TQB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.46Å
C1	N	sing	1.47Å	1.47Å
N	C2	sing	1.37Å	1.42Å
C2	N1	doub	1.33Å	1.33Å
C2	C15	sing	1.47Å	1.45Å
N1	C3	sing	1.33Å	1.36Å
C14	C15	doub	1.40Å	1.40Å	Aromatic
C14	C13	sing	1.37Å	1.39Å	Aromatic
C15	C10	sing	1.41Å	1.41Å	Aromatic
C3	O	doub	1.22Å	1.23Å
C3	N2	sing	1.35Å	1.41Å
C13	C12	doub	1.39Å	1.38Å	Aromatic
C10	N2	sing	1.38Å	1.39Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
N2	C4	sing	1.40Å	1.43Å
C9	C4	doub	1.39Å	1.38Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C12	CL	sing	1.74Å	1.73Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.08Å	1.08Å
C5	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	114.2°	120.0°
C	N	C2	118.7°	120.0°
N	C	H10	109.5°	109.5°
N	C	H11	109.5°	109.4°
N	C	H12	109.4°	109.5°
C1	N	C2	126.8°	120.0°
N	C1	H1	109.5°	109.5°
N	C1	H2	109.5°	109.5°
N	C1	H3	109.5°	109.5°
N	C2	N1	113.2°	120.8°
N	C2	C15	121.0°	120.8°
N1	C2	C15	124.5°	118.5°
C2	N1	C3	119.5°	121.8°
C2	C15	C14	125.6°	121.9°
C2	C15	C10	115.1°	118.1°
N1	C3	O	122.1°	118.5°
N1	C3	N2	118.7°	122.9°
C15	C14	C13	120.3°	119.6°
C14	C15	C10	119.3°	119.9°
C15	C14	H9	119.9°	120.2°
C14	C13	C12	119.2°	120.7°
C14	C13	H8	120.4°	119.7°
C13	C14	H9	119.8°	120.3°
C15	C10	N2	118.7°	118.5°
C15	C10	C11	120.0°	119.6°
O	C3	N2	119.2°	118.5°
C3	N2	C10	121.8°	120.2°
C3	N2	C4	117.2°	119.9°
C13	C12	C11	121.9°	120.7°
C13	C12	CL	119.1°	119.7°
C12	C13	H8	120.4°	119.7°
N2	C10	C11	121.3°	121.9°
C10	N2	C4	120.6°	119.9°
C10	C11	C12	119.2°	119.5°
C10	C11	H7	120.4°	120.2°
N2	C4	C9	118.9°	120.1°
N2	C4	C5	120.3°	120.1°
C4	C9	C8	119.7°	119.9°
C9	C4	C5	120.8°	119.9°
C4	C9	H6	120.1°	120.1°
C9	C8	C7	120.2°	120.1°
C9	C8	H5	119.9°	120.0°
C8	C9	H6	120.2°	120.0°
C11	C12	CL	119.0°	119.6°
C12	C11	H7	120.4°	120.3°
C4	C5	C6	119.1°	119.9°
C4	C5	H14	120.4°	120.0°
C8	C7	C6	120.3°	120.1°
C8	C7	H4	119.8°	119.9°
C7	C8	H5	119.9°	119.9°
C5	C6	C7	120.0°	120.1°
C5	C6	H13	120.0°	119.9°
C6	C5	H14	120.5°	120.1°
C6	C7	H4	119.8°	120.0°
C7	C6	H13	120.0°	120.0°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.4°	109.5°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C2	173.9°	180.0°
C	N	C2	N1	14.6°	177.4°
C	N	C2	C15	178.1°	2.3°
C	N	C1	H1	180.0°	180.0°
C	N	C1	H2	60.0°	60.0°
C	N	C1	H3	60.0°	60.0°
N	C	H10	H11	120.0°	120.0°
N	C	H10	H12	120.0°	120.0°
N	C	H11	H12	120.0°	120.0°
C1	N	C2	N1	159.1°	2.6°
C1	N	C2	C15	8.2°	177.7°
N	C1	H1	H2	120.0°	120.0°
N	C1	H1	H3	120.0°	120.0°
N	C1	H2	H3	120.0°	120.0°
C1	N	C	H10	180.0°	114.0°
C1	N	C	H11	60.0°	126.0°
C1	N	C	H12	60.0°	6.0°
N	C2	N1	C15	166.8°	179.7°
N	C2	N1	C3	163.7°	179.7°
N	C2	C15	C14	23.0°	0.3°
N	C2	C15	C10	157.4°	179.7°
C2	N	C1	H1	6.1°	0.0°
C2	N	C1	H2	126.0°	120.0°
C2	N	C1	H3	114.0°	120.0°
C2	N	C	H10	5.6°	66.0°
C2	N	C	H11	114.5°	54.0°
C2	N	C	H12	125.5°	174.0°
N1	C2	C15	C14	171.1°	180.0°
N1	C2	C15	C10	8.5°	0.0°
C2	N1	C3	O	172.2°	179.9°
C2	N1	C3	N2	8.8°	0.1°
C15	C2	N1	C3	3.1°	0.0°
C2	C15	C14	C10	179.5°	180.0°
C2	C15	C14	C13	178.2°	179.9°
C2	C15	C10	N2	1.7°	0.0°
C2	C15	C10	C11	178.8°	180.0°
C2	C15	C14	H9	1.8°	0.0°
N1	C3	O	N2	179.0°	180.0°
N1	C3	N2	C10	15.6°	0.1°
N1	C3	N2	C4	172.0°	180.0°
C15	C14	C13	H9	180.0°	179.9°
C15	C14	C13	C12	1.7°	0.1°
C14	C15	C10	N2	177.9°	180.0°
C14	C15	C10	C11	1.7°	0.0°
C15	C14	C13	H8	178.3°	180.0°
C13	C14	C15	C10	2.3°	0.1°
C14	C13	C12	H8	180.0°	179.9°
C14	C13	C12	C11	0.5°	0.1°
C14	C13	C12	CL	179.6°	180.0°
C15	C10	N2	C3	9.9°	0.1°
C15	C10	N2	C11	179.6°	179.9°
C15	C10	N2	C4	177.9°	180.0°
C15	C10	C11	C12	0.5°	0.1°
C15	C10	C11	H7	179.5°	180.0°
C10	C15	C14	H9	177.7°	180.0°
O	C3	N2	C10	165.4°	179.9°
O	C3	N2	C4	7.1°	0.0°
C3	N2	C10	C4	172.2°	179.9°
C3	N2	C10	C11	169.7°	180.0°
C3	N2	C4	C9	86.5°	69.1°
C3	N2	C4	C5	92.6°	110.9°
C13	C12	C11	C10	0.1°	0.1°
C13	C12	C11	CL	179.2°	179.9°
C13	C12	C11	H7	179.9°	179.9°
C12	C13	C14	H9	178.3°	180.0°
C10	N2	C4	C9	100.9°	110.9°
N2	C10	C11	C12	179.1°	180.0°
C10	N2	C4	C5	79.9°	69.2°
N2	C10	C11	H7	0.9°	0.0°
C11	C10	N2	C4	2.5°	0.1°
C10	C11	C12	H7	180.0°	180.0°
C10	C11	C12	CL	179.0°	180.0°
N2	C4	C9	C5	179.1°	180.0°
N2	C4	C9	C8	179.6°	180.0°
N2	C4	C5	C6	179.4°	180.0°
N2	C4	C9	H6	0.4°	0.1°
N2	C4	C5	H14	0.6°	0.1°
C4	C9	C8	H6	180.0°	179.9°
C4	C9	C8	C7	0.4°	0.0°
C9	C4	C5	C6	0.3°	0.0°
C4	C9	C8	H5	179.7°	180.0°
C9	C4	C5	H14	179.7°	179.9°
C8	C9	C4	C5	0.4°	0.0°
C9	C8	C7	H5	180.0°	180.0°
C9	C8	C7	C6	0.2°	0.0°
C9	C8	C7	H4	179.9°	179.7°
C11	C12	C13	H8	179.6°	180.0°
CL	C12	C11	H7	1.0°	0.0°
CL	C12	C13	H8	0.4°	0.0°
C4	C5	C6	H14	180.0°	179.9°
C4	C5	C6	C7	0.1°	0.0°
C5	C4	C9	H6	179.6°	179.9°
C4	C5	C6	H13	179.9°	179.7°
C8	C7	C6	C5	0.0°	0.0°
C8	C7	C6	H4	180.0°	179.7°
C7	C8	C9	H6	179.6°	179.9°
C8	C7	C6	H13	180.0°	179.7°
C5	C6	C7	H13	180.0°	179.7°
C5	C6	C7	H4	180.0°	179.7°
C6	C7	C8	H5	179.9°	180.0°
C7	C6	C5	H14	179.9°	179.9°
H1	C1	H2	H3	120.0°	120.0°
H4	C7	C8	H5	0.1°	0.3°
H4	C7	C6	H13	0.0°	0.0°
H5	C8	C9	H6	0.3°	0.1°
H8	C13	C14	H9	1.7°	0.1°
H10	C	H11	H12	120.0°	120.0°
H13	C6	C5	H14	0.1°	0.4°

Release date:	2021-04-21
Definition date:	2021-01-12
Last modified:	2021-04-16
Release status:	REL
Processing site:	PDBE
Derived from:	7BHV