TNW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
C1	N	sing	1.47Å	1.47Å
N	C2	sing	1.37Å	1.42Å
C2	N1	doub	1.32Å	1.33Å
C2	C16	sing	1.47Å	1.45Å
N1	C3	sing	1.33Å	1.36Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.37Å	1.38Å	Aromatic
C16	C11	sing	1.41Å	1.40Å	Aromatic
C3	O	doub	1.22Å	1.23Å
C3	N2	sing	1.34Å	1.40Å
C14	C13	doub	1.39Å	1.38Å	Aromatic
C11	N2	sing	1.38Å	1.40Å
C11	C12	doub	1.39Å	1.39Å	Aromatic
N2	C4	sing	1.40Å	1.43Å
C13	C12	sing	1.38Å	1.38Å	Aromatic
C13	CL	sing	1.74Å	1.74Å
C10	C4	doub	1.39Å	1.39Å	Aromatic
C10	C8	sing	1.38Å	1.38Å	Aromatic
C9	C8	sing	1.51Å	1.51Å
C4	C5	sing	1.39Å	1.39Å	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
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.08Å	1.08Å
C5	H16	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	119.7°	120.0°
N	C	H12	109.5°	109.5°
N	C	H13	109.5°	109.4°
N	C	H14	109.4°	109.5°
C1	N	C2	125.9°	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	111.5°	120.8°
N	C2	C16	121.7°	120.7°
N1	C2	C16	124.5°	118.5°
C2	N1	C3	119.1°	121.8°
C2	C16	C15	125.4°	122.0°
C2	C16	C11	115.1°	118.1°
N1	C3	O	122.3°	118.5°
N1	C3	N2	118.6°	123.0°
C16	C15	C14	120.4°	119.6°
C15	C16	C11	119.4°	120.0°
C16	C15	H11	119.8°	120.2°
C15	C14	C13	119.2°	120.6°
C15	C14	H10	120.4°	119.7°
C14	C15	H11	119.8°	120.1°
C16	C11	N2	118.8°	118.5°
C16	C11	C12	119.9°	119.6°
O	C3	N2	118.7°	118.5°
C3	N2	C11	121.6°	120.1°
C3	N2	C4	118.7°	120.0°
C14	C13	C12	121.8°	120.6°
C14	C13	CL	119.2°	119.7°
C13	C14	H10	120.4°	119.6°
N2	C11	C12	121.3°	121.9°
C11	N2	C4	119.4°	119.9°
C11	C12	C13	119.1°	119.5°
C11	C12	H9	120.4°	120.2°
N2	C4	C10	115.7°	120.1°
N2	C4	C5	123.0°	120.1°
C12	C13	CL	119.0°	119.6°
C13	C12	H9	120.5°	120.2°
C4	C10	C8	120.8°	120.0°
C10	C4	C5	121.4°	119.8°
C4	C10	H8	119.6°	120.0°
C10	C8	C9	120.2°	120.0°
C10	C8	C7	118.1°	120.0°
C8	C10	H8	119.6°	120.0°
C9	C8	C7	121.7°	120.0°
C8	C9	H5	109.5°	109.5°
C8	C9	H6	109.4°	109.5°
C8	C9	H7	109.5°	109.4°
C4	C5	C6	118.2°	119.9°
C4	C5	H16	120.9°	120.0°
C8	C7	C6	121.6°	120.1°
C8	C7	H4	119.2°	119.9°
C5	C6	C7	119.9°	120.1°
C5	C6	H15	120.1°	120.0°
C6	C5	H16	120.9°	120.0°
C6	C7	H4	119.2°	120.0°
C7	C6	H15	120.1°	119.9°
H1	C1	H2	109.4°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.5°	109.5°
H6	C9	H7	109.4°	109.4°
H12	C	H13	109.4°	109.4°
H12	C	H14	109.5°	109.5°
H13	C	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C2	174.6°	180.0°
C	N	C2	N1	16.6°	175.5°
C	N	C2	C16	179.8°	4.8°
C	N	C1	H1	180.0°	90.0°
C	N	C1	H2	60.0°	29.9°
C	N	C1	H3	60.0°	150.0°
N	C	H12	H13	120.0°	120.0°
N	C	H12	H14	120.0°	120.1°
N	C	H13	H14	120.0°	120.0°
C1	N	C2	N1	157.8°	4.6°
C1	N	C2	C16	5.8°	175.2°
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	H12	180.0°	5.8°
C1	N	C	H13	60.0°	125.8°
C1	N	C	H14	60.0°	114.2°
N	C2	N1	C16	163.1°	179.8°
N	C2	N1	C3	163.4°	179.7°
N	C2	C16	C15	26.0°	0.2°
N	C2	C16	C11	154.1°	179.7°
C2	N	C1	H1	5.4°	90.0°
C2	N	C1	H2	125.3°	150.0°
C2	N	C1	H3	114.7°	30.0°
C2	N	C	H12	5.0°	174.2°
C2	N	C	H13	115.0°	54.3°
C2	N	C	H14	125.0°	65.7°
N1	C2	C16	C15	172.6°	180.0°
N1	C2	C16	C11	7.4°	0.1°
C2	N1	C3	O	173.8°	180.0°
C2	N1	C3	N2	12.7°	0.1°
C16	C2	N1	C3	0.3°	0.0°
C2	C16	C15	C11	180.0°	179.9°
C2	C16	C15	C14	178.1°	180.0°
C2	C16	C11	N2	2.4°	0.1°
C2	C16	C11	C12	177.9°	180.0°
C2	C16	C15	H11	1.9°	0.1°
N1	C3	O	N2	173.5°	179.9°
N1	C3	N2	C11	17.8°	0.1°
N1	C3	N2	C4	167.8°	180.0°
C16	C15	C14	H11	180.0°	179.9°
C16	C15	C14	C13	1.1°	0.1°
C15	C16	C11	N2	177.6°	180.0°
C15	C16	C11	C12	2.1°	0.1°
C16	C15	C14	H10	178.9°	180.0°
C14	C15	C16	C11	2.0°	0.1°
C15	C14	C13	H10	180.0°	180.0°
C15	C14	C13	C12	0.4°	0.1°
C15	C14	C13	CL	179.2°	180.0°
C16	C11	N2	C3	9.8°	0.1°
C16	C11	N2	C12	179.7°	179.8°
C16	C11	N2	C4	175.9°	180.0°
C16	C11	C12	C13	1.4°	0.1°
C16	C11	C12	H9	178.6°	180.0°
C11	C16	C15	H11	178.1°	180.0°
O	C3	N2	C11	168.5°	180.0°
O	C3	N2	C4	5.9°	0.0°
C3	N2	C11	C4	174.3°	179.9°
C3	N2	C11	C12	169.9°	180.0°
C3	N2	C4	C10	94.8°	65.1°
C3	N2	C4	C5	86.3°	114.9°
C14	C13	C12	C11	0.6°	0.1°
C14	C13	C12	CL	178.8°	179.9°
C14	C13	C12	H9	179.5°	180.0°
C13	C14	C15	H11	178.9°	180.0°
N2	C11	C12	C13	178.3°	180.0°
C11	N2	C4	C10	90.7°	114.8°
C11	N2	C4	C5	88.2°	65.2°
N2	C11	C12	H9	1.7°	0.1°
C12	C11	N2	C4	4.4°	0.1°
C11	C12	C13	H9	180.0°	179.9°
C11	C12	C13	CL	179.3°	180.0°
N2	C4	C10	C5	179.0°	180.0°
N2	C4	C10	C8	179.7°	180.0°
N2	C4	C5	C6	179.6°	180.0°
N2	C4	C10	H8	0.3°	0.0°
N2	C4	C5	H16	0.4°	0.1°
C12	C13	C14	H10	179.6°	180.0°
CL	C13	C12	H9	0.7°	0.0°
CL	C13	C14	H10	0.8°	0.0°
C4	C10	C8	H8	180.0°	179.9°
C4	C10	C8	C9	179.7°	179.9°
C4	C10	C8	C7	0.6°	0.0°
C10	C4	C5	C6	0.7°	0.0°
C10	C4	C5	H16	179.3°	179.9°
C10	C8	C9	C7	179.0°	179.9°
C8	C10	C4	C5	0.7°	0.0°
C10	C8	C7	C6	0.6°	0.0°
C10	C8	C7	H4	179.4°	179.7°
C10	C8	C9	H5	90.5°	90.0°
C10	C8	C9	H6	149.5°	30.1°
C10	C8	C9	H7	29.5°	150.0°
C9	C8	C7	C6	179.6°	180.0°
C9	C8	C7	H4	0.4°	0.2°
C8	C9	H5	H6	120.0°	120.0°
C8	C9	H5	H7	120.0°	120.0°
C8	C9	H6	H7	120.0°	119.9°
C9	C8	C10	H8	0.3°	0.0°
C4	C5	C6	H16	180.0°	180.0°
C4	C5	C6	C7	0.6°	0.0°
C5	C4	C10	H8	179.3°	180.0°
C4	C5	C6	H15	179.4°	179.7°
C8	C7	C6	C5	0.6°	0.0°
C8	C7	C6	H4	180.0°	179.8°
C7	C8	C9	H5	90.5°	90.0°
C7	C8	C9	H6	29.5°	150.0°
C7	C8	C9	H7	149.5°	30.1°
C7	C8	C10	H8	179.4°	180.0°
C8	C7	C6	H15	179.4°	179.7°
C5	C6	C7	H15	180.0°	179.7°
C5	C6	C7	H4	179.4°	179.7°
C7	C6	C5	H16	179.3°	180.0°
H1	C1	H2	H3	120.0°	120.0°
H4	C7	C6	H15	0.6°	0.1°
H5	C9	H6	H7	120.0°	120.0°
H10	C14	C15	H11	1.1°	0.0°
H12	C	H13	H14	120.0°	120.0°
H15	C6	C5	H16	0.7°	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:	7BHW