TN8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C14	C9	sing	1.40Å	1.39Å	Aromatic
I	C12	sing	2.10Å	2.10Å
C12	C11	doub	1.38Å	1.39Å	Aromatic
C9	N2	sing	1.37Å	1.42Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
N2	C	doub	1.30Å	1.33Å
C11	C10	sing	1.38Å	1.38Å	Aromatic
N	C	sing	1.37Å	1.35Å
N	C1	sing	1.47Å	1.46Å
C	SE	sing	1.96Å	1.83Å
C2	C1	sing	1.53Å	1.48Å
C2	C3	sing	1.51Å	1.52Å
C3	C8	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
C6	S	sing	1.76Å	1.78Å
N1	S	sing	1.66Å	1.61Å
O1	S	doub	1.42Å	1.44Å
S	O	doub	1.42Å	1.45Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
SE	H12	sing	1.56Å	1.46Å
N	H13	sing	0.97Å	1.00Å
C7	H14	sing	1.08Å	1.08Å
N1	H15	sing	0.97Å	1.00Å
N1	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	119.6°	120.1°
C13	C14	C9	120.5°	119.8°
C14	C13	H10	120.2°	119.9°
C13	C14	H11	119.7°	120.1°
C13	C12	I	119.2°	119.8°
C13	C12	C11	120.7°	120.3°
C12	C13	H10	120.2°	119.9°
C14	C9	N2	116.4°	120.1°
C14	C9	C10	119.3°	119.7°
C9	C14	H11	119.8°	120.1°
I	C12	C11	120.1°	119.8°
C12	C11	C10	119.5°	120.1°
C12	C11	H9	120.3°	119.9°
N2	C9	C10	124.2°	120.2°
C9	N2	C	131.7°	120.0°
C9	C10	C11	120.3°	119.9°
C9	C10	H8	119.8°	120.1°
N2	C	N	118.2°	120.0°
N2	C	SE	128.2°	120.0°
C11	C10	H8	119.9°	120.0°
C10	C11	H9	120.2°	120.0°
C	N	C1	120.8°	120.0°
N	C	SE	113.6°	120.0°
C	N	H13	119.6°	120.0°
N	C1	C2	110.1°	109.5°
N	C1	H1	109.3°	109.4°
N	C1	H2	109.3°	109.5°
C1	N	H13	119.6°	120.0°
C	SE	H12	109.5°	101.0°
C1	C2	C3	115.4°	109.5°
C2	C1	H1	109.3°	109.5°
C2	C1	H2	109.3°	109.5°
C1	C2	H5	108.0°	109.5°
C1	C2	H6	108.0°	109.5°
C2	C3	C8	121.3°	120.0°
C2	C3	C4	120.1°	120.0°
C3	C2	H5	108.0°	109.5°
C3	C2	H6	108.0°	109.5°
C8	C3	C4	118.2°	120.0°
C3	C8	C7	121.5°	120.0°
C3	C8	H7	119.2°	120.0°
C3	C4	C5	121.6°	120.0°
C3	C4	H4	119.2°	120.0°
C8	C7	C6	119.7°	120.0°
C7	C8	H7	119.3°	120.0°
C8	C7	H14	120.1°	120.0°
C4	C5	C6	119.6°	120.0°
C4	C5	H3	120.2°	120.0°
C5	C4	H4	119.2°	120.0°
C7	C6	C5	119.4°	120.0°
C7	C6	S	119.6°	120.0°
C6	C7	H14	120.2°	120.0°
C5	C6	S	121.0°	120.0°
C6	C5	H3	120.2°	120.0°
C6	S	N1	108.9°	107.2°
C6	S	O1	106.1°	106.4°
C6	S	O	105.7°	106.4°
N1	S	O1	109.3°	106.4°
N1	S	O	110.8°	106.4°
S	N1	H15	109.5°	120.0°
S	N1	H16	109.5°	120.0°
O1	S	O	115.7°	123.1°
H1	C1	H2	109.5°	109.4°
H5	C2	H6	109.5°	109.5°
H15	N1	H16	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	H10	180.0°	179.4°
C13	C14	C9	H11	180.0°	179.5°
C14	C13	C12	I	177.9°	179.7°
C14	C13	C12	C11	0.9°	0.3°
C13	C14	C9	N2	178.9°	179.7°
C13	C14	C9	C10	0.5°	0.5°
C12	C13	C14	C9	0.2°	0.6°
C13	C12	I	C11	178.8°	179.9°
C13	C12	C11	C10	0.9°	0.0°
C13	C12	C11	H9	179.2°	180.0°
C12	C13	C14	H11	179.8°	179.9°
C14	C9	N2	C10	179.4°	179.8°
C14	C9	N2	C	147.4°	45.3°
C14	C9	C10	C11	0.5°	0.2°
C14	C9	C10	H8	179.6°	179.8°
C9	C14	C13	H10	179.8°	179.9°
I	C12	C11	C10	177.9°	180.0°
I	C12	C11	H9	2.1°	0.0°
I	C12	C13	H10	2.1°	0.4°
C12	C11	C10	C9	0.2°	0.0°
C12	C11	C10	H9	180.0°	180.0°
C12	C11	C10	H8	179.8°	180.0°
C11	C12	C13	H10	179.2°	179.7°
N2	C9	C10	C11	178.9°	180.0°
C9	N2	C	N	178.5°	180.0°
C9	N2	C	SE	2.0°	0.1°
N2	C9	C10	H8	1.1°	0.0°
N2	C9	C14	H11	1.1°	0.2°
C10	C9	N2	C	33.2°	134.9°
C9	C10	C11	H8	180.0°	180.0°
C9	C10	C11	H9	179.8°	180.0°
C10	C9	C14	H11	179.5°	180.0°
N2	C	N	SE	179.6°	179.9°
N2	C	N	C1	136.7°	180.0°
N2	C	SE	H12	180.0°	180.0°
N2	C	N	H13	43.4°	0.1°
C	N	C1	H13	180.0°	179.9°
C	N	C1	C2	136.0°	180.0°
C	N	C1	H1	103.9°	60.0°
C	N	C1	H2	15.9°	59.9°
N	C	SE	H12	0.5°	0.0°
C1	N	C	SE	43.8°	0.1°
N	C1	C2	H1	120.1°	120.0°
N	C1	C2	H2	120.1°	120.1°
N	C1	C2	C3	173.3°	180.0°
N	C1	H1	H2	119.7°	120.0°
N	C1	C2	H5	65.8°	59.9°
N	C1	C2	H6	52.4°	60.0°
SE	C	N	H13	136.2°	180.0°
C1	C2	C3	H5	120.9°	120.0°
C1	C2	C3	H6	120.9°	120.0°
C1	C2	C3	C8	69.1°	90.0°
C1	C2	C3	C4	118.3°	89.7°
C2	C1	H1	H2	119.7°	120.0°
C1	C2	H5	H6	117.3°	120.0°
C2	C1	N	H13	44.0°	0.0°
C2	C3	C8	C4	172.8°	179.7°
C2	C3	C8	C7	171.5°	180.0°
C2	C3	C4	C5	171.9°	179.7°
C3	C2	C1	H1	53.2°	60.0°
C3	C2	C1	H2	66.6°	59.9°
C2	C3	C4	H4	8.1°	0.2°
C3	C2	H5	H6	117.3°	120.0°
C2	C3	C8	H7	8.5°	0.3°
C3	C8	C7	H7	180.0°	179.7°
C8	C3	C4	C5	1.0°	0.0°
C3	C8	C7	C6	1.0°	0.5°
C8	C3	C4	H4	179.0°	180.0°
C8	C3	C2	H5	170.1°	30.0°
C8	C3	C2	H6	51.8°	150.0°
C3	C8	C7	H14	179.0°	180.0°
C4	C3	C8	C7	1.3°	0.3°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	H3	179.7°	180.0°
C4	C3	C2	H5	2.6°	150.3°
C4	C3	C2	H6	120.8°	30.3°
C4	C3	C8	H7	178.7°	180.0°
C8	C7	C6	H14	180.0°	179.5°
C8	C7	C6	C5	0.3°	0.5°
C8	C7	C6	S	178.8°	179.7°
C4	C5	C6	C7	0.0°	0.2°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	S	179.1°	180.0°
C7	C6	C5	S	179.1°	179.8°
C7	C6	S	N1	46.1°	90.2°
C7	C6	S	O1	163.7°	156.2°
C7	C6	S	O	73.0°	23.3°
C7	C6	C5	H3	180.0°	179.8°
C6	C7	C8	H7	179.0°	179.8°
C5	C6	S	N1	134.8°	90.0°
C5	C6	S	O1	17.2°	23.6°
C5	C6	S	O	106.1°	156.5°
C6	C5	C4	H4	179.6°	180.0°
C5	C6	C7	H14	179.7°	180.0°
C6	S	N1	O1	115.5°	113.5°
C6	S	N1	O	115.9°	113.6°
C6	S	O1	O	116.8°	122.9°
S	C6	C5	H3	0.9°	0.1°
S	C6	C7	H14	1.2°	0.2°
C6	S	N1	H15	180.0°	0.0°
C6	S	N1	H16	60.0°	180.0°
N1	S	O1	O	125.9°	122.9°
S	N1	H15	H16	120.0°	180.0°
O1	S	N1	H15	64.5°	113.5°
O1	S	N1	H16	55.5°	66.4°
O	S	N1	H15	64.1°	113.6°
O	S	N1	H16	175.8°	66.5°
H1	C1	C2	H5	174.1°	60.0°
H1	C1	C2	H6	67.7°	180.0°
H1	C1	N	H13	76.1°	120.0°
H2	C1	C2	H5	54.2°	180.0°
H2	C1	C2	H6	172.5°	60.1°
H2	C1	N	H13	164.1°	120.0°
H3	C5	C4	H4	0.4°	0.0°
H7	C8	C7	H14	1.0°	0.3°
H8	C10	C11	H9	0.2°	0.0°
H10	C13	C14	H11	0.1°	0.5°

Release date:	2022-03-02
Definition date:	2021-01-12
Last modified:	2022-02-25
Release status:	REL
Processing site:	PDBE
Derived from:	7BHH