	C5	C6	115.4°	110.0°
C1	C5	H1	107.1°	110.0°
C5	C1	H	107.1°	110.0°
C5	C6	C7	122.1°	120.2°
C5	C6	C12	120.3°	120.2°
C6	C5	H1	107.5°	110.0°
C6	C7	C8	121.7°	120.6°
C7	C6	C12	117.6°	119.6°
C6	C7	H10	119.2°	119.7°
C7	C8	C9	120.9°	120.8°
C8	C7	H10	119.2°	119.7°
C7	C8	H11	119.5°	119.6°
C8	C9	C10	118.2°	119.8°
C9	C8	H11	119.5°	119.6°
C8	C9	H12	120.9°	120.1°
C9	C10	N	132.3°	133.9°
C9	C10	C12	121.3°	119.4°
C10	C9	H12	120.9°	120.1°
C10	N	N1	111.6°	109.1°
N	C10	C12	106.4°	106.7°
C10	N	H2	124.2°	125.4°
N	N1	C11	106.1°	110.1°
N1	N	H2	124.2°	125.5°
N1	C11	C12	111.5°	107.8°
N1	C11	H13	124.3°	126.1°
C11	C12	C6	135.2°	134.0°
C11	C12	C10	104.5°	106.3°
C12	C11	H13	124.2°	126.2°
C6	C12	C10	120.3°	119.7°
H8	C4	H9	109.5°	110.4°
H6	C3	H7	109.5°	110.7°
H4	C2	H5	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	178.9°	179.9°
O	C	C1	C2	143.0°	18.3°
O	C	C1	C5	95.7°	98.9°
O	C	O1	H3	0.0°	0.0°
O	C	C1	H	23.1°	139.7°
O1	C	C1	C2	38.0°	161.7°
O1	C	C1	C5	83.2°	81.2°
O1	C	C1	H	158.0°	40.2°
C	C1	C2	C5	126.5°	119.3°
C	C1	C2	H	120.2°	121.5°
C	C1	C2	C3	137.8°	142.9°
C	C1	C5	C4	111.0°	119.3°
C	C1	C5	H	119.1°	121.4°
C	C1	C5	C6	15.8°	0.0°
C	C1	C5	H1	135.5°	121.4°
C1	C	O1	H3	178.9°	180.0°
C	C1	C2	H4	18.5°	24.2°
C	C1	C2	H5	102.9°	98.4°
C1	C2	C3	H4	119.3°	118.7°
C1	C2	C3	H5	119.4°	118.7°
C1	C2	C3	C4	36.1°	37.9°
C2	C1	C5	C4	16.7°	0.1°
C2	C1	C5	H	113.3°	119.3°
C2	C1	C5	C6	143.4°	119.4°
C2	C1	C5	H1	96.9°	119.3°
C1	C2	C3	H6	155.0°	80.4°
C1	C2	C3	H7	82.8°	156.3°
C1	C2	H4	H5	122.0°	122.6°
C2	C3	C4	H6	118.9°	118.4°
C2	C3	C4	H7	118.9°	118.5°
C2	C3	C4	C5	46.6°	38.0°
C3	C2	C1	C5	11.3°	23.6°
C2	C3	C4	H8	72.3°	156.6°
C2	C3	C4	H9	165.4°	80.8°
C3	C2	C1	H	102.0°	95.7°
C2	C3	H6	H7	123.1°	123.5°
C3	C2	H4	H5	122.0°	122.6°
C3	C4	C5	H8	118.8°	118.7°
C3	C4	C5	H9	118.8°	118.8°
C3	C4	C5	C1	39.3°	23.7°
C3	C4	C5	C6	166.5°	142.9°
C3	C4	H8	H9	123.3°	122.7°
C3	C4	C5	H1	74.1°	95.7°
C4	C3	H6	H7	123.0°	123.2°
C4	C3	C2	H4	83.2°	80.7°
C4	C3	C2	H5	155.5°	156.6°
C4	C5	C1	C6	126.7°	119.3°
C4	C5	C1	H1	113.6°	119.4°
C4	C5	C6	H1	119.3°	121.5°
C4	C5	C6	C7	23.0°	52.6°
C4	C5	C6	C12	155.8°	127.3°
C5	C4	H8	H9	123.4°	122.5°
C4	C5	C1	H	130.0°	119.3°
C5	C4	C3	H6	165.5°	80.4°
C5	C4	C3	H7	72.4°	156.5°
C1	C5	C6	H1	119.5°	121.4°
C1	C5	C6	C7	98.2°	64.5°
C1	C5	C6	C12	83.0°	115.5°
C1	C5	C4	H8	79.5°	142.4°
C1	C5	C4	H9	158.2°	95.2°
C5	C1	C2	H4	108.0°	95.1°
C5	C1	C2	H5	130.6°	142.3°
C5	C6	C7	C12	178.8°	180.0°
C5	C6	C7	C8	179.9°	179.9°
C5	C6	C12	C11	1.0°	0.0°
C5	C6	C12	C10	179.1°	179.9°
C6	C5	C4	H8	47.7°	98.4°
C6	C5	C4	H9	74.7°	24.1°
C5	C6	C7	H10	0.2°	0.0°
C6	C5	C1	H	103.3°	121.4°
C6	C7	C8	H10	180.0°	179.9°
C6	C7	C8	C9	1.2°	0.1°
C7	C6	C12	C11	177.8°	180.0°
C7	C6	C12	C10	0.2°	0.0°
C7	C6	C5	H1	142.3°	174.1°
C6	C7	C8	H11	178.8°	180.0°
C7	C8	C9	H11	180.0°	179.8°
C7	C8	C9	C10	0.4°	0.1°
C8	C7	C6	C12	1.0°	0.1°
C7	C8	C9	H12	179.6°	179.9°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	N	178.3°	180.0°
C8	C9	C10	C12	0.4°	0.0°
C9	C8	C7	H10	178.8°	180.0°
C9	C10	N	C12	178.8°	180.0°
C9	C10	N	N1	179.3°	180.0°
C9	C10	C12	C11	179.0°	180.0°
C9	C10	C12	C6	0.5°	0.0°
C10	C9	C8	H11	179.5°	179.9°
C9	C10	N	H2	0.7°	0.1°
C10	N	N1	H2	180.0°	179.9°
C10	N	N1	C11	0.7°	0.0°
N	C10	C12	C11	0.1°	0.0°
N	C10	C12	C6	178.5°	180.0°
N	C10	C9	H12	1.7°	0.1°
N	N1	C11	C12	0.7°	0.1°
N1	N	C10	C12	0.5°	0.0°
N	N1	C11	H13	179.3°	180.0°
N1	C11	C12	H13	180.0°	179.9°
N1	C11	C12	C6	178.6°	180.0°
N1	C11	C12	C10	0.4°	0.1°
C11	N1	N	H2	179.3°	179.9°
C11	C12	C6	C10	178.0°	180.0°
C12	C6	C5	H1	36.5°	5.9°
C12	C6	C7	H10	179.0°	180.0°
C6	C12	C11	H13	1.4°	0.0°
C10	C12	C11	H13	179.6°	180.0°
C12	C10	N	H2	179.5°	179.9°
C12	C10	C9	H12	179.6°	179.9°
H8	C4	C5	H1	167.1°	23.0°
H8	C4	C3	H6	46.7°	38.3°
H8	C4	C3	H7	168.8°	84.9°
H9	C4	C5	H1	44.8°	145.5°
H9	C4	C3	H6	75.6°	160.9°
H9	C4	C3	H7	46.5°	37.7°
H1	C5	C1	H	16.4°	0.0°
H10	C7	C8	H11	1.2°	0.1°
H11	C8	C9	H12	0.4°	0.0°
H	C1	C2	H4	138.7°	145.7°
H	C1	C2	H5	17.3°	23.0°
H6	C3	C2	H4	35.7°	160.9°
H6	C3	C2	H5	85.6°	38.3°
H7	C3	C2	H4	157.9°	37.6°
H7	C3	C2	H5	36.5°	85.0°

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