6T0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N15	C9	sing	1.38Å	1.47Å
C9	N8	doub	1.31Å	1.34Å	Aromatic
C9	C10	sing	1.41Å	1.48Å	Aromatic
N8	C4	sing	1.34Å	1.36Å	Aromatic
C10	N12	sing	1.35Å	1.34Å	Aromatic
C10	C11	doub	1.40Å	1.47Å	Aromatic
C4	C5	doub	1.40Å	1.40Å	Aromatic
C4	C3	sing	1.42Å	1.43Å	Aromatic
C5	C6	sing	1.36Å	1.40Å	Aromatic
N12	C13	doub	1.30Å	1.35Å	Aromatic
C1	C20	sing	1.53Å	1.53Å
C8	C20	sing	1.53Å	1.53Å
C11	C3	sing	1.46Å	1.42Å	Aromatic
C11	N14	sing	1.37Å	1.35Å	Aromatic
C6	C7	doub	1.39Å	1.40Å	Aromatic
C3	C2	doub	1.40Å	1.40Å	Aromatic
C13	N14	sing	1.36Å	1.36Å	Aromatic
N14	C19	sing	1.47Å	1.47Å
C20	C19	sing	1.53Å	1.53Å
C7	C2	sing	1.36Å	1.40Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.08Å	1.08Å
N15	H12	sing	0.97Å	1.00Å
N15	H13	sing	0.97Å	1.00Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å
C20	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N15	C9	N8	122.2°	119.1°
N15	C9	C10	118.3°	119.1°
C9	N15	H12	109.5°	120.0°
C9	N15	H13	109.5°	120.0°
N8	C9	C10	119.5°	121.8°
C9	N8	C4	122.3°	122.8°
C9	C10	N12	133.8°	134.1°
C9	C10	C11	118.4°	119.0°
N8	C4	C5	116.4°	120.9°
N8	C4	C3	122.9°	120.1°
N12	C10	C11	107.8°	106.8°
C10	N12	C13	107.4°	109.5°
C10	C11	C3	118.9°	117.9°
C10	C11	N14	105.4°	106.5°
C5	C4	C3	120.7°	119.0°
C4	C5	C6	121.1°	119.8°
C4	C5	H2	119.4°	120.1°
C4	C3	C11	118.0°	118.4°
C4	C3	C2	117.3°	119.7°
C5	C6	C7	118.7°	121.0°
C6	C5	H2	119.5°	120.1°
C5	C6	H3	120.7°	119.5°
N12	C13	N14	111.4°	109.8°
N12	C13	H11	124.3°	125.1°
C1	C20	C8	110.9°	109.5°
C1	C20	C19	113.2°	109.5°
C20	C1	H8	109.5°	109.4°
C20	C1	H9	109.5°	109.5°
C20	C1	H10	109.5°	109.5°
C1	C20	H16	106.8°	109.5°
C8	C20	C19	111.9°	109.5°
C20	C8	H5	109.5°	109.5°
C20	C8	H6	109.5°	109.5°
C20	C8	H7	109.4°	109.5°
C8	C20	H16	106.8°	109.5°
C3	C11	N14	135.7°	135.6°
C11	C3	C2	124.7°	121.9°
C11	N14	C13	108.0°	107.4°
C11	N14	C19	132.5°	126.3°
C6	C7	C2	120.8°	120.7°
C7	C6	H3	120.6°	119.5°
C6	C7	H4	119.6°	119.6°
C3	C2	C7	121.4°	119.7°
C3	C2	H1	119.3°	120.1°
C13	N14	C19	119.5°	126.4°
N14	C13	H11	124.3°	125.1°
N14	C19	C20	113.4°	109.5°
N14	C19	H14	108.5°	109.5°
N14	C19	H15	108.5°	109.4°
C20	C19	H14	108.5°	109.5°
C20	C19	H15	108.5°	109.4°
C19	C20	H16	106.8°	109.4°
C7	C2	H1	119.3°	120.2°
C2	C7	H4	119.6°	119.6°
H5	C8	H6	109.5°	109.4°
H5	C8	H7	109.4°	109.5°
H6	C8	H7	109.5°	109.5°
H8	C1	H9	109.5°	109.5°
H8	C1	H10	109.4°	109.5°
H9	C1	H10	109.5°	109.5°
H12	N15	H13	109.5°	120.0°
H14	C19	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N15	C9	N8	C10	179.9°	179.7°
N15	C9	N8	C4	179.7°	179.7°
N15	C9	C10	N12	1.2°	0.3°
N15	C9	C10	C11	179.8°	179.7°
C9	N15	H12	H13	120.0°	179.9°
N8	C9	C10	N12	178.7°	180.0°
N8	C9	C10	C11	0.0°	0.0°
C9	N8	C4	C5	178.7°	180.0°
C9	N8	C4	C3	0.2°	0.0°
N8	C9	N15	H12	0.0°	0.1°
N8	C9	N15	H13	120.0°	179.9°
C10	C9	N8	C4	0.4°	0.0°
C9	C10	N12	C11	178.8°	180.0°
C9	C10	N12	C13	179.7°	180.0°
C9	C10	C11	C3	1.1°	0.0°
C9	C10	C11	N14	179.3°	180.0°
C10	C9	N15	H12	179.8°	179.7°
C10	C9	N15	H13	59.8°	0.4°
N8	C4	C5	C3	178.5°	179.9°
N8	C4	C5	C6	179.9°	180.0°
N8	C4	C3	C11	1.2°	0.0°
N8	C4	C3	C2	179.9°	180.0°
N8	C4	C5	H2	0.1°	0.1°
N12	C10	C11	C3	180.0°	180.0°
N12	C10	C11	N14	0.3°	0.0°
C10	N12	C13	N14	1.2°	0.0°
C10	N12	C13	H11	178.8°	180.0°
C10	C11	C3	C4	1.6°	0.0°
C11	C10	N12	C13	0.9°	0.0°
C10	C11	C3	N14	179.5°	180.0°
C10	C11	C3	C2	179.8°	180.0°
C10	C11	N14	C13	0.4°	0.0°
C10	C11	N14	C19	179.6°	180.0°
C4	C5	C6	H2	180.0°	179.9°
C5	C4	C3	C11	179.6°	180.0°
C4	C5	C6	C7	0.4°	0.1°
C5	C4	C3	C2	1.7°	0.0°
C4	C5	C6	H3	179.6°	180.0°
C3	C4	C5	C6	1.4°	0.1°
C4	C3	C11	C2	178.6°	180.0°
C4	C3	C11	N14	178.9°	179.9°
C4	C3	C2	C7	1.0°	0.0°
C4	C3	C2	H1	179.0°	180.0°
C3	C4	C5	H2	178.6°	180.0°
C5	C6	C7	H3	180.0°	180.0°
C5	C6	C7	C2	0.3°	0.1°
C5	C6	C7	H4	179.7°	180.0°
N12	C13	N14	C11	1.0°	0.0°
N12	C13	N14	H11	180.0°	180.0°
N12	C13	N14	C19	179.7°	180.0°
C1	C20	C8	C19	127.4°	120.0°
C1	C20	C8	H16	116.1°	120.0°
C1	C20	C19	N14	64.2°	65.2°
C1	C20	C19	H16	117.3°	120.0°
C1	C20	C8	H5	180.0°	60.0°
C1	C20	C8	H6	60.0°	180.0°
C1	C20	C8	H7	60.0°	60.0°
C20	C1	H8	H9	120.0°	120.0°
C20	C1	H8	H10	120.0°	120.0°
C20	C1	H9	H10	120.0°	120.0°
C1	C20	C19	H14	56.3°	174.7°
C1	C20	C19	H15	175.2°	54.7°
C8	C20	C19	N14	61.9°	174.8°
C8	C20	C19	H16	116.6°	120.0°
C20	C8	H5	H6	120.0°	120.0°
C20	C8	H5	H7	120.0°	120.1°
C20	C8	H6	H7	120.0°	120.0°
C8	C20	C1	H8	180.0°	55.4°
C8	C20	C1	H9	60.0°	175.4°
C8	C20	C1	H10	60.0°	64.6°
C8	C20	C19	H14	177.5°	54.7°
C8	C20	C19	H15	58.6°	65.3°
C3	C11	N14	C13	179.2°	180.0°
C3	C11	N14	C19	0.1°	0.0°
C11	C3	C2	C7	179.6°	180.0°
C11	C3	C2	H1	0.4°	0.0°
N14	C11	C3	C2	0.3°	0.0°
C11	N14	C13	C19	179.4°	180.0°
C11	N14	C19	C20	96.5°	79.6°
C11	N14	C13	H11	179.0°	180.0°
C11	N14	C19	H14	24.1°	40.5°
C11	N14	C19	H15	142.9°	160.5°
C6	C7	C2	C3	0.1°	0.0°
C6	C7	C2	H4	180.0°	180.0°
C6	C7	C2	H1	179.9°	180.0°
C7	C6	C5	H2	179.6°	180.0°
C3	C2	C7	H1	180.0°	180.0°
C3	C2	C7	H4	179.9°	180.0°
C13	N14	C19	C20	84.3°	100.3°
C13	N14	C19	H14	155.2°	139.6°
C13	N14	C19	H15	36.3°	19.6°
N14	C19	C20	H14	120.6°	120.1°
N14	C19	C20	H15	120.6°	119.9°
C19	N14	C13	H11	0.3°	0.0°
N14	C19	H14	H15	118.2°	119.9°
N14	C19	C20	H16	178.5°	54.8°
C19	C20	C8	H5	52.7°	179.9°
C19	C20	C8	H6	67.4°	60.0°
C19	C20	C8	H7	172.6°	60.0°
C19	C20	C1	H8	53.3°	64.6°
C19	C20	C1	H9	173.3°	55.4°
C19	C20	C1	H10	66.6°	175.4°
C20	C19	H14	H15	118.2°	120.0°
C2	C7	C6	H3	179.7°	180.0°
H1	C2	C7	H4	0.1°	0.0°
H2	C5	C6	H3	0.4°	0.1°
H3	C6	C7	H4	0.3°	0.0°
H5	C8	H6	H7	120.0°	120.0°
H5	C8	C20	H16	63.9°	60.0°
H6	C8	C20	H16	176.1°	59.9°
H7	C8	C20	H16	56.1°	179.9°
H8	C1	H9	H10	120.0°	120.0°
H8	C1	C20	H16	64.0°	175.5°
H9	C1	C20	H16	56.1°	64.5°
H10	C1	C20	H16	176.1°	55.5°
H14	C19	C20	H16	61.0°	65.3°
H15	C19	C20	H16	57.9°	174.7°

Release date:	2016-07-27
Definition date:	2016-06-17
Last modified:	2016-07-22
Release status:	REL
Processing site:	EBI
Derived from:	5LBT