9MH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C9	doub	1.22Å	1.23Å
C6	C7	doub	1.36Å	1.36Å	Aromatic
C6	C5	sing	1.41Å	1.41Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C9	C8	sing	1.48Å	1.50Å
C9	C10	sing	1.48Å	1.49Å
C4	C5	doub	1.40Å	1.42Å	Aromatic
C4	C3	sing	1.36Å	1.36Å	Aromatic
C5	C16	sing	1.42Å	1.41Å	Aromatic
C8	N2	doub	1.32Å	1.33Å	Aromatic
N	C	sing	1.47Å	1.46Å
C3	C2	doub	1.40Å	1.39Å	Aromatic
C16	N2	sing	1.33Å	1.37Å	Aromatic
C16	C17	doub	1.41Å	1.41Å	Aromatic
C2	C17	sing	1.38Å	1.38Å	Aromatic
C2	N1	sing	1.40Å	1.42Å
C15	C10	doub	1.40Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
N1	C1	sing	1.35Å	1.35Å
O	C1	doub	1.21Å	1.23Å
C1	C	sing	1.51Å	1.53Å
C10	C11	sing	1.40Å	1.39Å	Aromatic
O2	C14	sing	1.36Å	1.37Å
C14	C13	doub	1.39Å	1.42Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.39Å	1.37Å	Aromatic
C13	F	sing	1.35Å	1.36Å
C12	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
O2	H6	sing	0.97Å	0.95Å
C15	H7	sing	1.08Å	1.08Å
C6	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N	H13	sing	1.01Å	1.00Å
N	H14	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C9	C8	119.1°	120.0°
O1	C9	C10	119.9°	120.0°
C7	C6	C5	120.2°	118.4°
C6	C7	C8	118.6°	119.8°
C6	C7	H2	120.7°	120.1°
C7	C6	H8	119.9°	120.8°
C6	C5	C4	124.1°	121.2°
C6	C5	C16	117.5°	119.1°
C5	C6	H8	119.9°	120.8°
C7	C8	C9	119.4°	119.3°
C7	C8	N2	124.2°	121.5°
C8	C7	H2	120.7°	120.0°
C8	C9	C10	121.0°	120.0°
C9	C8	N2	116.2°	119.2°
C9	C10	C15	118.6°	120.1°
C9	C10	C11	121.5°	120.1°
C5	C4	C3	120.9°	119.9°
C4	C5	C16	118.3°	119.8°
C5	C4	H3	119.6°	120.0°
C4	C3	C2	121.2°	120.9°
C3	C4	H3	119.6°	120.1°
C4	C3	H4	119.4°	119.6°
C5	C16	N2	121.8°	120.0°
C5	C16	C17	119.4°	119.2°
C8	N2	C16	117.6°	121.3°
N	C	C1	111.7°	109.4°
N	C	H11	108.9°	109.5°
N	C	H12	108.9°	109.4°
C	N	H13	109.5°	111.0°
C	N	H14	109.5°	111.0°
C3	C2	C17	119.6°	120.7°
C3	C2	N1	119.5°	119.6°
C2	C3	H4	119.4°	119.6°
N2	C16	C17	118.8°	120.9°
C16	C17	C2	120.6°	119.6°
C16	C17	H9	119.7°	120.3°
C17	C2	N1	120.9°	119.6°
C2	C17	H9	119.7°	120.2°
C2	N1	C1	127.8°	120.0°
C2	N1	H10	116.1°	120.0°
C10	C15	C14	120.5°	119.8°
C15	C10	C11	119.9°	119.8°
C10	C15	H7	119.8°	120.1°
C15	C14	O2	117.9°	120.0°
C15	C14	C13	117.9°	120.0°
C14	C15	H7	119.8°	120.1°
N1	C1	O	124.4°	120.0°
N1	C1	C	114.6°	120.0°
C1	N1	H10	116.1°	120.0°
O	C1	C	121.0°	120.0°
C1	C	H11	108.9°	109.5°
C1	C	H12	108.9°	109.5°
C10	C11	C12	120.8°	119.9°
C10	C11	H5	119.6°	120.0°
O2	C14	C13	124.1°	120.0°
C14	O2	H6	109.5°	114.0°
C14	C13	C12	122.0°	120.2°
C14	C13	F	119.6°	119.8°
C11	C12	C13	118.9°	120.2°
C11	C12	H1	120.6°	119.9°
C12	C11	H5	119.6°	120.1°
C12	C13	F	118.4°	119.9°
C13	C12	H1	120.5°	119.9°
H11	C	H12	109.5°	109.5°
H13	N	H14	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C9	C8	C7	52.3°	5.6°
O1	C9	C8	C10	178.1°	179.9°
O1	C9	C8	N2	123.0°	174.5°
O1	C9	C10	C15	19.2°	157.7°
O1	C9	C10	C11	160.6°	21.8°
C7	C6	C5	H8	180.0°	179.9°
C6	C7	C8	H2	180.0°	179.7°
C6	C7	C8	C9	173.5°	179.8°
C7	C6	C5	C4	177.6°	180.0°
C7	C6	C5	C16	0.8°	0.5°
C6	C7	C8	N2	1.4°	0.2°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	C4	C16	178.4°	179.6°
C6	C5	C4	C3	178.4°	180.0°
C6	C5	C16	N2	0.8°	0.7°
C6	C5	C16	C17	178.9°	179.8°
C5	C6	C7	H2	179.8°	179.7°
C6	C5	C4	H3	1.6°	0.0°
C7	C8	C9	N2	175.3°	179.9°
C7	C8	C9	C10	129.6°	174.4°
C7	C8	N2	C16	1.5°	0.1°
C8	C7	C6	H8	179.8°	180.0°
C9	C8	N2	C16	173.6°	180.0°
C8	C9	C10	C15	159.0°	22.2°
C8	C9	C10	C11	21.3°	158.2°
C9	C8	C7	H2	6.5°	0.1°
C10	C9	C8	N2	55.1°	5.6°
C9	C10	C15	C11	179.8°	179.6°
C9	C10	C15	C14	179.9°	179.7°
C9	C10	C11	C12	179.3°	180.0°
C9	C10	C11	H5	0.7°	0.1°
C9	C10	C15	H7	0.1°	0.5°
C5	C4	C3	H3	180.0°	180.0°
C5	C4	C3	C2	0.1°	1.0°
C4	C5	C16	N2	177.8°	179.7°
C4	C5	C16	C17	0.3°	0.2°
C5	C4	C3	H4	179.8°	180.0°
C4	C5	C6	H8	2.4°	0.1°
C3	C4	C5	C16	0.1°	0.5°
C4	C3	C2	H4	180.0°	179.1°
C4	C3	C2	C17	0.2°	1.3°
C4	C3	C2	N1	179.2°	180.0°
C5	C16	N2	C8	0.3°	0.5°
C5	C16	N2	C17	178.1°	179.5°
C5	C16	C17	C2	0.7°	0.5°
C16	C5	C4	H3	179.9°	179.5°
C16	C5	C6	H8	179.2°	179.6°
C5	C16	C17	H9	179.3°	179.5°
C8	N2	C16	C17	177.8°	180.0°
N2	C8	C7	H2	178.6°	179.9°
N	C	C1	N1	52.0°	180.0°
N	C	C1	O	128.6°	0.1°
N	C	C1	H11	120.3°	120.0°
N	C	C1	H12	120.3°	119.9°
N	C	H11	H12	119.0°	120.0°
C	N	H13	H14	120.0°	123.9°
C3	C2	C17	C16	0.6°	1.0°
C3	C2	C17	N1	179.3°	178.7°
C3	C2	N1	C1	12.5°	144.0°
C2	C3	C4	H3	179.9°	179.0°
C3	C2	C17	H9	179.4°	179.0°
C3	C2	N1	H10	167.4°	36.0°
N2	C16	C17	C2	177.5°	180.0°
N2	C16	C17	H9	2.5°	0.0°
C16	C17	C2	H9	180.0°	180.0°
C16	C17	C2	N1	178.7°	179.7°
C17	C2	N1	C1	168.1°	37.2°
C17	C2	C3	H4	179.8°	179.7°
C17	C2	N1	H10	11.9°	142.7°
C2	N1	C1	H10	180.0°	180.0°
C2	N1	C1	O	3.1°	5.4°
C2	N1	C1	C	176.2°	174.7°
N1	C2	C3	H4	0.8°	0.9°
N1	C2	C17	H9	1.3°	0.3°
C10	C15	C14	H7	180.0°	179.2°
C10	C15	C14	O2	178.1°	179.5°
C10	C15	C14	C13	0.8°	0.5°
C15	C10	C11	C12	0.4°	0.5°
C15	C10	C11	H5	179.6°	179.5°
C14	C15	C10	C11	0.3°	0.7°
C15	C14	O2	C13	177.1°	180.0°
C15	C14	C13	C12	0.6°	0.0°
C15	C14	C13	F	177.7°	179.7°
C15	C14	O2	H6	180.0°	89.9°
N1	C1	O	C	179.4°	179.9°
N1	C1	C	H11	172.3°	60.0°
N1	C1	C	H12	68.3°	60.1°
O	C1	N1	H10	176.8°	174.6°
O	C1	C	H11	8.3°	119.9°
O	C1	C	H12	111.1°	120.0°
C	C1	N1	H10	3.8°	5.3°
C1	C	H11	H12	119.0°	120.0°
C1	C	N	H13	180.0°	56.1°
C1	C	N	H14	60.0°	180.0°
C10	C11	C12	H5	180.0°	179.9°
C10	C11	C12	C13	0.6°	0.0°
C10	C11	C12	H1	179.4°	179.9°
C11	C10	C15	H7	179.7°	180.0°
O2	C14	C13	C12	177.7°	180.0°
O2	C14	C13	F	0.6°	0.3°
O2	C14	C15	H7	1.9°	0.3°
C14	C13	C12	C11	0.1°	0.2°
C14	C13	C12	F	178.3°	179.7°
C14	C13	C12	H1	179.9°	179.7°
C13	C14	O2	H6	2.9°	90.0°
C13	C14	C15	H7	179.2°	179.8°
C11	C12	C13	H1	180.0°	180.0°
C11	C12	C13	F	178.4°	180.0°
C13	C12	C11	H5	179.4°	180.0°
F	C13	C12	H1	1.6°	0.0°
H1	C12	C11	H5	0.7°	0.0°
H2	C7	C6	H8	0.2°	0.3°
H3	C4	C3	H4	0.2°	0.1°
H11	C	N	H13	59.7°	63.9°
H11	C	N	H14	60.3°	60.0°
H12	C	N	H13	59.7°	176.1°
H12	C	N	H14	179.7°	60.0°

Release date:	2018-06-06
Definition date:	2017-06-08
Last modified:	2018-06-01
Release status:	REL
Processing site:	EBI
Derived from:	5O72