TW2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.38Å	1.37Å	Aromatic
C8	C9	sing	1.38Å	1.37Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C9	F1	sing	1.35Å	1.36Å
C9	C4	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.51Å	1.50Å
C3	N2	sing	1.47Å	1.44Å
N3	C11	trip	1.14Å	1.16Å
N2	C2	sing	1.38Å	1.37Å
C11	C10	sing	1.43Å	1.43Å
C2	C10	doub	1.39Å	1.42Å	Aromatic
C2	N1	sing	1.36Å	1.38Å	Aromatic
C10	C12	sing	1.47Å	1.43Å	Aromatic
N1	C1	sing	1.46Å	1.46Å
N1	C15	sing	1.37Å	1.37Å	Aromatic
C12	C15	doub	1.40Å	1.41Å	Aromatic
C12	C13	sing	1.40Å	1.41Å	Aromatic
N4	C13	sing	1.38Å	1.34Å
C15	N6	sing	1.33Å	1.33Å	Aromatic
C13	N5	doub	1.33Å	1.35Å	Aromatic
N6	C14	doub	1.32Å	1.33Å	Aromatic
N5	C14	sing	1.32Å	1.34Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
N2	H4	sing	1.01Å	1.00Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
N4	H7	sing	0.97Å	1.00Å
N4	H8	sing	0.97Å	1.00Å
C5	H9	sing	1.08Å	1.08Å
C6	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	120.9°	120.1°
C7	C8	C9	119.6°	120.0°
C8	C7	H11	119.6°	120.0°
C7	C8	H12	120.2°	120.0°
C7	C6	C5	119.8°	120.0°
C7	C6	H10	120.1°	120.0°
C6	C7	H11	119.6°	119.9°
C8	C9	F1	120.0°	120.0°
C8	C9	C4	120.5°	120.0°
C9	C8	H12	120.2°	120.1°
C6	C5	C4	119.5°	120.0°
C6	C5	H9	120.3°	120.0°
C5	C6	H10	120.1°	119.9°
F1	C9	C4	119.5°	120.0°
C9	C4	C5	119.8°	120.0°
C9	C4	C3	120.6°	120.0°
C5	C4	C3	119.6°	120.0°
C4	C5	H9	120.3°	120.0°
C4	C3	N2	112.7°	109.5°
C4	C3	H5	108.7°	109.5°
C4	C3	H6	108.6°	109.5°
C3	N2	C2	120.1°	111.0°
C3	N2	H4	106.8°	111.0°
N2	C3	H5	108.7°	109.5°
N2	C3	H6	108.7°	109.5°
N3	C11	C10	175.4°	179.9°
N2	C2	C10	130.2°	125.4°
N2	C2	N1	121.2°	125.4°
C2	N2	H4	106.8°	111.0°
C11	C10	C2	128.3°	127.0°
C11	C10	C12	125.5°	126.9°
C10	C2	N1	108.6°	109.2°
C2	C10	C12	106.2°	106.1°
C2	N1	C1	126.3°	124.7°
C2	N1	C15	109.3°	110.6°
C10	C12	C15	107.1°	106.3°
C10	C12	C13	134.8°	134.8°
C1	N1	C15	124.4°	124.7°
N1	C1	H1	109.5°	109.5°
N1	C1	H2	109.5°	109.5°
N1	C1	H3	109.5°	109.5°
N1	C15	C12	108.8°	107.9°
N1	C15	N6	130.3°	133.7°
C15	C12	C13	118.1°	118.9°
C12	C15	N6	120.8°	118.5°
C12	C13	N4	121.7°	120.8°
C12	C13	N5	117.8°	118.3°
N4	C13	N5	120.5°	120.8°
C13	N4	H7	109.5°	120.0°
C13	N4	H8	109.5°	120.0°
C15	N6	C14	119.6°	120.8°
C13	N5	C14	121.4°	120.9°
N6	C14	N5	122.3°	122.6°
N6	C14	H13	118.9°	118.7°
N5	C14	H13	118.9°	118.7°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.4°	109.4°
H2	C1	H3	109.5°	109.4°
H5	C3	H6	109.5°	109.4°
H7	N4	H8	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H11	180.0°	179.7°
C7	C8	C9	H12	180.0°	179.8°
C8	C7	C6	C5	0.1°	0.0°
C7	C8	C9	F1	179.1°	179.9°
C7	C8	C9	C4	0.5°	0.5°
C8	C7	C6	H10	179.9°	180.0°
C6	C7	C8	C9	0.4°	0.2°
C7	C6	C5	H10	180.0°	180.0°
C7	C6	C5	C4	0.1°	0.0°
C7	C6	C5	H9	179.9°	180.0°
C6	C7	C8	H12	179.6°	180.0°
C8	C9	F1	C4	178.6°	179.6°
C8	C9	C4	C5	0.3°	0.5°
C8	C9	C4	C3	177.8°	179.8°
C9	C8	C7	H11	179.6°	180.0°
C6	C5	C4	C9	0.0°	0.2°
C6	C5	C4	H9	180.0°	180.0°
C6	C5	C4	C3	178.1°	180.0°
C5	C6	C7	H11	179.9°	179.7°
F1	C9	C4	C5	178.9°	180.0°
F1	C9	C4	C3	0.8°	0.2°
F1	C9	C8	H12	0.9°	0.2°
C9	C4	C5	C3	178.1°	179.8°
C9	C4	C3	N2	143.9°	75.2°
C9	C4	C3	H5	95.6°	164.7°
C9	C4	C3	H6	23.4°	44.7°
C9	C4	C5	H9	179.9°	179.8°
C4	C9	C8	H12	179.5°	179.8°
C5	C4	C3	N2	38.1°	105.0°
C5	C4	C3	H5	82.4°	15.0°
C5	C4	C3	H6	158.6°	135.0°
C4	C5	C6	H10	179.9°	180.0°
C4	C3	N2	H5	120.5°	120.1°
C4	C3	N2	H6	120.5°	120.0°
C4	C3	N2	C2	114.6°	172.8°
C4	C3	N2	H4	7.0°	63.3°
C4	C3	H5	H6	118.5°	120.0°
C3	C4	C5	H9	1.9°	0.0°
C3	N2	C2	H4	121.5°	124.0°
C3	N2	C2	C10	15.7°	25.9°
C3	N2	C2	N1	162.5°	154.1°
N2	C3	H5	H6	118.5°	120.0°
N3	C11	C10	C2	114.7°	123.4°
N3	C11	C10	C12	65.8°	56.6°
N2	C2	C10	C11	1.5°	0.1°
N2	C2	C10	N1	178.4°	180.0°
N2	C2	C10	C12	178.1°	180.0°
N2	C2	N1	C1	2.2°	0.0°
N2	C2	N1	C15	178.4°	179.8°
C2	N2	C3	H5	124.9°	67.1°
C2	N2	C3	H6	5.9°	52.9°
C11	C10	C2	C12	179.6°	179.9°
C11	C10	C2	N1	179.9°	179.9°
C11	C10	C12	C15	179.9°	179.7°
C11	C10	C12	C13	1.5°	0.0°
C10	C2	N1	C1	179.2°	180.0°
C10	C2	N1	C15	0.3°	0.2°
C2	C10	C12	C15	0.3°	0.2°
C2	C10	C12	C13	178.8°	180.0°
C10	C2	N2	H4	105.8°	98.0°
N1	C2	C10	C12	0.3°	0.0°
C2	N1	C1	C15	179.4°	179.8°
C2	N1	C15	C12	0.1°	0.3°
C2	N1	C15	N6	179.7°	179.8°
C2	N1	C1	H1	180.0°	84.6°
C2	N1	C1	H2	60.0°	35.4°
C2	N1	C1	H3	60.0°	155.4°
N1	C2	N2	H4	75.9°	82.0°
C10	C12	C15	N1	0.1°	0.3°
C10	C12	C15	C13	178.8°	179.8°
C10	C12	C13	N4	1.8°	0.0°
C10	C12	C15	N6	179.5°	179.8°
C10	C12	C13	N5	178.6°	180.0°
C1	N1	C15	C12	179.4°	179.9°
C1	N1	C15	N6	0.2°	0.0°
N1	C1	H1	H2	120.0°	120.0°
N1	C1	H1	H3	120.0°	120.1°
N1	C1	H2	H3	120.0°	120.0°
N1	C15	C12	N6	179.7°	179.9°
N1	C15	C12	C13	179.0°	179.9°
N1	C15	N6	C14	179.0°	179.3°
C15	N1	C1	H1	0.7°	95.2°
C15	N1	C1	H2	119.3°	144.8°
C15	N1	C1	H3	120.6°	24.8°
C15	C12	C13	N4	179.8°	179.8°
C15	C12	C13	N5	0.2°	0.2°
C12	C15	N6	C14	0.6°	0.6°
C12	C13	N4	N5	179.6°	180.0°
C13	C12	C15	N6	0.7°	0.1°
C12	C13	N5	C14	0.4°	0.0°
C12	C13	N4	H7	179.6°	0.1°
C12	C13	N4	H8	59.6°	180.0°
N4	C13	N5	C14	179.2°	180.0°
C13	N4	H7	H8	120.0°	179.9°
C15	N6	C14	N5	0.0°	0.9°
C15	N6	C14	H13	180.0°	179.7°
C13	N5	C14	N6	0.5°	0.6°
N5	C13	N4	H7	0.0°	179.9°
N5	C13	N4	H8	120.0°	0.0°
C13	N5	C14	H13	179.5°	180.0°
N6	C14	N5	H13	180.0°	179.5°
H1	C1	H2	H3	120.0°	119.9°
H4	N2	C3	H5	113.5°	56.8°
H4	N2	C3	H6	127.4°	176.8°
H9	C5	C6	H10	0.1°	0.0°
H10	C6	C7	H11	0.1°	0.3°
H11	C7	C8	H12	0.4°	0.3°

Release date:	2021-07-07
Definition date:	2021-01-14
Last modified:	2021-07-02
Release status:	REL
Processing site:	PDBE
Derived from:	7BJM