NJT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C9	doub	1.38Å	1.38Å	Aromatic
C11	N6	sing	1.32Å	1.34Å	Aromatic
C9	C4	sing	1.39Å	1.38Å	Aromatic
N6	C2	doub	1.33Å	1.35Å	Aromatic
C4	C1	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.39Å	1.42Å	Aromatic
C2	N5	sing	1.39Å	1.36Å
C17	C14	sing	1.53Å	1.49Å
C1	N3	sing	1.39Å	1.43Å
C14	C8	sing	1.53Å	1.49Å
N5	C10	sing	1.39Å	1.40Å
C8	N3	sing	1.46Å	1.47Å
N3	C7	sing	1.32Å	1.37Å
C10	C15	doub	1.39Å	1.39Å	Aromatic
C10	C12	sing	1.41Å	1.41Å	Aromatic
C15	C18	sing	1.39Å	1.38Å	Aromatic
C7	C12	sing	1.47Å	1.50Å
C7	O13	doub	1.22Å	1.23Å
C12	C16	doub	1.40Å	1.40Å	Aromatic
C18	CL1	sing	1.74Å	1.73Å
C18	C19	doub	1.39Å	1.38Å	Aromatic
C16	C19	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.09Å	1.10Å
N5	H8	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C11	N6	123.9°	120.9°
C11	C9	C4	119.1°	119.2°
C11	C9	H9	120.5°	120.4°
C9	C11	H10	118.1°	119.5°
C11	N6	C2	118.2°	121.9°
N6	C11	H10	118.1°	119.5°
C9	C4	C1	118.1°	118.7°
C9	C4	H1	120.9°	120.7°
C4	C9	H9	120.5°	120.4°
N6	C2	C1	120.8°	120.3°
N6	C2	N5	116.5°	118.9°
C4	C1	C2	119.6°	118.9°
C4	C1	N3	118.7°	119.3°
C1	C4	H1	121.0°	120.7°
C1	C2	N5	122.7°	120.7°
C2	C1	N3	121.2°	121.8°
C2	N5	C10	113.8°	119.2°
C2	N5	H8	123.1°	120.4°
C17	C14	C8	108.8°	109.5°
C14	C17	H5	109.5°	109.5°
C14	C17	H6	109.5°	109.5°
C14	C17	H7	109.5°	109.4°
C17	C14	H11	109.7°	109.4°
C17	C14	H12	109.6°	109.5°
C1	N3	C8	117.2°	116.5°
C1	N3	C7	125.7°	126.9°
C14	C8	N3	113.3°	109.5°
C14	C8	H2	108.5°	109.4°
C14	C8	H3	108.5°	109.5°
C8	C14	H11	109.6°	109.5°
C8	C14	H12	109.6°	109.5°
N5	C10	C15	117.0°	120.0°
N5	C10	C12	122.8°	120.1°
C10	N5	H8	123.1°	120.3°
C8	N3	C7	117.0°	116.5°
N3	C8	H2	108.5°	109.5°
N3	C8	H3	108.5°	109.5°
N3	C7	C12	120.3°	125.8°
N3	C7	O13	121.3°	117.1°
C15	C10	C12	120.2°	119.9°
C10	C15	C18	119.1°	119.8°
C10	C15	H4	120.5°	120.0°
C10	C12	C7	124.2°	120.7°
C10	C12	C16	118.8°	119.4°
C15	C18	CL1	118.7°	119.9°
C15	C18	C19	121.8°	120.3°
C18	C15	H4	120.4°	120.2°
C12	C7	O13	118.4°	117.1°
C7	C12	C16	116.5°	119.9°
C12	C16	C19	120.6°	120.1°
C12	C16	H13	119.7°	120.0°
CL1	C18	C19	119.5°	119.8°
C18	C19	C16	119.1°	120.4°
C18	C19	H14	120.4°	119.8°
C19	C16	H13	119.7°	120.0°
C16	C19	H14	120.4°	119.8°
H2	C8	H3	109.5°	109.4°
H5	C17	H6	109.4°	109.5°
H5	C17	H7	109.5°	109.4°
H6	C17	H7	109.4°	109.5°
H11	C14	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C11	N6	H10	180.0°	179.9°
C11	C9	C4	H9	180.0°	180.0°
C9	C11	N6	C2	4.4°	0.5°
C11	C9	C4	C1	4.4°	0.6°
C11	C9	C4	H1	175.6°	179.4°
N6	C11	C9	C4	4.6°	0.7°
C11	N6	C2	C1	4.1°	1.7°
C11	N6	C2	N5	176.9°	177.0°
N6	C11	C9	H9	175.4°	179.3°
C9	C4	C1	H1	180.0°	180.0°
C9	C4	C1	C2	4.3°	0.6°
C9	C4	C1	N3	176.6°	177.8°
C4	C9	C11	H10	175.4°	179.2°
N6	C2	C1	C4	4.2°	1.8°
N6	C2	C1	N5	179.0°	178.7°
N6	C2	C1	N3	176.3°	176.6°
N6	C2	N5	C10	116.5°	117.4°
N6	C2	N5	H8	63.5°	62.5°
C2	N6	C11	H10	175.6°	179.6°
C4	C1	C2	N3	172.2°	178.3°
C4	C1	C2	N5	176.8°	176.9°
C4	C1	N3	C8	38.7°	39.0°
C4	C1	N3	C7	139.3°	141.3°
C1	C4	C9	H9	175.6°	179.4°
C1	C2	N5	C10	62.5°	61.3°
C2	C1	N3	C8	133.5°	139.3°
C2	C1	N3	C7	48.5°	40.3°
C2	C1	C4	H1	175.7°	179.4°
C1	C2	N5	H8	117.5°	118.8°
N5	C2	C1	N3	4.7°	4.7°
C2	N5	C10	H8	180.0°	180.0°
C2	N5	C10	C15	117.5°	118.1°
C2	N5	C10	C12	61.4°	59.4°
C17	C14	C8	H11	119.9°	120.0°
C17	C14	C8	H12	119.9°	120.1°
C17	C14	C8	N3	178.3°	180.0°
C17	C14	C8	H2	61.2°	60.0°
C17	C14	C8	H3	57.7°	59.9°
C14	C17	H5	H6	120.0°	120.1°
C14	C17	H5	H7	120.0°	119.9°
C14	C17	H6	H7	120.0°	120.0°
C17	C14	H11	H12	120.3°	120.0°
C1	N3	C8	C14	94.3°	89.7°
C1	N3	C8	C7	178.2°	179.7°
C1	N3	C7	C12	11.5°	1.1°
C1	N3	C7	O13	168.0°	179.0°
N3	C1	C4	H1	3.4°	2.2°
C1	N3	C8	H2	145.1°	30.3°
C1	N3	C8	H3	26.3°	150.2°
C14	C8	N3	H2	120.6°	120.0°
C14	C8	N3	H3	120.6°	120.1°
C14	C8	N3	C7	87.5°	90.0°
C14	C8	H2	H3	118.3°	120.0°
C8	C14	C17	H5	180.0°	60.1°
C8	C14	C17	H6	60.0°	60.0°
C8	C14	C17	H7	60.0°	180.0°
C8	C14	H11	H12	120.3°	120.0°
N5	C10	C15	C12	178.9°	177.6°
N5	C10	C15	C18	178.4°	175.6°
N5	C10	C12	C7	3.6°	5.6°
N5	C10	C12	C16	175.7°	175.2°
N5	C10	C15	H4	1.6°	4.5°
C8	N3	C7	C12	170.5°	178.6°
C8	N3	C7	O13	10.0°	1.3°
N3	C8	H2	H3	118.2°	119.9°
N3	C8	C14	H11	58.4°	60.0°
N3	C8	C14	H12	61.9°	60.0°
N3	C7	C12	C10	32.9°	39.4°
N3	C7	C12	O13	179.5°	179.9°
N3	C7	C12	C16	154.8°	141.4°
C7	N3	C8	H2	33.1°	150.0°
C7	N3	C8	H3	151.9°	30.1°
C10	C15	C18	H4	180.0°	179.9°
C15	C10	C12	C7	177.6°	176.8°
C15	C10	C12	C16	5.6°	2.4°
C10	C15	C18	CL1	179.6°	180.0°
C10	C15	C18	C19	1.4°	0.5°
C15	C10	N5	H8	62.5°	61.8°
C12	C10	C15	C18	2.7°	2.0°
C10	C12	C7	C16	172.3°	179.2°
C10	C12	C7	O13	147.6°	140.5°
C10	C12	C16	C19	7.1°	1.3°
C12	C10	C15	H4	177.2°	178.0°
C12	C10	N5	H8	118.6°	120.6°
C10	C12	C16	H13	172.9°	178.7°
C15	C18	CL1	C19	178.2°	179.6°
C15	C18	C19	C16	2.9°	0.6°
C15	C18	C19	H14	177.1°	179.4°
C7	C12	C16	C19	179.8°	177.9°
C7	C12	C16	H13	0.2°	2.1°
O13	C7	C12	C16	24.7°	38.7°
C12	C16	C19	C18	5.8°	0.2°
C12	C16	C19	H13	180.0°	180.0°
C12	C16	C19	H14	174.2°	179.8°
CL1	C18	C19	C16	178.9°	178.9°
CL1	C18	C15	H4	0.4°	0.1°
CL1	C18	C19	H14	1.1°	1.1°
C18	C19	C16	H14	180.0°	180.0°
C19	C18	C15	H4	178.6°	179.5°
C18	C19	C16	H13	174.2°	179.8°
H1	C4	C9	H9	4.4°	0.6°
H2	C8	C14	H11	179.0°	180.0°
H2	C8	C14	H12	58.7°	60.0°
H3	C8	C14	H11	62.2°	60.0°
H3	C8	C14	H12	177.6°	180.0°
H5	C17	H6	H7	120.0°	119.9°
H5	C17	C14	H11	60.1°	179.9°
H5	C17	C14	H12	60.2°	60.0°
H6	C17	C14	H11	59.9°	60.0°
H6	C17	C14	H12	179.9°	180.0°
H7	C17	C14	H11	179.9°	60.0°
H7	C17	C14	H12	59.9°	59.9°
H9	C9	C11	H10	4.6°	0.8°
H13	C16	C19	H14	5.8°	0.2°

Release date:	2020-07-22
Definition date:	2019-12-02
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	6TL9