A1L16

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.53Å
C2	C	sing	1.51Å	1.53Å
C3	C	sing	1.53Å	1.56Å
C	O	sing	1.43Å	1.41Å
C1	C4	doub	1.39Å	1.40Å	Aromatic
C1	C5	sing	1.38Å	1.41Å	Aromatic
C2	C6	doub	1.39Å	1.39Å	Aromatic
C7	C2	sing	1.38Å	1.40Å	Aromatic
C8	C3	sing	1.53Å	1.54Å
C9	C3	sing	1.53Å	1.54Å
C10	C4	sing	1.40Å	1.41Å	Aromatic
C4	C6	sing	1.49Å	1.45Å
C5	C11	doub	1.38Å	1.41Å	Aromatic
C6	N	sing	1.33Å	1.34Å	Aromatic
C12	C7	doub	1.39Å	1.41Å	Aromatic
C13	C10	doub	1.38Å	1.41Å	Aromatic
C11	C13	sing	1.38Å	1.42Å	Aromatic
N	C14	doub	1.32Å	1.35Å	Aromatic
C14	C12	sing	1.38Å	1.41Å	Aromatic
C3	H	sing	1.09Å	1.10Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H6	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
O	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C2	99.4°	106.0°
C1	C	C3	112.9°	109.9°
C1	C	O	111.2°	110.5°
C	C1	C4	112.0°	107.5°
C	C1	C5	127.5°	132.2°
C2	C	C3	112.2°	110.1°
C2	C	O	112.1°	110.2°
C	C2	C6	111.9°	107.7°
C	C2	C7	129.1°	132.5°
C3	C	O	108.9°	110.1°
C	C3	C8	114.7°	109.5°
C	C3	C9	115.2°	109.5°
C	C3	H	104.9°	109.5°
C	O	H1	109.5°	113.9°
C4	C1	C5	120.5°	120.3°
C1	C4	C10	121.4°	119.4°
C1	C4	C6	107.8°	109.5°
C1	C5	C11	118.8°	120.0°
C1	C5	H2	120.6°	120.0°
C6	C2	C7	119.0°	119.8°
C2	C6	C4	108.8°	109.3°
C2	C6	N	125.4°	119.8°
C2	C7	C12	117.0°	118.4°
C2	C7	H3	121.5°	120.8°
C8	C3	C9	110.8°	109.5°
C8	C3	H	105.0°	109.4°
C3	C8	H6	109.5°	109.5°
C3	C8	H4	109.5°	109.5°
C3	C8	H5	109.5°	109.5°
C9	C3	H	105.0°	109.5°
C3	C9	H9	109.5°	109.5°
C3	C9	H7	109.5°	109.5°
C3	C9	H8	109.5°	109.4°
C10	C4	C6	130.8°	131.1°
C4	C10	C13	118.5°	120.0°
C4	C10	H10	120.7°	120.0°
C4	C6	N	125.8°	130.9°
C5	C11	C13	120.5°	120.1°
C11	C5	H2	120.6°	120.0°
C5	C11	H11	119.7°	119.9°
C6	N	C14	115.6°	121.8°
C7	C12	C14	119.2°	119.1°
C12	C7	H3	121.5°	120.8°
C7	C12	H12	120.4°	120.5°
C10	C13	C11	120.4°	120.2°
C13	C10	H10	120.8°	120.0°
C10	C13	H13	119.8°	119.9°
C13	C11	H11	119.7°	119.9°
C11	C13	H13	119.8°	119.9°
N	C14	C12	123.8°	121.1°
N	C14	H14	118.1°	119.5°
C14	C12	H12	120.4°	120.4°
C12	C14	H14	118.1°	119.4°
H6	C8	H4	109.4°	109.4°
H6	C8	H5	109.5°	109.5°
H4	C8	H5	109.4°	109.5°
H9	C9	H7	109.5°	109.5°
H9	C9	H8	109.5°	109.5°
H7	C9	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C2	C3	119.5°	118.8°
C1	C	C2	O	117.6°	119.6°
C1	C	C3	O	124.0°	121.9°
C	C1	C4	C5	179.8°	179.8°
C1	C	C2	C6	0.2°	0.4°
C1	C	C2	C7	179.8°	179.7°
C1	C	C3	C8	51.1°	172.8°
C1	C	C3	C9	79.3°	52.8°
C	C1	C4	C10	180.0°	179.7°
C	C1	C4	C6	0.1°	0.2°
C	C1	C5	C11	180.0°	179.7°
C1	C	C3	H	165.8°	67.2°
C	C1	C5	H2	0.0°	0.3°
C1	C	O	H1	180.0°	57.5°
C2	C	C3	O	124.7°	121.7°
C2	C	C1	C4	0.1°	0.3°
C2	C	C1	C5	179.7°	179.9°
C	C2	C6	C7	179.7°	180.0°
C2	C	C3	C8	60.2°	56.5°
C2	C	C3	C9	169.4°	63.6°
C	C2	C6	C4	0.2°	0.3°
C	C2	C6	N	180.0°	180.0°
C	C2	C7	C12	179.8°	180.0°
C2	C	C3	H	54.4°	176.4°
C	C2	C7	H3	0.2°	0.1°
C2	C	O	H1	69.7°	59.3°
C3	C	C1	C4	119.0°	119.3°
C3	C	C1	C5	61.2°	61.0°
C3	C	C2	C6	119.4°	119.1°
C3	C	C2	C7	60.3°	60.9°
C	C3	C8	C9	132.5°	120.1°
C	C3	C8	H	114.6°	120.0°
C	C3	C9	H	114.9°	120.0°
C	C3	C8	H6	180.0°	60.0°
C	C3	C8	H4	60.0°	180.0°
C	C3	C8	H5	60.0°	60.0°
C	C3	C9	H9	180.0°	60.0°
C	C3	C9	H7	60.0°	180.0°
C	C3	C9	H8	60.0°	60.1°
C3	C	O	H1	55.0°	179.0°
O	C	C1	C4	118.3°	119.0°
O	C	C1	C5	61.5°	60.7°
O	C	C2	C6	117.7°	119.2°
O	C	C2	C7	62.6°	60.8°
O	C	C3	C8	175.1°	65.2°
O	C	C3	C9	44.7°	174.7°
O	C	C3	H	70.2°	54.7°
C1	C4	C6	C2	0.2°	0.0°
C1	C4	C10	C6	179.9°	179.9°
C4	C1	C5	C11	0.2°	0.0°
C1	C4	C6	N	180.0°	179.7°
C1	C4	C10	C13	0.1°	0.1°
C4	C1	C5	H2	179.8°	180.0°
C1	C4	C10	H10	179.9°	179.9°
C5	C1	C4	C10	0.2°	0.0°
C5	C1	C4	C6	179.9°	180.0°
C1	C5	C11	H2	180.0°	179.9°
C1	C5	C11	C13	0.2°	0.1°
C1	C5	C11	H11	179.8°	180.0°
C2	C6	C4	C10	179.9°	179.9°
C2	C6	C4	N	179.8°	179.7°
C6	C2	C7	C12	0.2°	0.0°
C2	C6	N	C14	0.2°	0.0°
C6	C2	C7	H3	179.8°	180.0°
C7	C2	C6	C4	179.9°	179.8°
C7	C2	C6	N	0.2°	0.0°
C2	C7	C12	H3	180.0°	179.9°
C2	C7	C12	C14	0.0°	0.0°
C2	C7	C12	H12	179.9°	179.9°
C8	C3	C9	H	112.9°	120.0°
C3	C8	H6	H4	120.0°	120.0°
C3	C8	H6	H5	120.0°	120.0°
C3	C8	H4	H5	120.0°	120.0°
C8	C3	C9	H9	47.8°	180.0°
C8	C3	C9	H7	72.2°	59.9°
C8	C3	C9	H8	167.8°	60.0°
C9	C3	C8	H6	47.5°	60.0°
C9	C3	C8	H4	167.5°	60.0°
C9	C3	C8	H5	72.5°	180.0°
C3	C9	H9	H7	120.0°	120.0°
C3	C9	H9	H8	120.0°	120.0°
C3	C9	H7	H8	120.0°	119.9°
C10	C4	C6	N	0.1°	0.4°
C4	C10	C13	H10	180.0°	179.9°
C4	C10	C13	C11	0.0°	0.1°
C4	C10	C13	H13	180.0°	180.0°
C6	C4	C10	C13	180.0°	180.0°
C4	C6	N	C14	180.0°	179.7°
C6	C4	C10	H10	0.0°	0.2°
C5	C11	C13	C10	0.1°	0.1°
C5	C11	C13	H11	180.0°	179.9°
C5	C11	C13	H13	180.0°	180.0°
C6	N	C14	C12	0.1°	0.0°
C6	N	C14	H14	180.0°	180.0°
C7	C12	C14	N	0.0°	0.0°
C7	C12	C14	H12	180.0°	179.9°
C7	C12	C14	H14	180.0°	180.0°
C10	C13	C11	H13	180.0°	179.9°
C10	C13	C11	H11	179.9°	180.0°
C13	C11	C5	H2	179.9°	180.0°
C11	C13	C10	H10	180.0°	180.0°
N	C14	C12	H14	180.0°	180.0°
N	C14	C12	H12	180.0°	179.9°
C14	C12	C7	H3	179.9°	180.0°
H	C3	C8	H6	65.4°	180.0°
H	C3	C8	H4	54.6°	60.0°
H	C3	C8	H5	174.6°	60.0°
H	C3	C9	H9	65.1°	60.1°
H	C3	C9	H7	174.9°	60.0°
H	C3	C9	H8	54.9°	179.9°
H2	C5	C11	H11	0.2°	0.1°
H3	C7	C12	H12	0.1°	0.0°
H6	C8	H4	H5	120.0°	120.0°
H9	C9	H7	H8	120.0°	120.0°
H10	C10	C13	H13	0.0°	0.2°
H11	C11	C13	H13	0.0°	0.1°
H12	C12	C14	H14	0.0°	0.0°

Release date:	2024-06-19
Definition date:	2024-05-29
Last modified:	2024-06-14
Release status:	REL
Processing site:	PDBJ
Derived from:	8ZM1