7O3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C15	sing	1.74Å	1.73Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.39Å	1.40Å	Aromatic
C13	C12	doub	1.39Å	1.39Å	Aromatic
C10	N3	sing	1.40Å	1.41Å
C10	C11	doub	1.39Å	1.40Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C12	O1	sing	1.36Å	1.36Å
N3	C9	sing	1.38Å	1.36Å
N2	C9	doub	1.33Å	1.34Å	Aromatic
N2	C8	sing	1.32Å	1.34Å	Aromatic
C9	C2	sing	1.41Å	1.44Å	Aromatic
C8	N1	doub	1.31Å	1.34Å	Aromatic
C2	C1	doub	1.40Å	1.42Å	Aromatic
C2	C3	sing	1.42Å	1.42Å	Aromatic
C1	C	sing	1.36Å	1.36Å	Aromatic
N1	C3	sing	1.34Å	1.37Å	Aromatic
C3	C4	doub	1.40Å	1.42Å	Aromatic
C	C5	doub	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	N	sing	1.40Å	1.43Å
O	C6	doub	1.21Å	1.24Å
N	C6	sing	1.35Å	1.36Å
C6	C7	sing	1.51Å	1.52Å
C7	CL	sing	1.80Å	1.77Å
C1	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
O1	H8	sing	0.97Å	0.95Å
N3	H9	sing	0.97Å	1.00Å
C4	H10	sing	1.08Å	1.08Å
C	H11	sing	1.08Å	1.08Å
N	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C15	C14	118.8°	120.0°
CL1	C15	C10	120.0°	120.0°
C15	C14	C13	119.8°	120.1°
C14	C15	C10	121.2°	120.1°
C15	C14	H7	120.1°	120.0°
C14	C13	C12	119.8°	120.1°
C14	C13	H6	120.1°	119.9°
C13	C14	H7	120.1°	119.9°
C15	C10	N3	120.2°	120.1°
C15	C10	C11	118.2°	119.8°
C13	C12	C11	120.4°	120.0°
C13	C12	O1	120.8°	120.0°
C12	C13	H6	120.1°	120.0°
N3	C10	C11	121.4°	120.1°
C10	N3	C9	133.0°	120.0°
C10	N3	H9	113.5°	120.0°
C10	C11	C12	120.5°	119.9°
C10	C11	H5	119.8°	120.0°
C11	C12	O1	118.7°	120.0°
C12	C11	H5	119.8°	120.1°
C12	O1	H8	109.5°	114.0°
N3	C9	N2	119.0°	120.9°
N3	C9	C2	119.5°	120.9°
C9	N3	H9	113.5°	120.0°
C9	N2	C8	116.7°	121.5°
N2	C9	C2	121.4°	118.2°
N2	C8	N1	128.6°	123.0°
N2	C8	H4	115.7°	118.5°
C9	C2	C1	125.9°	121.9°
C9	C2	C3	115.7°	118.2°
C8	N1	C3	115.1°	120.5°
N1	C8	H4	115.7°	118.5°
C1	C2	C3	118.4°	119.9°
C2	C1	C	120.8°	119.7°
C2	C1	H1	119.6°	120.1°
C2	C3	N1	122.3°	118.7°
C2	C3	C4	119.2°	119.5°
C1	C	C5	121.3°	120.8°
C	C1	H1	119.6°	120.1°
C1	C	H11	119.3°	119.6°
N1	C3	C4	118.4°	121.9°
C3	C4	C5	120.6°	119.4°
C3	C4	H10	119.7°	120.3°
C	C5	C4	119.5°	120.7°
C	C5	N	113.7°	119.6°
C5	C	H11	119.4°	119.6°
C4	C5	N	126.5°	119.6°
C5	C4	H10	119.7°	120.3°
C5	N	C6	129.9°	120.0°
C5	N	H12	115.1°	120.0°
O	C6	N	125.1°	120.0°
O	C6	C7	120.5°	120.0°
N	C6	C7	114.4°	120.0°
C6	N	H12	115.0°	120.0°
C6	C7	CL	115.4°	109.5°
C6	C7	H2	108.0°	109.5°
C6	C7	H3	108.0°	109.5°
CL	C7	H2	108.0°	109.4°
CL	C7	H3	108.0°	109.4°
H2	C7	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C15	C14	C10	179.3°	179.4°
CL1	C15	C14	C13	179.9°	180.0°
CL1	C15	C10	N3	2.4°	0.3°
CL1	C15	C10	C11	177.7°	180.0°
CL1	C15	C14	H7	0.1°	0.6°
C15	C14	C13	H7	180.0°	179.4°
C15	C14	C13	C12	3.3°	0.3°
C14	C15	C10	N3	176.9°	179.7°
C14	C15	C10	C11	1.6°	0.6°
C15	C14	C13	H6	176.7°	179.7°
C13	C14	C15	C10	0.6°	0.6°
C14	C13	C12	H6	180.0°	179.9°
C14	C13	C12	C11	3.7°	0.1°
C14	C13	C12	O1	179.5°	179.9°
C15	C10	N3	C11	175.2°	179.7°
C15	C10	C11	C12	1.2°	0.3°
C15	C10	N3	C9	79.4°	160.5°
C15	C10	C11	H5	178.8°	179.8°
C10	C15	C14	H7	179.3°	180.0°
C15	C10	N3	H9	100.6°	19.5°
C13	C12	C11	C10	1.4°	0.0°
C13	C12	C11	O1	176.9°	180.0°
C13	C12	C11	H5	178.6°	179.9°
C12	C13	C14	H7	176.7°	179.7°
C13	C12	O1	H8	180.0°	90.0°
N3	C10	C11	C12	176.4°	180.0°
C10	N3	C9	H9	180.0°	180.0°
C10	N3	C9	N2	6.3°	6.1°
C10	N3	C9	C2	174.7°	173.9°
N3	C10	C11	H5	3.6°	0.1°
C10	C11	C12	H5	180.0°	179.9°
C10	C11	C12	O1	178.3°	180.0°
C11	C10	N3	C9	105.4°	19.7°
C11	C10	N3	H9	74.6°	160.2°
C11	C12	C13	H6	176.3°	180.0°
C11	C12	O1	H8	3.1°	90.0°
O1	C12	C11	H5	1.7°	0.1°
O1	C12	C13	H6	0.5°	0.0°
N3	C9	N2	C2	179.1°	180.0°
N3	C9	N2	C8	179.5°	180.0°
N3	C9	C2	C1	2.6°	0.0°
N3	C9	C2	C3	179.0°	180.0°
C9	N2	C8	N1	2.7°	0.0°
N2	C9	C2	C1	178.4°	180.0°
N2	C9	C2	C3	0.0°	0.0°
C9	N2	C8	H4	177.3°	180.0°
N2	C9	N3	H9	173.7°	174.0°
C8	N2	C9	C2	1.5°	0.0°
N2	C8	N1	H4	180.0°	180.0°
N2	C8	N1	C3	2.1°	0.0°
C9	C2	C1	C3	178.4°	180.0°
C9	C2	C1	C	179.3°	180.0°
C9	C2	C3	N1	0.7°	0.0°
C9	C2	C3	C4	177.2°	179.9°
C9	C2	C1	H1	0.7°	0.2°
C2	C9	N3	H9	5.4°	6.0°
C8	N1	C3	C2	0.3°	0.0°
C8	N1	C3	C4	176.3°	179.9°
C2	C1	C	H1	180.0°	179.8°
C1	C2	C3	N1	177.9°	180.0°
C1	C2	C3	C4	1.3°	0.1°
C2	C1	C	C5	0.7°	0.1°
C2	C1	C	H11	179.3°	179.7°
C3	C2	C1	C	0.9°	0.0°
C2	C3	N1	C4	176.6°	179.9°
C2	C3	C4	C5	3.9°	0.1°
C3	C2	C1	H1	179.1°	179.8°
C2	C3	C4	H10	176.1°	180.0°
C1	C	C5	H11	180.0°	179.6°
C1	C	C5	C4	1.9°	0.1°
C1	C	C5	N	176.9°	180.0°
N1	C3	C4	C5	179.4°	180.0°
C3	N1	C8	H4	177.9°	180.0°
N1	C3	C4	H10	0.6°	0.1°
C3	C4	C5	C	4.2°	0.0°
C3	C4	C5	H10	180.0°	179.9°
C3	C4	C5	N	178.5°	179.9°
C	C5	C4	N	174.2°	179.9°
C	C5	N	C6	162.4°	36.8°
C5	C	C1	H1	179.3°	179.7°
C	C5	C4	H10	175.8°	179.9°
C	C5	N	H12	17.6°	143.3°
C4	C5	N	C6	23.1°	143.3°
C4	C5	C	H11	178.0°	179.7°
C4	C5	N	H12	157.0°	36.6°
C5	N	C6	O	6.1°	4.9°
C5	N	C6	H12	180.0°	179.9°
C5	N	C6	C7	173.9°	175.0°
N	C5	C4	H10	1.5°	0.0°
N	C5	C	H11	3.1°	0.4°
O	C6	N	C7	179.9°	179.9°
O	C6	C7	CL	159.1°	0.0°
O	C6	C7	H2	80.0°	119.9°
O	C6	C7	H3	38.3°	120.0°
O	C6	N	H12	173.9°	175.0°
N	C6	C7	CL	20.8°	180.0°
N	C6	C7	H2	100.0°	60.0°
N	C6	C7	H3	141.7°	60.1°
C6	C7	CL	H2	120.9°	120.0°
C6	C7	CL	H3	120.9°	120.0°
C6	C7	H2	H3	117.3°	120.0°
C7	C6	N	H12	6.2°	5.1°
CL	C7	H2	H3	117.3°	120.0°
H1	C1	C	H11	0.6°	0.1°
H6	C13	C14	H7	3.3°	0.4°

Release date:	2017-05-17
Definition date:	2016-12-01
Last modified:	2017-05-12
Release status:	REL
Processing site:	EBI
Derived from:	5MJA