A1L17

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.39Å	1.41Å	Aromatic
C7	C	sing	1.48Å	1.48Å
C	C5	doub	1.41Å	1.43Å	Aromatic
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	C12	sing	1.51Å	1.52Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C3	C4	doub	1.38Å	1.41Å	Aromatic
C4	C5	sing	1.39Å	1.42Å	Aromatic
C5	C14	sing	1.48Å	1.49Å
C12	C6	sing	1.51Å	1.52Å
C6	C7	sing	1.39Å	1.40Å	Aromatic
C6	C11	doub	1.38Å	1.41Å	Aromatic
C8	C7	doub	1.40Å	1.41Å	Aromatic
C9	C8	sing	1.38Å	1.41Å	Aromatic
C10	C9	doub	1.38Å	1.41Å	Aromatic
C11	C10	sing	1.38Å	1.41Å	Aromatic
C13	C12	sing	1.53Å	1.56Å
O	C12	sing	1.43Å	1.41Å
F	C13	sing	1.40Å	1.34Å
F1	C13	sing	1.40Å	1.33Å
F2	C13	sing	1.40Å	1.34Å
O1	C14	sing	1.35Å	1.34Å
C14	O2	doub	1.21Å	1.23Å
C15	O1	sing	1.45Å	1.42Å
C2	H	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C15	H8	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
O	H7	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C7	106.7°	109.5°
C1	C	C5	119.3°	119.2°
C	C1	C2	122.1°	120.4°
C	C1	C12	113.0°	107.5°
C7	C	C5	134.0°	131.2°
C	C7	C6	108.4°	109.4°
C	C7	C8	132.6°	131.2°
C	C5	C4	118.2°	119.7°
C	C5	C14	125.2°	120.1°
C2	C1	C12	124.9°	132.1°
C1	C2	C3	118.9°	120.3°
C1	C2	H	120.6°	119.8°
C1	C12	C6	99.5°	106.0°
C1	C12	C13	112.8°	110.1°
C1	C12	O	110.3°	110.1°
C2	C3	C4	119.8°	120.3°
C3	C2	H	120.6°	119.8°
C2	C3	H1	120.1°	119.9°
C3	C4	C5	121.7°	120.1°
C4	C3	H1	120.0°	119.8°
C3	C4	H2	119.1°	120.0°
C4	C5	C14	116.6°	120.2°
C5	C4	H2	119.2°	119.9°
C5	C14	O1	111.5°	120.0°
C5	C14	O2	125.0°	120.0°
C12	C6	C7	112.3°	107.5°
C12	C6	C11	125.8°	132.2°
C6	C12	C13	113.4°	110.1°
C6	C12	O	110.1°	110.2°
C7	C6	C11	121.8°	120.3°
C6	C7	C8	119.1°	119.3°
C6	C11	C10	118.9°	120.0°
C6	C11	H6	120.6°	119.9°
C7	C8	C9	119.7°	119.9°
C7	C8	H3	120.2°	120.0°
C8	C9	C10	120.6°	120.3°
C9	C8	H3	120.1°	120.0°
C8	C9	H4	119.7°	119.8°
C9	C10	C11	120.0°	120.2°
C10	C9	H4	119.7°	119.9°
C9	C10	H5	120.0°	119.9°
C11	C10	H5	120.0°	119.9°
C10	C11	H6	120.5°	120.0°
C13	C12	O	110.3°	110.2°
C12	C13	F	110.7°	109.5°
C12	C13	F1	111.0°	109.5°
C12	C13	F2	110.9°	109.5°
C12	O	H7	109.5°	114.0°
F	C13	F1	108.1°	109.5°
F	C13	F2	107.8°	109.4°
F1	C13	F2	108.2°	109.5°
O1	C14	O2	123.5°	120.0°
C14	O1	C15	119.2°	117.0°
O1	C15	H8	109.5°	109.4°
O1	C15	H10	109.5°	109.5°
O1	C15	H9	109.5°	109.5°
H8	C15	H10	109.5°	109.5°
H8	C15	H9	109.5°	109.5°
H10	C15	H9	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C7	C5	179.9°	179.3°
C	C1	C2	C12	179.5°	179.7°
C	C1	C2	C3	0.2°	0.3°
C1	C	C5	C4	0.1°	0.6°
C1	C	C5	C14	179.9°	179.7°
C	C1	C12	C6	0.5°	0.3°
C1	C	C7	C6	0.2°	0.1°
C1	C	C7	C8	179.9°	179.9°
C	C1	C12	C13	121.0°	119.4°
C	C1	C12	O	115.2°	118.9°
C	C1	C2	H	179.9°	179.7°
C7	C	C1	C2	179.9°	180.0°
C7	C	C1	C12	0.3°	0.2°
C7	C	C5	C4	180.0°	179.8°
C7	C	C5	C14	0.0°	0.5°
C	C7	C6	C12	0.5°	0.1°
C	C7	C6	C8	179.8°	180.0°
C	C7	C6	C11	179.8°	180.0°
C	C7	C8	C9	179.9°	180.0°
C	C7	C8	H3	0.1°	0.0°
C5	C	C1	C2	0.0°	0.6°
C5	C	C1	C12	179.6°	179.6°
C	C5	C4	C3	0.2°	0.3°
C	C5	C4	C14	180.0°	179.7°
C5	C	C7	C6	180.0°	179.4°
C5	C	C7	C8	0.3°	0.6°
C	C5	C14	O1	143.5°	130.7°
C	C5	C14	O2	37.9°	49.3°
C	C5	C4	H2	179.8°	179.7°
C1	C2	C3	H	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C12	C6	179.9°	180.0°
C2	C1	C12	C13	59.4°	60.8°
C2	C1	C12	O	64.4°	60.9°
C1	C2	C3	H1	179.9°	180.0°
C12	C1	C2	C3	179.7°	180.0°
C1	C12	C6	C13	120.1°	119.1°
C1	C12	C6	O	115.9°	119.2°
C1	C12	C6	C7	0.6°	0.2°
C1	C12	C6	C11	179.9°	179.8°
C1	C12	C13	O	123.9°	121.7°
C1	C12	C13	F	53.3°	60.0°
C1	C12	C13	F1	173.4°	180.0°
C1	C12	C13	F2	66.3°	60.0°
C12	C1	C2	H	0.3°	0.0°
C1	C12	O	H7	180.0°	180.0°
C2	C3	C4	H1	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H2	179.9°	180.0°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C14	179.8°	180.0°
C4	C3	C2	H	179.9°	180.0°
C4	C5	C14	O1	36.6°	49.0°
C4	C5	C14	O2	142.1°	131.0°
C5	C4	C3	H1	180.0°	180.0°
C5	C14	O1	O2	178.7°	180.0°
C5	C14	O1	C15	169.4°	180.0°
C14	C5	C4	H2	0.2°	0.0°
C12	C6	C7	C11	179.3°	179.9°
C12	C6	C7	C8	179.7°	179.9°
C12	C6	C11	C10	179.6°	179.9°
C6	C12	C13	O	123.9°	121.7°
C6	C12	C13	F	58.9°	56.6°
C6	C12	C13	F1	61.2°	63.4°
C6	C12	C13	F2	178.5°	176.6°
C12	C6	C11	H6	0.4°	0.1°
C6	C12	O	H7	71.1°	63.4°
C6	C7	C8	C9	0.3°	0.0°
C7	C6	C11	C10	0.4°	0.0°
C7	C6	C12	C13	120.7°	119.4°
C7	C6	C12	O	115.3°	118.9°
C6	C7	C8	H3	179.7°	180.0°
C7	C6	C11	H6	179.6°	180.0°
C11	C6	C7	C8	0.4°	0.0°
C6	C11	C10	C9	0.2°	0.1°
C6	C11	C10	H6	180.0°	180.0°
C11	C6	C12	C13	60.1°	60.7°
C11	C6	C12	O	64.0°	61.0°
C6	C11	C10	H5	179.8°	180.0°
C7	C8	C9	H3	180.0°	180.0°
C7	C8	C9	C10	0.0°	0.0°
C7	C8	C9	H4	179.9°	180.0°
C8	C9	C10	H4	180.0°	180.0°
C8	C9	C10	C11	0.0°	0.1°
C8	C9	C10	H5	180.0°	180.0°
C9	C10	C11	H5	180.0°	179.9°
C10	C9	C8	H3	179.9°	179.9°
C9	C10	C11	H6	179.8°	180.0°
C11	C10	C9	H4	180.0°	180.0°
C12	C13	F	F1	121.8°	120.1°
C12	C13	F	F2	121.4°	120.0°
C12	C13	F1	F2	121.9°	120.0°
C13	C12	O	H7	54.7°	58.3°
O	C12	C13	F	177.2°	178.3°
O	C12	C13	F1	62.7°	58.3°
O	C12	C13	F2	57.6°	61.7°
F	C13	F1	F2	116.5°	120.0°
C14	O1	C15	H8	180.0°	60.0°
C14	O1	C15	H10	60.0°	60.0°
C14	O1	C15	H9	60.0°	180.0°
O2	C14	O1	C15	9.3°	0.0°
O1	C15	H8	H10	120.0°	120.0°
O1	C15	H8	H9	120.0°	120.0°
O1	C15	H10	H9	120.0°	120.0°
H	C2	C3	H1	0.1°	0.1°
H1	C3	C4	H2	0.0°	0.0°
H3	C8	C9	H4	0.1°	0.0°
H4	C9	C10	H5	0.0°	0.0°
H5	C10	C11	H6	0.2°	0.1°
H8	C15	H10	H9	120.0°	120.0°

Release date:	2024-06-19
Definition date:	2024-05-29
Last modified:	2024-06-14
Release status:	REL
Processing site:	PDBJ
Derived from:	8ZM2