XM6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C11	sing	1.35Å	1.32Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.39Å	1.41Å	Aromatic
C12	C13	sing	1.39Å	1.37Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
C13	O	sing	1.36Å	1.33Å
C13	C8	doub	1.39Å	1.42Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.51Å	1.52Å
C7	N2	sing	1.46Å	1.47Å
N2	C1	sing	1.39Å	1.41Å
N1	C1	doub	1.32Å	1.35Å	Aromatic
N1	C2	sing	1.32Å	1.34Å	Aromatic
C1	C5	sing	1.40Å	1.43Å	Aromatic
N3	C14	doub	1.32Å	1.33Å	Aromatic
N3	C6	sing	1.33Å	1.35Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C2	C3	doub	1.38Å	1.41Å	Aromatic
C5	C6	sing	1.48Å	1.51Å
C5	C4	doub	1.40Å	1.42Å	Aromatic
C6	C17	doub	1.39Å	1.42Å	Aromatic
C15	C16	doub	1.39Å	1.41Å	Aromatic
C17	C16	sing	1.38Å	1.40Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
N2	H9	sing	0.97Å	1.00Å
C9	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
O	H12	sing	0.97Å	0.95Å
C14	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C11	C12	115.2°	120.0°
F	C11	C10	121.5°	120.0°
C12	C11	C10	123.3°	120.0°
C11	C12	C13	116.9°	119.9°
C11	C12	H11	121.6°	120.0°
C11	C10	C9	118.7°	120.1°
C11	C10	H4	120.7°	120.0°
C12	C13	O	115.2°	120.0°
C12	C13	C8	121.7°	119.9°
C13	C12	H11	121.5°	120.1°
C10	C9	C8	118.9°	120.1°
C9	C10	H4	120.6°	120.0°
C10	C9	H10	120.6°	119.9°
O	C13	C8	123.1°	120.1°
C13	O	H12	109.5°	114.0°
C13	C8	C9	120.4°	120.0°
C13	C8	C7	122.0°	120.0°
C9	C8	C7	117.6°	120.0°
C8	C9	H10	120.5°	120.0°
C8	C7	N2	112.0°	109.5°
C8	C7	H2	108.8°	109.5°
C8	C7	H3	108.9°	109.5°
C7	N2	C1	120.0°	120.1°
N2	C7	H2	108.9°	109.5°
N2	C7	H3	108.8°	109.4°
C7	N2	H9	106.8°	120.0°
N2	C1	N1	120.8°	119.7°
N2	C1	C5	118.8°	119.8°
C1	N2	H9	106.8°	119.9°
C1	N1	C2	120.5°	121.7°
N1	C1	C5	120.5°	120.5°
N1	C2	C3	122.6°	121.1°
N1	C2	H7	118.7°	119.5°
C1	C5	C6	120.9°	120.6°
C1	C5	C4	118.6°	118.8°
C14	N3	C6	121.6°	121.6°
N3	C14	C15	120.5°	120.9°
N3	C14	H13	119.7°	119.5°
N3	C6	C5	119.9°	119.7°
N3	C6	C17	120.0°	120.5°
C14	C15	C16	120.9°	119.4°
C14	C15	H5	119.5°	120.3°
C15	C14	H13	119.7°	119.6°
C2	C3	C4	118.3°	119.5°
C3	C2	H7	118.7°	119.4°
C2	C3	H8	120.8°	120.3°
C6	C5	C4	120.5°	120.6°
C5	C6	C17	120.1°	119.8°
C5	C4	C3	119.5°	118.4°
C5	C4	H1	120.3°	120.8°
C6	C17	C16	119.9°	119.1°
C6	C17	H6	120.0°	120.5°
C15	C16	C17	117.0°	118.5°
C16	C15	H5	119.5°	120.3°
C15	C16	H14	121.5°	120.8°
C16	C17	H6	120.1°	120.4°
C17	C16	H14	121.5°	120.7°
C3	C4	H1	120.3°	120.8°
C4	C3	H8	120.9°	120.3°
H2	C7	H3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C11	C12	C10	179.0°	179.7°
F	C11	C12	C13	179.2°	180.0°
F	C11	C10	C9	178.7°	180.0°
F	C11	C10	H4	1.4°	0.1°
F	C11	C12	H11	0.8°	0.3°
C11	C12	C13	H11	180.0°	179.7°
C12	C11	C10	C9	0.3°	0.3°
C11	C12	C13	O	179.7°	180.0°
C11	C12	C13	C8	1.3°	0.0°
C12	C11	C10	H4	179.7°	179.8°
C10	C11	C12	C13	0.2°	0.3°
C11	C10	C9	H4	180.0°	179.9°
C11	C10	C9	C8	0.4°	0.1°
C11	C10	C9	H10	179.7°	179.9°
C10	C11	C12	H11	179.8°	180.0°
C12	C13	O	C8	178.3°	180.0°
C12	C13	C8	C9	2.0°	0.2°
C12	C13	C8	C7	179.8°	180.0°
C12	C13	O	H12	180.0°	90.1°
C10	C9	C8	C13	1.5°	0.2°
C10	C9	C8	H10	180.0°	180.0°
C10	C9	C8	C7	179.3°	180.0°
O	C13	C8	C9	179.8°	179.8°
O	C13	C8	C7	2.0°	0.0°
O	C13	C12	H11	0.3°	0.3°
C13	C8	C9	C7	177.8°	179.8°
C13	C8	C7	N2	95.4°	80.0°
C13	C8	C7	H2	25.0°	160.0°
C13	C8	C7	H3	144.2°	40.0°
C13	C8	C9	H10	178.5°	179.8°
C8	C13	C12	H11	178.6°	179.8°
C8	C13	O	H12	1.7°	89.9°
C9	C8	C7	N2	82.3°	100.3°
C9	C8	C7	H2	157.3°	19.8°
C9	C8	C7	H3	38.0°	139.8°
C8	C9	C10	H4	179.7°	180.0°
C8	C7	N2	H2	120.4°	120.0°
C8	C7	N2	H3	120.4°	120.0°
C8	C7	N2	C1	107.7°	180.0°
C8	C7	H2	H3	118.9°	120.0°
C8	C7	N2	H9	130.8°	0.0°
C7	C8	C9	H10	0.7°	0.0°
C7	N2	C1	H9	121.5°	180.0°
C7	N2	C1	N1	8.2°	5.2°
C7	N2	C1	C5	171.6°	174.7°
N2	C7	H2	H3	118.8°	120.0°
N2	C1	N1	C5	179.8°	180.0°
N2	C1	N1	C2	179.9°	180.0°
N2	C1	C5	C6	0.3°	0.1°
N2	C1	C5	C4	179.6°	180.0°
C1	N2	C7	H2	12.7°	60.0°
C1	N2	C7	H3	132.0°	60.0°
C1	N1	C2	C3	0.1°	0.0°
N1	C1	C5	C6	179.5°	180.0°
N1	C1	C5	C4	0.2°	0.0°
C1	N1	C2	H7	179.9°	180.0°
N1	C1	N2	H9	129.7°	174.8°
C2	N1	C1	C5	0.3°	0.0°
N1	C2	C3	H7	180.0°	179.9°
N1	C2	C3	C4	0.8°	0.0°
N1	C2	C3	H8	179.2°	180.0°
C1	C5	C6	N3	19.0°	47.9°
C1	C5	C6	C4	179.3°	180.0°
C1	C5	C6	C17	160.6°	132.0°
C1	C5	C4	C3	1.0°	0.0°
C1	C5	C4	H1	179.0°	180.0°
C5	C1	N2	H9	50.2°	5.3°
N3	C14	C15	H13	180.0°	180.0°
C14	N3	C6	C5	179.6°	180.0°
C14	N3	C6	C17	0.1°	0.1°
N3	C14	C15	C16	0.3°	0.0°
N3	C14	C15	H5	179.8°	180.0°
C6	N3	C14	C15	0.4°	0.0°
N3	C6	C5	C17	179.6°	179.9°
N3	C6	C5	C4	160.3°	132.1°
N3	C6	C17	C16	0.5°	0.1°
N3	C6	C17	H6	179.5°	179.9°
C6	N3	C14	H13	179.6°	180.0°
C14	C15	C16	H5	180.0°	180.0°
C14	C15	C16	C17	0.3°	0.0°
C14	C15	C16	H14	179.7°	180.0°
C2	C3	C4	C5	1.3°	0.0°
C2	C3	C4	H8	180.0°	180.0°
C2	C3	C4	H1	178.7°	179.9°
C5	C6	C17	C16	179.9°	180.0°
C6	C5	C4	C3	179.7°	179.9°
C6	C5	C4	H1	0.4°	0.1°
C5	C6	C17	H6	0.1°	0.1°
C4	C5	C6	C17	20.1°	47.9°
C5	C4	C3	H1	180.0°	180.0°
C5	C4	C3	H8	178.7°	180.0°
C6	C17	C16	C15	0.6°	0.1°
C6	C17	C16	H6	180.0°	179.9°
C6	C17	C16	H14	179.4°	180.0°
C15	C16	C17	H14	180.0°	180.0°
C15	C16	C17	H6	179.4°	179.9°
C16	C15	C14	H13	179.8°	180.0°
C17	C16	C15	H5	179.7°	179.9°
C4	C3	C2	H7	179.2°	180.0°
H1	C4	C3	H8	1.3°	0.0°
H2	C7	N2	H9	108.8°	120.0°
H3	C7	N2	H9	10.5°	120.0°
H4	C10	C9	H10	0.3°	0.0°
H5	C15	C14	H13	0.2°	0.0°
H5	C15	C16	H14	0.3°	0.0°
H6	C17	C16	H14	0.6°	0.1°
H7	C2	C3	H8	0.9°	0.0°

Release date:	2023-12-13
Definition date:	2022-11-29
Last modified:	2023-12-08
Release status:	REL
Processing site:	RCSB
Derived from:	8F97