T3G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	F	sing	1.35Å	1.35Å
C	C1	doub	1.38Å	1.37Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.37Å	Aromatic
C4	F1	sing	1.35Å	1.35Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C	sing	1.38Å	1.39Å	Aromatic
S	C5	sing	1.76Å	1.77Å
S	O	doub	1.42Å	1.43Å
S	O1	doub	1.42Å	1.43Å
N	S	sing	1.66Å	1.64Å
C6	N	sing	1.47Å	1.47Å
C7	C6	sing	1.53Å	1.50Å
N1	C7	sing	1.47Å	1.46Å
N1	C8	sing	1.47Å	1.47Å
C8	C9	sing	1.53Å	1.51Å
C9	N	sing	1.47Å	1.47Å
C10	N1	sing	1.35Å	1.35Å
C10	O2	doub	1.21Å	1.22Å
C11	C10	sing	1.51Å	1.51Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C1	H	sing	1.08Å	1.08Å
C11	H13	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C	C1	118.5°	120.0°
F	C	C5	119.9°	120.0°
C	C1	C2	118.4°	120.0°
C1	C	C5	121.6°	120.0°
C	C1	H	120.8°	120.0°
C1	C2	C3	121.7°	120.1°
C2	C1	H	120.8°	120.0°
C1	C2	H1	119.1°	119.9°
C2	C3	C4	118.7°	120.0°
C3	C2	H1	119.2°	120.0°
C2	C3	H2	120.6°	120.0°
C3	C4	F1	118.6°	120.0°
C3	C4	C5	121.3°	120.0°
C4	C3	H2	120.7°	120.0°
F1	C4	C5	120.1°	120.0°
C4	C5	C	118.3°	120.0°
C4	C5	S	121.3°	120.0°
C	C5	S	120.4°	120.0°
C5	S	O	107.3°	106.4°
C5	S	O1	108.6°	106.4°
C5	S	N	107.9°	107.2°
O	S	O1	119.6°	123.2°
O	S	N	106.1°	106.4°
O1	S	N	106.8°	106.4°
S	N	C6	116.7°	120.6°
S	N	C9	118.2°	120.6°
N	C6	C7	108.0°	108.7°
C6	N	C9	112.0°	118.8°
N	C6	H3	109.8°	109.6°
N	C6	H4	109.8°	109.6°
C6	C7	N1	109.4°	108.7°
C7	C6	H3	109.8°	109.6°
C7	C6	H4	109.8°	109.8°
C6	C7	H5	109.5°	109.6°
C6	C7	H6	109.5°	109.6°
C7	N1	C8	111.2°	118.8°
C7	N1	C10	120.7°	120.6°
N1	C7	H5	109.5°	109.6°
N1	C7	H6	109.5°	109.6°
N1	C8	C9	110.0°	108.6°
C8	N1	C10	128.1°	120.6°
N1	C8	H7	109.3°	109.6°
N1	C8	H8	109.3°	109.6°
C8	C9	N	108.9°	108.6°
C9	C8	H7	109.3°	109.6°
C9	C8	H8	109.3°	109.6°
C8	C9	H9	109.6°	109.6°
C8	C9	H10	109.6°	109.6°
N	C9	H9	109.6°	109.6°
N	C9	H10	109.6°	109.6°
N1	C10	O2	121.9°	120.0°
N1	C10	C11	118.4°	120.0°
O2	C10	C11	119.7°	120.0°
C10	C11	H13	109.5°	109.5°
C10	C11	H11	109.5°	109.5°
C10	C11	H12	109.4°	109.5°
H3	C6	H4	109.5°	109.6°
H5	C7	H6	109.5°	109.8°
H7	C8	H8	109.5°	109.8°
H13	C11	H11	109.5°	109.5°
H13	C11	H12	109.5°	109.4°
H11	C11	H12	109.5°	109.5°
H9	C9	H10	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C	C1	C5	180.0°	180.0°
F	C	C1	C2	180.0°	180.0°
F	C	C5	C4	179.9°	180.0°
F	C	C5	S	0.3°	0.0°
F	C	C1	H	0.0°	0.0°
C	C1	C2	H	180.0°	180.0°
C	C1	C2	C3	0.2°	0.0°
C1	C	C5	C4	0.1°	0.1°
C1	C	C5	S	179.7°	180.0°
C	C1	C2	H1	179.8°	180.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C2	C1	C	C5	0.0°	0.0°
C1	C2	C3	H2	179.7°	179.7°
C2	C3	C4	H2	180.0°	179.7°
C2	C3	C4	F1	179.7°	179.7°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	C1	H	179.8°	180.0°
C3	C4	F1	C5	179.9°	179.7°
C3	C4	C5	C	0.0°	0.1°
C3	C4	C5	S	179.5°	180.0°
C4	C3	C2	H1	179.7°	180.0°
F1	C4	C5	C	179.9°	179.7°
F1	C4	C5	S	0.6°	0.3°
F1	C4	C3	H2	0.3°	0.0°
C4	C5	C	S	179.6°	180.0°
C4	C5	S	O	163.9°	156.5°
C4	C5	S	O1	33.3°	23.5°
C4	C5	S	N	82.2°	90.0°
C5	C4	C3	H2	179.8°	179.8°
C	C5	S	O	15.7°	23.6°
C	C5	S	O1	146.3°	156.5°
C	C5	S	N	98.3°	90.0°
C5	C	C1	H	180.0°	179.9°
C5	S	O	O1	124.2°	123.0°
C5	S	O	N	115.2°	114.1°
C5	S	O1	N	116.2°	114.1°
C5	S	N	C6	49.4°	90.0°
C5	S	N	C9	88.7°	90.0°
O	S	O1	N	120.3°	122.9°
O	S	N	C6	65.3°	23.5°
O	S	N	C9	156.6°	156.5°
O1	S	N	C6	166.1°	156.5°
O1	S	N	C9	27.9°	23.5°
S	N	C6	C9	140.6°	180.0°
S	N	C6	C7	159.3°	124.7°
S	N	C9	C8	161.6°	124.7°
S	N	C6	H3	39.5°	5.0°
S	N	C6	H4	80.9°	115.3°
S	N	C9	H9	41.7°	115.5°
S	N	C9	H10	78.5°	5.0°
N	C6	C7	H3	119.8°	119.8°
N	C6	C7	H4	119.8°	119.9°
N	C6	C7	N1	59.7°	49.4°
C6	N	C9	C8	58.5°	55.2°
N	C6	H3	H4	120.7°	120.3°
N	C6	C7	H5	60.3°	70.3°
N	C6	C7	H6	179.6°	169.2°
C6	N	C9	H9	178.4°	64.5°
C6	N	C9	H10	61.4°	175.0°
C6	C7	N1	H5	120.0°	119.7°
C6	C7	N1	H6	120.0°	119.8°
C6	C7	N1	C8	60.4°	55.2°
C7	C6	N	C9	60.1°	55.2°
C6	C7	N1	C10	118.6°	124.5°
C7	C6	H3	H4	120.7°	120.5°
C6	C7	H5	H6	120.1°	120.5°
C7	N1	C8	C10	178.9°	179.7°
C7	N1	C8	C9	58.6°	55.2°
C7	N1	C10	O2	9.9°	0.0°
C7	N1	C10	C11	167.4°	180.0°
N1	C7	C6	H3	179.4°	169.2°
N1	C7	C6	H4	60.1°	70.4°
N1	C7	H5	H6	120.0°	120.4°
C7	N1	C8	H7	61.5°	174.9°
C7	N1	C8	H8	178.6°	64.5°
N1	C8	C9	H7	120.1°	119.7°
N1	C8	C9	H8	120.1°	119.7°
N1	C8	C9	N	56.1°	49.5°
C8	N1	C10	O2	171.2°	179.7°
C8	N1	C10	C11	11.5°	0.3°
C8	N1	C7	H5	59.5°	64.6°
C8	N1	C7	H6	179.6°	175.0°
N1	C8	H7	H8	119.8°	120.4°
N1	C8	C9	H9	176.0°	70.3°
N1	C8	C9	H10	63.8°	169.1°
C8	C9	N	H9	119.9°	119.8°
C8	C9	N	H10	119.9°	119.7°
C9	C8	N1	C10	120.4°	124.5°
C9	C8	H7	H8	119.7°	120.5°
C8	C9	H9	H10	120.3°	120.4°
C9	N	C6	H3	179.9°	175.0°
C9	N	C6	H4	59.7°	64.7°
N	C9	C8	H7	64.0°	169.2°
N	C9	C8	H8	176.2°	70.3°
N	C9	H9	H10	120.3°	120.4°
N1	C10	O2	C11	177.3°	180.0°
C10	N1	C7	H5	121.4°	115.8°
C10	N1	C7	H6	1.4°	4.7°
C10	N1	C8	H7	119.5°	4.8°
C10	N1	C8	H8	0.3°	115.8°
N1	C10	C11	H13	177.4°	60.0°
N1	C10	C11	H11	57.3°	180.0°
N1	C10	C11	H12	62.7°	59.9°
O2	C10	C11	H13	0.0°	120.0°
O2	C10	C11	H11	120.0°	0.0°
O2	C10	C11	H12	120.0°	120.1°
C10	C11	H13	H11	120.0°	120.0°
C10	C11	H13	H12	120.0°	120.0°
C10	C11	H11	H12	120.0°	120.0°
H3	C6	C7	H5	59.5°	49.4°
H3	C6	C7	H6	60.6°	71.1°
H4	C6	C7	H5	179.9°	169.8°
H4	C6	C7	H6	59.8°	49.3°
H7	C8	C9	H9	55.9°	49.4°
H7	C8	C9	H10	176.1°	71.1°
H8	C8	C9	H9	63.9°	169.9°
H8	C8	C9	H10	56.3°	49.4°
H	C1	C2	H1	0.2°	0.0°
H13	C11	H11	H12	120.0°	120.0°
H1	C2	C3	H2	0.3°	0.3°

Release date:	2020-03-25
Definition date:	2020-03-16
Last modified:	2020-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	5REP