UQL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	N2	sing	1.47Å	1.45Å
C9	C7	sing	1.51Å	1.52Å
N2	C13	sing	1.47Å	1.45Å
N2	C11	sing	1.47Å	1.45Å
C10	C11	sing	1.53Å	1.52Å
C10	C8	sing	1.51Å	1.53Å
C7	C8	doub	1.34Å	1.27Å	Aromatic
C7	N1	sing	1.37Å	1.26Å	Aromatic
C8	C4	sing	1.47Å	1.38Å	Aromatic
N1	C3	sing	1.38Å	1.37Å	Aromatic
C4	C3	doub	1.41Å	1.46Å	Aromatic
C4	C5	sing	1.40Å	1.37Å	Aromatic
C3	C2	sing	1.39Å	1.36Å	Aromatic
C5	C6	doub	1.37Å	1.40Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C6	C1	sing	1.39Å	1.41Å	Aromatic
C6	CL1	sing	1.74Å	1.78Å
C11	H1	sing	1.09Å	1.10Å
C11	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
N1	H17	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	N2	C13	109.7°	111.0°
C12	N2	C11	110.1°	111.0°
N2	C12	H14	109.5°	109.5°
N2	C12	H15	109.5°	109.4°
N2	C12	H16	109.5°	109.4°
C9	C7	C8	129.8°	125.0°
C9	C7	N1	128.9°	125.1°
C7	C9	H9	109.5°	109.5°
C7	C9	H10	109.5°	109.5°
C7	C9	H11	109.5°	109.5°
C13	N2	C11	110.0°	111.0°
N2	C13	H3	109.5°	109.4°
N2	C13	H4	109.5°	109.4°
N2	C13	H5	109.5°	109.5°
N2	C11	C10	110.6°	109.5°
N2	C11	H1	109.2°	109.5°
N2	C11	H2	109.2°	109.5°
C11	C10	C8	109.9°	109.5°
C10	C11	H1	109.2°	109.4°
C10	C11	H2	109.2°	109.5°
C11	C10	H12	109.3°	109.5°
C11	C10	H13	109.4°	109.5°
C10	C8	C7	119.9°	126.5°
C10	C8	C4	120.7°	126.5°
C8	C10	H12	109.3°	109.4°
C8	C10	H13	109.4°	109.5°
C8	C7	N1	101.3°	109.9°
C7	C8	C4	119.4°	107.0°
C7	N1	C3	118.5°	109.9°
C7	N1	H17	120.7°	125.0°
C8	C4	C3	99.0°	106.0°
C8	C4	C5	142.6°	134.0°
N1	C3	C4	101.7°	107.1°
N1	C3	C2	136.0°	133.6°
C3	N1	H17	120.8°	125.0°
C3	C4	C5	118.3°	119.9°
C4	C3	C2	122.3°	119.3°
C4	C5	C6	119.7°	119.7°
C4	C5	H8	120.2°	120.1°
C3	C2	C1	118.3°	119.9°
C3	C2	H7	120.9°	120.1°
C5	C6	C1	120.5°	120.5°
C5	C6	CL1	120.0°	119.7°
C6	C5	H8	120.1°	120.1°
C2	C1	C6	120.8°	120.6°
C2	C1	H6	119.6°	119.6°
C1	C2	H7	120.9°	120.1°
C1	C6	CL1	119.5°	119.7°
C6	C1	H6	119.6°	119.7°
H1	C11	H2	109.5°	109.4°
H3	C13	H4	109.5°	109.5°
H3	C13	H5	109.5°	109.5°
H4	C13	H5	109.5°	109.4°
H9	C9	H10	109.4°	109.5°
H9	C9	H11	109.5°	109.5°
H10	C9	H11	109.5°	109.4°
H12	C10	H13	109.5°	109.5°
H14	C12	H15	109.5°	109.5°
H14	C12	H16	109.4°	109.5°
H15	C12	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	N2	C13	C11	121.2°	123.9°
C12	N2	C11	C10	61.2°	66.1°
C12	N2	C11	H1	58.9°	173.9°
C12	N2	C11	H2	178.6°	53.9°
C12	N2	C13	H3	180.0°	56.1°
C12	N2	C13	H4	60.0°	176.1°
C12	N2	C13	H5	60.0°	63.9°
N2	C12	H14	H15	120.0°	120.0°
N2	C12	H14	H16	120.0°	120.0°
N2	C12	H15	H16	120.0°	119.9°
C9	C7	C8	C10	0.1°	0.1°
C9	C7	C8	N1	179.9°	179.9°
C9	C7	C8	C4	180.0°	180.0°
C9	C7	N1	C3	180.0°	179.9°
C7	C9	H9	H10	120.0°	120.0°
C7	C9	H9	H11	120.0°	120.0°
C7	C9	H10	H11	120.0°	120.0°
C9	C7	N1	H17	0.0°	0.0°
C13	N2	C11	C10	59.7°	170.0°
C13	N2	C11	H1	179.9°	50.1°
C13	N2	C11	H2	60.5°	70.0°
N2	C13	H3	H4	120.0°	120.0°
N2	C13	H3	H5	120.0°	120.0°
N2	C13	H4	H5	120.0°	120.0°
C13	N2	C12	H14	180.0°	60.0°
C13	N2	C12	H15	60.0°	180.0°
C13	N2	C12	H16	60.0°	60.1°
N2	C11	C10	H1	120.2°	120.0°
N2	C11	C10	H2	120.2°	120.0°
N2	C11	C10	C8	167.9°	180.0°
N2	C11	H1	H2	119.5°	120.0°
C11	N2	C13	H3	58.8°	180.0°
C11	N2	C13	H4	178.8°	60.0°
C11	N2	C13	H5	61.2°	59.9°
N2	C11	C10	H12	47.8°	60.0°
N2	C11	C10	H13	72.0°	60.0°
C11	N2	C12	H14	58.9°	63.9°
C11	N2	C12	H15	61.1°	56.1°
C11	N2	C12	H16	178.9°	176.0°
C11	C10	C8	H12	120.0°	120.0°
C11	C10	C8	H13	120.1°	120.0°
C11	C10	C8	C7	111.8°	89.9°
C11	C10	C8	C4	68.2°	90.0°
C10	C11	H1	H2	119.5°	119.9°
C11	C10	H12	H13	119.8°	120.0°
C10	C8	C7	C4	179.9°	179.9°
C10	C8	C7	N1	179.9°	180.0°
C10	C8	C4	C3	179.9°	180.0°
C10	C8	C4	C5	0.0°	0.1°
C8	C10	C11	H1	72.0°	59.9°
C8	C10	C11	H2	47.7°	60.0°
C8	C10	H12	H13	119.8°	120.0°
C8	C7	N1	C3	0.1°	0.0°
C7	C8	C4	C3	0.0°	0.1°
C7	C8	C4	C5	180.0°	180.0°
C8	C7	C9	H9	90.1°	89.9°
C8	C7	C9	H10	149.9°	150.0°
C8	C7	C9	H11	30.0°	30.1°
C7	C8	C10	H12	128.1°	30.1°
C7	C8	C10	H13	8.2°	150.0°
C8	C7	N1	H17	180.0°	179.9°
N1	C7	C8	C4	0.1°	0.0°
C7	N1	C3	H17	180.0°	179.9°
C7	N1	C3	C4	0.0°	0.0°
C7	N1	C3	C2	180.0°	179.9°
N1	C7	C9	H9	90.0°	90.0°
N1	C7	C9	H10	30.0°	30.1°
N1	C7	C9	H11	149.9°	150.0°
C8	C4	C3	N1	0.0°	0.1°
C8	C4	C3	C5	180.0°	180.0°
C8	C4	C3	C2	180.0°	180.0°
C8	C4	C5	C6	180.0°	179.7°
C8	C4	C5	H8	0.0°	0.0°
C4	C8	C10	H12	51.8°	150.0°
C4	C8	C10	H13	171.7°	30.1°
N1	C3	C4	C2	180.0°	179.9°
N1	C3	C4	C5	180.0°	180.0°
N1	C3	C2	C1	180.0°	179.9°
N1	C3	C2	H7	0.0°	0.1°
C3	C4	C5	C6	0.1°	0.3°
C4	C3	C2	C1	0.0°	0.0°
C4	C3	C2	H7	180.0°	180.0°
C3	C4	C5	H8	179.9°	179.9°
C4	C3	N1	H17	180.0°	180.0°
C5	C4	C3	C2	0.0°	0.1°
C4	C5	C6	H8	180.0°	179.7°
C4	C5	C6	C1	0.1°	0.6°
C4	C5	C6	CL1	180.0°	180.0°
C3	C2	C1	H7	180.0°	180.0°
C3	C2	C1	C6	0.0°	0.3°
C3	C2	C1	H6	180.0°	179.9°
C2	C3	N1	H17	0.0°	0.1°
C5	C6	C1	C2	0.1°	0.5°
C5	C6	C1	CL1	180.0°	179.4°
C5	C6	C1	H6	180.0°	179.7°
C2	C1	C6	H6	180.0°	179.8°
C2	C1	C6	CL1	180.0°	180.0°
C6	C1	C2	H7	180.0°	179.7°
C1	C6	C5	H8	179.9°	179.7°
CL1	C6	C1	H6	0.0°	0.3°
CL1	C6	C5	H8	0.1°	0.3°
H1	C11	C10	H12	168.0°	60.0°
H1	C11	C10	H13	48.1°	180.0°
H2	C11	C10	H12	72.3°	180.0°
H2	C11	C10	H13	167.8°	60.1°
H3	C13	H4	H5	120.0°	120.1°
H6	C1	C2	H7	0.0°	0.0°
H9	C9	H10	H11	120.0°	120.0°
H14	C12	H15	H16	120.0°	120.0°

Release date:	2023-06-28
Definition date:	2023-06-15
Last modified:	2023-06-23
Release status:	REL
Processing site:	PDBJ
Derived from:	8JLZ