A1LYC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C8	sing	1.74Å	1.74Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.53Å	1.53Å
C7	C6	doub	1.38Å	1.38Å	Aromatic
C10	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.51Å	1.52Å
C2	C4	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C4	C11	sing	1.51Å	1.53Å
C11	O1	doub	1.21Å	1.23Å
C11	N1	sing	1.35Å	1.36Å
N1	C12	sing	1.39Å	1.35Å
C12	S1	sing	1.71Å	1.84Å	Aromatic
C12	N2	doub	1.30Å	1.31Å	Aromatic
S1	C14	sing	1.76Å	1.85Å	Aromatic
N2	C13	sing	1.32Å	1.39Å	Aromatic
C13	C14	doub	1.33Å	1.34Å	Aromatic
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
N1	H13	sing	0.97Å	1.00Å
C4	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C8	C9	119.3°	120.0°
CL1	C8	C7	119.4°	120.0°
C9	C8	C7	121.3°	120.0°
C8	C9	C10	119.1°	120.0°
C8	C9	H11	120.4°	120.1°
C8	C7	C6	119.1°	120.0°
C8	C7	H10	120.4°	120.0°
C9	C10	C5	121.3°	120.0°
C10	C9	H11	120.4°	120.0°
C9	C10	H12	119.3°	120.0°
C1	C2	C4	111.9°	109.5°
C1	C2	C3	110.0°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.5°	109.4°
C1	C2	H4	107.9°	109.5°
C7	C6	C5	121.4°	120.0°
C7	C6	H9	119.3°	120.0°
C6	C7	H10	120.5°	120.0°
C10	C5	C6	117.8°	120.0°
C10	C5	C4	121.7°	120.0°
C5	C10	H12	119.4°	120.0°
C6	C5	C4	120.5°	120.0°
C5	C6	H9	119.3°	120.0°
C5	C4	C2	114.3°	109.5°
C5	C4	C11	108.1°	109.5°
C5	C4	H8	106.9°	109.5°
C4	C2	C3	111.2°	109.5°
C2	C4	C11	113.5°	109.5°
C4	C2	H4	107.7°	109.5°
C2	C4	H8	106.7°	109.4°
C3	C2	H4	107.9°	109.4°
C2	C3	H6	109.5°	109.4°
C2	C3	H7	109.4°	109.5°
C2	C3	H5	109.5°	109.5°
C4	C11	O1	121.9°	120.0°
C4	C11	N1	114.2°	120.0°
C11	C4	H8	106.8°	109.5°
O1	C11	N1	123.8°	120.0°
C11	N1	C12	127.1°	120.0°
C11	N1	H13	116.4°	120.0°
N1	C12	S1	126.0°	124.9°
N1	C12	N2	121.6°	125.0°
C12	N1	H13	116.5°	120.0°
S1	C12	N2	112.4°	110.1°
C12	S1	C14	85.7°	90.3°
C12	N2	C13	115.5°	116.9°
S1	C14	C13	112.1°	108.0°
S1	C14	H15	124.0°	126.0°
N2	C13	C14	114.3°	114.6°
N2	C13	H14	122.8°	122.7°
C14	C13	H14	122.9°	122.7°
C13	C14	H15	124.0°	126.0°
H2	C1	H3	109.4°	109.5°
H2	C1	H1	109.5°	109.5°
H3	C1	H1	109.4°	109.5°
H6	C3	H7	109.5°	109.5°
H6	C3	H5	109.5°	109.5°
H7	C3	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C8	C9	C7	179.9°	179.8°
CL1	C8	C9	C10	179.8°	180.0°
CL1	C8	C7	C6	180.0°	179.7°
CL1	C8	C7	H10	0.0°	0.2°
CL1	C8	C9	H11	0.2°	0.3°
C8	C9	C10	H11	180.0°	179.7°
C9	C8	C7	C6	0.0°	0.1°
C8	C9	C10	C5	0.3°	0.5°
C9	C8	C7	H10	179.9°	180.0°
C8	C9	C10	H12	179.7°	180.0°
C7	C8	C9	C10	0.3°	0.2°
C8	C7	C6	H10	180.0°	180.0°
C8	C7	C6	C5	0.1°	0.0°
C8	C7	C6	H9	179.9°	180.0°
C7	C8	C9	H11	179.7°	179.9°
C9	C10	C5	H12	180.0°	179.5°
C9	C10	C5	C6	0.2°	0.5°
C9	C10	C5	C4	179.2°	179.7°
C1	C2	C4	C5	47.9°	54.4°
C1	C2	C4	C3	123.4°	120.0°
C1	C2	C4	H4	118.5°	120.0°
C1	C2	C3	H4	117.5°	119.9°
C1	C2	C4	C11	172.6°	174.5°
C2	C1	H2	H3	120.0°	120.1°
C2	C1	H2	H1	120.0°	119.9°
C2	C1	H3	H1	120.0°	120.0°
C1	C2	C3	H6	180.0°	52.8°
C1	C2	C3	H7	60.0°	172.8°
C1	C2	C3	H5	60.0°	67.2°
C1	C2	C4	H8	70.1°	65.6°
C7	C6	C5	C10	0.1°	0.2°
C7	C6	C5	H9	180.0°	180.0°
C7	C6	C5	C4	179.4°	180.0°
C10	C5	C6	C4	179.3°	179.8°
C10	C5	C4	C2	51.5°	59.8°
C10	C5	C4	C11	76.0°	60.2°
C10	C5	C4	H8	169.3°	179.7°
C10	C5	C6	H9	179.9°	179.7°
C5	C10	C9	H11	179.7°	179.8°
C6	C5	C4	C2	127.9°	120.0°
C6	C5	C4	C11	104.7°	120.0°
C6	C5	C4	H8	10.0°	0.0°
C5	C6	C7	H10	179.9°	180.0°
C6	C5	C10	H12	179.8°	180.0°
C5	C4	C2	C11	124.7°	120.0°
C5	C4	C2	H8	118.0°	120.0°
C5	C4	C2	C3	171.3°	174.4°
C5	C4	C11	H8	114.8°	120.0°
C5	C4	C11	O1	96.4°	13.2°
C5	C4	C11	N1	82.1°	166.8°
C5	C4	C2	H4	70.6°	65.6°
C4	C5	C6	H9	0.6°	0.0°
C4	C5	C10	H12	0.8°	0.2°
C4	C2	C3	H4	118.0°	120.0°
C2	C4	C11	H8	117.2°	119.9°
C2	C4	C11	O1	31.5°	106.9°
C2	C4	C11	N1	150.0°	73.1°
C4	C2	C1	H2	180.0°	60.0°
C4	C2	C1	H3	60.0°	180.0°
C4	C2	C1	H1	60.0°	60.0°
C4	C2	C3	H6	55.5°	67.3°
C4	C2	C3	H7	175.5°	52.7°
C4	C2	C3	H5	64.5°	172.8°
C3	C2	C4	C11	64.0°	65.5°
C3	C2	C1	H2	55.9°	60.1°
C3	C2	C1	H3	175.9°	60.0°
C3	C2	C1	H1	64.1°	180.0°
C2	C3	H6	H7	120.0°	120.0°
C2	C3	H6	H5	120.0°	120.0°
C2	C3	H7	H5	120.0°	120.0°
C3	C2	C4	H8	53.4°	54.4°
C4	C11	O1	N1	178.4°	180.0°
C4	C11	N1	C12	168.4°	176.4°
C11	C4	C2	H4	54.1°	54.4°
C4	C11	N1	H13	11.6°	3.6°
O1	C11	N1	C12	13.1°	3.6°
O1	C11	N1	H13	166.9°	176.4°
O1	C11	C4	H8	148.8°	133.2°
C11	N1	C12	H13	180.0°	180.0°
C11	N1	C12	S1	8.2°	180.0°
C11	N1	C12	N2	174.3°	0.1°
N1	C11	C4	H8	32.7°	46.8°
N1	C12	S1	N2	177.7°	179.9°
N1	C12	S1	C14	179.0°	179.9°
N1	C12	N2	C13	179.7°	180.0°
S1	C12	N2	C13	1.9°	0.0°
C12	S1	C14	C13	0.3°	0.0°
S1	C12	N1	H13	171.8°	0.0°
C12	S1	C14	H15	179.7°	180.0°
N2	C12	S1	C14	1.2°	0.0°
C12	N2	C13	C14	1.7°	0.0°
N2	C12	N1	H13	5.8°	179.9°
C12	N2	C13	H14	178.3°	180.0°
S1	C14	C13	N2	0.6°	0.0°
S1	C14	C13	H15	180.0°	179.9°
S1	C14	C13	H14	179.4°	180.0°
N2	C13	C14	H14	180.0°	180.0°
N2	C13	C14	H15	179.4°	180.0°
H2	C1	H3	H1	120.0°	120.0°
H2	C1	C2	H4	61.6°	180.0°
H3	C1	C2	H4	58.4°	60.0°
H1	C1	C2	H4	178.3°	60.1°
H4	C2	C3	H6	62.4°	172.7°
H4	C2	C3	H7	57.5°	67.3°
H4	C2	C3	H5	177.5°	52.7°
H4	C2	C4	H8	171.4°	174.4°
H6	C3	H7	H5	120.0°	120.0°
H9	C6	C7	H10	0.1°	0.0°
H11	C9	C10	H12	0.3°	0.3°
H14	C13	C14	H15	0.6°	0.0°

Release date:	2025-04-02
Definition date:	2024-02-16
Last modified:	2025-03-28
Release status:	REL
Processing site:	PDBJ
Derived from:	8Y6W