MFE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
CL1	C2	sing	1.74Å	1.77Å
C2	C7	doub	1.38Å	1.39Å	Aromatic
C5	C8	sing	1.51Å	1.54Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C8	N9	sing	1.47Å	1.45Å
C7	C6	sing	1.38Å	1.39Å	Aromatic
N11	C12	doub	1.32Å	1.35Å	Aromatic
N11	C10	sing	1.33Å	1.32Å	Aromatic
C12	N13	sing	1.31Å	1.34Å	Aromatic
N9	C10	sing	1.38Å	1.45Å
C10	C19	doub	1.42Å	1.44Å	Aromatic
N13	C14	doub	1.34Å	1.38Å	Aromatic
C19	C14	sing	1.42Å	1.38Å	Aromatic
C19	C18	sing	1.40Å	1.43Å	Aromatic
C14	C15	sing	1.40Å	1.43Å	Aromatic
C18	C17	doub	1.36Å	1.39Å	Aromatic
C15	C16	doub	1.36Å	1.40Å	Aromatic
C17	C16	sing	1.39Å	1.40Å	Aromatic
C3	H31	sing	1.08Å	1.08Å
C4	H41	sing	1.08Å	1.08Å
C6	H61	sing	1.08Å	1.08Å
C7	H71	sing	1.08Å	1.08Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C12	H121	sing	1.08Å	1.08Å
C15	H151	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
N9	H91	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	118.9°	120.0°
C3	C4	C5	120.8°	120.0°
C4	C3	H31	120.5°	120.0°
C3	C4	H41	119.6°	120.0°
C3	C2	CL1	119.2°	120.0°
C3	C2	C7	121.1°	120.0°
C2	C3	H31	120.5°	120.0°
C4	C5	C8	119.0°	120.0°
C4	C5	C6	119.9°	120.0°
C5	C4	H41	119.6°	120.0°
CL1	C2	C7	119.7°	120.0°
C2	C7	C6	119.5°	119.9°
C2	C7	H71	120.3°	120.0°
C8	C5	C6	121.0°	120.0°
C5	C8	N9	113.9°	109.5°
C5	C8	H81	108.4°	109.5°
C5	C8	H82	108.4°	109.5°
C5	C6	C7	119.7°	120.0°
C5	C6	H61	120.2°	120.0°
C8	N9	C10	121.1°	120.0°
N9	C8	H81	108.4°	109.5°
N9	C8	H82	108.3°	109.5°
C8	N9	H91	106.5°	120.0°
C7	C6	H61	120.1°	120.0°
C6	C7	H71	120.2°	120.0°
C12	N11	C10	121.7°	121.5°
N11	C12	N13	121.9°	123.0°
N11	C12	H121	119.1°	118.5°
N11	C10	N9	120.3°	120.9°
N11	C10	C19	118.8°	118.2°
C12	N13	C14	119.5°	120.4°
N13	C12	H121	119.1°	118.5°
N9	C10	C19	120.8°	120.9°
C10	N9	H91	106.5°	120.0°
C10	C19	C14	118.1°	118.2°
C10	C19	C18	122.4°	122.2°
N13	C14	C19	119.9°	118.7°
N13	C14	C15	120.3°	122.0°
C14	C19	C18	119.6°	119.7°
C19	C14	C15	119.8°	119.3°
C19	C18	C17	120.5°	119.5°
C19	C18	H181	119.8°	120.2°
C14	C15	C16	119.9°	119.6°
C14	C15	H151	120.0°	120.2°
C18	C17	C16	119.9°	121.0°
C18	C17	H171	120.0°	119.5°
C17	C18	H181	119.7°	120.3°
C15	C16	C17	120.4°	121.0°
C16	C15	H151	120.0°	120.3°
C15	C16	H161	119.8°	119.5°
C17	C16	H161	119.8°	119.5°
C16	C17	H171	120.0°	119.5°
H81	C8	H82	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H31	180.0°	180.0°
C3	C4	C5	H41	180.0°	180.0°
C4	C3	C2	CL1	179.2°	179.7°
C4	C3	C2	C7	1.0°	0.0°
C3	C4	C5	C8	178.8°	180.0°
C3	C4	C5	C6	0.4°	0.0°
C2	C3	C4	C5	0.3°	0.0°
C3	C2	CL1	C7	179.8°	179.7°
C3	C2	C7	C6	1.0°	0.1°
C2	C3	C4	H41	179.7°	180.0°
C3	C2	C7	H71	179.0°	180.0°
C4	C5	C8	C6	178.4°	180.0°
C4	C5	C8	N9	156.8°	90.0°
C4	C5	C6	C7	0.5°	0.1°
C5	C4	C3	H31	179.7°	180.0°
C4	C5	C6	H61	179.6°	180.0°
C4	C5	C8	H81	82.6°	150.0°
C4	C5	C8	H82	36.1°	30.0°
CL1	C2	C7	C6	179.2°	179.8°
CL1	C2	C3	H31	0.8°	0.3°
CL1	C2	C7	H71	0.8°	0.3°
C2	C7	C6	C5	0.2°	0.1°
C2	C7	C6	H71	180.0°	179.9°
C7	C2	C3	H31	179.0°	180.0°
C2	C7	C6	H61	179.8°	180.0°
C5	C8	N9	H81	120.7°	120.0°
C5	C8	N9	H82	120.7°	120.0°
C8	C5	C6	C7	178.8°	179.9°
C5	C8	N9	C10	109.1°	180.0°
C8	C5	C4	H41	1.2°	0.0°
C8	C5	C6	H61	1.2°	0.0°
C5	C8	H81	H82	118.0°	120.0°
C5	C8	N9	H91	129.3°	0.0°
C6	C5	C8	N9	24.9°	90.0°
C5	C6	C7	H61	180.0°	179.9°
C6	C5	C4	H41	179.6°	180.0°
C5	C6	C7	H71	179.8°	180.0°
C6	C5	C8	H81	95.8°	30.0°
C6	C5	C8	H82	145.5°	150.0°
C8	N9	C10	N11	5.2°	0.8°
C8	N9	C10	H91	121.6°	180.0°
C8	N9	C10	C19	175.5°	180.0°
N9	C8	H81	H82	118.0°	120.0°
N11	C12	N13	H121	180.0°	179.8°
C12	N11	C10	N9	180.0°	179.8°
C12	N11	C10	C19	0.7°	0.6°
N11	C12	N13	C14	1.6°	0.2°
C10	N11	C12	N13	1.5°	0.1°
N11	C10	N9	C19	179.3°	179.2°
N11	C10	C19	C14	0.1°	0.8°
N11	C10	C19	C18	179.7°	179.8°
C10	N11	C12	H121	178.5°	179.7°
N11	C10	N9	H91	126.8°	179.3°
C12	N13	C14	C19	0.9°	0.1°
C12	N13	C14	C15	179.6°	180.0°
N9	C10	C19	C14	179.4°	180.0°
N9	C10	C19	C18	0.4°	0.5°
C10	N9	C8	H81	11.6°	60.0°
C10	N9	C8	H82	130.3°	60.0°
C10	C19	C14	N13	0.2°	0.5°
C10	C19	C14	C18	179.8°	179.5°
C10	C19	C14	C15	179.7°	179.5°
C10	C19	C18	C17	179.5°	179.5°
C10	C19	C18	H181	0.5°	0.6°
C19	C10	N9	H91	53.9°	0.0°
N13	C14	C19	C15	179.5°	180.0°
N13	C14	C19	C18	179.6°	180.0°
N13	C14	C15	C16	179.4°	180.0°
C14	N13	C12	H121	178.4°	179.9°
N13	C14	C15	H151	0.6°	0.1°
C14	C19	C18	C17	0.3°	0.0°
C19	C14	C15	C16	0.1°	0.0°
C19	C14	C15	H151	179.9°	180.0°
C14	C19	C18	H181	179.7°	180.0°
C18	C19	C14	C15	0.1°	0.0°
C19	C18	C17	H181	180.0°	179.9°
C19	C18	C17	C16	0.3°	0.0°
C19	C18	C17	H171	179.7°	179.9°
C14	C15	C16	H151	180.0°	179.9°
C14	C15	C16	C17	0.1°	0.1°
C14	C15	C16	H161	179.9°	180.0°
C18	C17	C16	C15	0.1°	0.1°
C18	C17	C16	H171	180.0°	180.0°
C18	C17	C16	H161	179.9°	180.0°
C15	C16	C17	H161	180.0°	180.0°
C15	C16	C17	H171	179.9°	179.9°
C17	C16	C15	H151	179.9°	180.0°
C16	C17	C18	H181	179.7°	180.0°
H31	C3	C4	H41	0.3°	0.0°
H61	C6	C7	H71	0.2°	0.1°
H81	C8	N9	H91	110.0°	120.1°
H82	C8	N9	H91	8.6°	120.0°
H151	C15	C16	H161	0.1°	0.1°
H161	C16	C17	H171	0.1°	0.0°
H171	C17	C18	H181	0.3°	0.0°

Release date:	2020-01-01
Definition date:	2019-10-12
Last modified:	2019-12-27
Release status:	REL
Processing site:	EBI
Derived from:	6T41