J2P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C14	C9	sing	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C9	C6	sing	1.48Å	1.49Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C7	CL	sing	1.74Å	1.73Å
C7	C8	doub	1.38Å	1.38Å	Aromatic
C3	C8	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.51Å	1.51Å
N	C2	sing	1.47Å	1.46Å
N	C1	sing	1.47Å	1.47Å
C	C1	sing	1.53Å	1.49Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
N	H13	sing	1.01Å	1.00Å
N	H14	sing	1.01Å	1.00Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	120.3°	120.1°
C13	C14	C9	120.7°	119.9°
C14	C13	H11	119.9°	119.9°
C13	C14	H12	119.6°	120.0°
C13	C12	C11	119.8°	120.3°
C13	C12	H10	120.1°	119.8°
C12	C13	H11	119.8°	120.0°
C14	C9	C6	120.9°	120.1°
C14	C9	C10	118.2°	119.8°
C9	C14	H12	119.7°	120.1°
C12	C11	C10	120.3°	120.1°
C12	C11	H9	119.8°	120.0°
C11	C12	H10	120.1°	119.9°
C6	C9	C10	120.9°	120.1°
C9	C6	C5	119.4°	120.1°
C9	C6	C7	123.0°	120.1°
C9	C10	C11	120.7°	119.9°
C9	C10	H8	119.6°	120.1°
C11	C10	H8	119.7°	120.1°
C10	C11	H9	119.9°	119.9°
C6	C5	C4	120.8°	119.9°
C5	C6	C7	117.5°	119.8°
C6	C5	H6	119.6°	120.0°
C5	C4	C3	121.2°	120.1°
C5	C4	H5	119.4°	119.9°
C4	C5	H6	119.6°	120.1°
C6	C7	CL	119.7°	120.1°
C6	C7	C8	121.8°	119.8°
C4	C3	C8	118.2°	120.3°
C4	C3	C2	120.8°	119.8°
C3	C4	H5	119.4°	119.9°
CL	C7	C8	118.5°	120.1°
C7	C8	C3	120.4°	120.1°
C7	C8	H7	119.8°	120.0°
C8	C3	C2	120.9°	119.9°
C3	C8	H7	119.8°	119.9°
C3	C2	N	113.6°	109.5°
C3	C2	H3	108.4°	109.5°
C3	C2	H4	108.4°	109.5°
C2	N	C1	112.5°	109.5°
N	C2	H3	108.4°	109.5°
N	C2	H4	108.4°	109.5°
C2	N	H13	108.7°	109.5°
C2	N	H14	108.7°	109.5°
N	C1	C	111.9°	109.5°
N	C1	H1	108.9°	109.5°
N	C1	H2	108.9°	109.5°
C1	N	H13	108.7°	109.4°
C1	N	H14	108.7°	109.5°
C	C1	H1	108.8°	109.5°
C	C1	H2	108.8°	109.5°
C1	C	H15	109.5°	109.5°
C1	C	H16	109.4°	109.5°
C1	C	H17	109.4°	109.5°
H1	C1	H2	109.5°	109.4°
H3	C2	H4	109.5°	109.5°
H13	N	H14	109.5°	109.5°
H15	C	H16	109.5°	109.5°
H15	C	H17	109.5°	109.5°
H16	C	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	H11	180.0°	179.5°
C13	C14	C9	H12	180.0°	179.4°
C14	C13	C12	C11	0.1°	0.3°
C13	C14	C9	C6	179.3°	179.7°
C13	C14	C9	C10	0.0°	0.6°
C14	C13	C12	H10	179.9°	179.8°
C12	C13	C14	C9	0.1°	0.6°
C13	C12	C11	H10	180.0°	179.9°
C13	C12	C11	C10	0.1°	0.1°
C13	C12	C11	H9	179.9°	180.0°
C12	C13	C14	H12	179.9°	180.0°
C14	C9	C6	C10	179.3°	179.7°
C14	C9	C10	C11	0.1°	0.3°
C14	C9	C6	C5	116.1°	50.4°
C14	C9	C6	C7	66.7°	129.7°
C14	C9	C10	H8	179.9°	179.7°
C9	C14	C13	H11	179.9°	180.0°
C12	C11	C10	C9	0.1°	0.1°
C12	C11	C10	H9	180.0°	179.9°
C12	C11	C10	H8	179.9°	180.0°
C11	C12	C13	H11	179.9°	179.8°
C6	C9	C10	C11	179.2°	180.0°
C9	C6	C5	C7	177.4°	179.9°
C9	C6	C5	C4	175.4°	180.0°
C9	C6	C7	CL	5.3°	0.0°
C9	C6	C7	C8	175.2°	180.0°
C9	C6	C5	H6	4.6°	0.1°
C6	C9	C10	H8	0.8°	0.1°
C6	C9	C14	H12	0.8°	0.3°
C9	C10	C11	H8	180.0°	179.9°
C10	C9	C6	C5	64.7°	130.0°
C10	C9	C6	C7	112.6°	50.0°
C9	C10	C11	H9	179.9°	180.0°
C10	C9	C14	H12	180.0°	180.0°
C10	C11	C12	H10	179.9°	180.0°
C6	C5	C4	H6	180.0°	179.9°
C6	C5	C4	C3	0.1°	0.0°
C5	C6	C7	CL	177.4°	179.9°
C5	C6	C7	C8	2.1°	0.1°
C6	C5	C4	H5	179.9°	180.0°
C4	C5	C6	C7	2.0°	0.1°
C5	C4	C3	H5	180.0°	180.0°
C5	C4	C3	C8	2.2°	0.0°
C5	C4	C3	C2	173.3°	179.7°
C6	C7	CL	C8	179.5°	180.0°
C6	C7	C8	C3	0.0°	0.0°
C7	C6	C5	H6	178.0°	180.0°
C6	C7	C8	H7	180.0°	179.8°
C4	C3	C8	C7	2.2°	0.1°
C4	C3	C8	C2	175.5°	179.7°
C4	C3	C2	N	122.3°	89.7°
C4	C3	C2	H3	117.0°	30.3°
C4	C3	C2	H4	1.7°	150.3°
C3	C4	C5	H6	179.9°	179.9°
C4	C3	C8	H7	177.8°	179.8°
CL	C7	C8	C3	179.5°	180.0°
CL	C7	C8	H7	0.5°	0.2°
C7	C8	C3	H7	180.0°	179.8°
C7	C8	C3	C2	173.3°	179.7°
C8	C3	C2	N	62.3°	90.0°
C8	C3	C2	H3	58.3°	150.0°
C8	C3	C2	H4	177.1°	30.0°
C8	C3	C4	H5	177.8°	180.0°
C3	C2	N	H3	120.6°	120.0°
C3	C2	N	H4	120.6°	120.0°
C3	C2	N	C1	163.6°	180.0°
C3	C2	H3	H4	118.1°	120.0°
C2	C3	C4	H5	6.7°	0.3°
C2	C3	C8	H7	6.7°	0.1°
C3	C2	N	H13	75.9°	60.0°
C3	C2	N	H14	43.2°	60.0°
C2	N	C1	H13	120.5°	120.0°
C2	N	C1	H14	120.4°	120.0°
C2	N	C1	C	143.2°	180.0°
C2	N	C1	H1	96.4°	60.0°
C2	N	C1	H2	22.9°	60.0°
N	C2	H3	H4	118.1°	120.0°
C2	N	H13	H14	118.6°	120.0°
N	C1	C	H1	120.4°	120.0°
N	C1	C	H2	120.4°	120.0°
N	C1	H1	H2	118.9°	120.0°
C1	N	C2	H3	43.0°	60.0°
C1	N	C2	H4	75.8°	60.0°
C1	N	H13	H14	118.6°	120.0°
N	C1	C	H15	180.0°	60.0°
N	C1	C	H16	60.0°	60.0°
N	C1	C	H17	60.0°	180.0°
C	C1	H1	H2	118.8°	120.0°
C	C1	N	H13	22.8°	60.0°
C	C1	N	H14	96.3°	60.0°
C1	C	H15	H16	120.0°	120.0°
C1	C	H15	H17	120.0°	120.0°
C1	C	H16	H17	120.0°	120.0°
H1	C1	N	H13	143.1°	60.0°
H1	C1	N	H14	24.0°	180.0°
H1	C1	C	H15	59.6°	180.0°
H1	C1	C	H16	179.6°	60.0°
H1	C1	C	H17	60.4°	59.9°
H2	C1	N	H13	97.6°	180.0°
H2	C1	N	H14	143.3°	60.0°
H2	C1	C	H15	59.6°	60.0°
H2	C1	C	H16	60.4°	180.0°
H2	C1	C	H17	179.6°	60.0°
H3	C2	N	H13	163.5°	60.0°
H3	C2	N	H14	77.5°	180.0°
H4	C2	N	H13	44.7°	180.0°
H4	C2	N	H14	163.8°	60.0°
H5	C4	C5	H6	0.1°	0.1°
H8	C10	C11	H9	0.1°	0.1°
H9	C11	C12	H10	0.1°	0.1°
H10	C12	C13	H11	0.1°	0.3°
H11	C13	C14	H12	0.1°	0.5°
H15	C	H16	H17	120.0°	120.0°

Release date:	2017-05-24
Definition date:	2016-12-16
Last modified:	2017-05-19
Release status:	REL
Processing site:	EBI
Derived from:	5MPJ