T3V

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	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C	sing	1.39Å	1.40Å	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	1.46Å
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	1.50Å
C4	H3	sing	1.08Å	1.08Å
C6	H5	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C1	H	sing	1.08Å	1.08Å
C11	H14	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C9	H11	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	120.5°	120.0°
C	C1	C2	119.0°	119.9°
C1	C	C5	121.0°	120.0°
C	C1	H	120.5°	120.0°
C1	C2	C3	120.8°	120.1°
C2	C1	H	120.5°	120.0°
C1	C2	H1	119.6°	120.0°
C2	C3	C4	120.2°	120.0°
C3	C2	H1	119.6°	120.0°
C2	C3	H2	119.9°	120.0°
C3	C4	C5	119.8°	120.1°
C3	C4	H3	120.1°	120.0°
C4	C3	H2	119.9°	120.0°
C4	C5	C	119.1°	119.9°
C4	C5	S	120.0°	120.0°
C5	C4	H3	120.1°	120.0°
C	C5	S	120.8°	120.0°
C5	S	O	108.0°	106.4°
C5	S	O1	107.3°	106.4°
C5	S	N	108.5°	107.3°
O	S	O1	119.7°	123.1°
O	S	N	106.0°	106.4°
O1	S	N	106.9°	106.4°
S	N	C6	116.9°	120.6°
S	N	C9	117.8°	120.6°
N	C6	C7	108.9°	108.6°
C6	N	C9	112.0°	118.8°
N	C6	H5	109.6°	109.6°
N	C6	H4	109.6°	109.6°
C6	C7	N1	109.7°	108.6°
C7	C6	H5	109.6°	109.6°
C7	C6	H4	109.6°	109.8°
C6	C7	H7	109.4°	109.7°
C6	C7	H6	109.4°	109.6°
C7	N1	C8	111.7°	118.9°
C7	N1	C10	125.3°	120.6°
N1	C7	H7	109.4°	109.6°
N1	C7	H6	109.4°	109.6°
N1	C8	C9	110.1°	108.6°
C8	N1	C10	122.9°	120.5°
N1	C8	H9	109.3°	109.7°
N1	C8	H8	109.3°	109.6°
C8	C9	N	108.7°	108.6°
C9	C8	H9	109.3°	109.6°
C9	C8	H8	109.3°	109.6°
C8	C9	H11	109.7°	109.6°
C8	C9	H10	109.6°	109.7°
N	C9	H11	109.7°	109.6°
N	C9	H10	109.7°	109.6°
N1	C10	O2	122.3°	120.0°
N1	C10	C11	117.6°	120.0°
O2	C10	C11	120.1°	120.0°
C10	C11	H14	109.5°	109.5°
C10	C11	H12	109.5°	109.5°
C10	C11	H13	109.4°	109.5°
H5	C6	H4	109.5°	109.6°
H7	C7	H6	109.5°	109.7°
H9	C8	H8	109.4°	109.8°
H14	C11	H12	109.4°	109.5°
H14	C11	H13	109.5°	109.6°
H12	C11	H13	109.5°	109.4°
H11	C9	H10	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C	C1	C5	179.7°	179.9°
F	C	C1	C2	179.9°	180.0°
F	C	C5	C4	179.8°	180.0°
F	C	C5	S	0.7°	0.1°
F	C	C1	H	0.1°	0.1°
C	C1	C2	H	180.0°	180.0°
C	C1	C2	C3	0.2°	0.0°
C1	C	C5	C4	0.5°	0.1°
C1	C	C5	S	179.6°	180.0°
C	C1	C2	H1	179.8°	180.0°
C1	C2	C3	H1	180.0°	179.9°
C1	C2	C3	C4	0.0°	0.1°
C2	C1	C	C5	0.4°	0.1°
C1	C2	C3	H2	180.0°	179.7°
C2	C3	C4	H2	180.0°	179.8°
C2	C3	C4	C5	0.1°	0.1°
C2	C3	C4	H3	179.9°	179.8°
C3	C2	C1	H	179.8°	179.9°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	C	0.3°	0.0°
C3	C4	C5	S	179.5°	179.9°
C4	C3	C2	H1	180.0°	180.0°
C4	C5	C	S	179.1°	179.9°
C4	C5	S	O	140.0°	131.5°
C4	C5	S	O1	9.7°	1.4°
C4	C5	S	N	105.5°	115.0°
C5	C4	C3	H2	179.9°	179.7°
C	C5	S	O	39.1°	48.6°
C	C5	S	O1	169.4°	178.5°
C	C5	S	N	75.4°	65.0°
C	C5	C4	H3	179.7°	179.7°
C5	C	C1	H	179.6°	180.0°
C5	S	O	O1	123.1°	123.0°
C5	S	O	N	116.1°	114.2°
C5	S	O1	N	116.2°	114.2°
C5	S	N	C6	67.0°	90.0°
C5	S	N	C9	71.0°	90.0°
S	C5	C4	H3	0.5°	0.2°
O	S	O1	N	120.4°	122.8°
O	S	N	C6	48.8°	23.6°
O	S	N	C9	173.2°	156.4°
O1	S	N	C6	177.5°	156.5°
O1	S	N	C9	44.5°	23.6°
S	N	C6	C9	140.3°	180.0°
S	N	C6	C7	160.6°	124.8°
S	N	C9	C8	161.5°	124.8°
S	N	C6	H5	79.5°	5.1°
S	N	C6	H4	40.7°	115.3°
S	N	C9	H11	78.6°	115.4°
S	N	C9	H10	41.6°	5.0°
N	C6	C7	H5	119.9°	119.8°
N	C6	C7	H4	119.9°	119.8°
N	C6	C7	N1	57.4°	49.4°
C6	N	C9	C8	58.6°	55.2°
N	C6	H5	H4	120.3°	120.4°
N	C6	C7	H7	177.5°	70.3°
N	C6	C7	H6	62.6°	169.2°
C6	N	C9	H11	61.3°	64.5°
C6	N	C9	H10	178.5°	175.0°
C6	C7	N1	H7	120.0°	119.8°
C6	C7	N1	H6	120.1°	119.7°
C6	C7	N1	C8	58.6°	55.2°
C7	C6	N	C9	59.1°	55.2°
C6	C7	N1	C10	120.8°	124.5°
C7	C6	H5	H4	120.3°	120.5°
C6	C7	H7	H6	119.9°	120.5°
C7	N1	C8	C10	179.4°	179.7°
C7	N1	C8	C9	58.5°	55.2°
C7	N1	C10	O2	169.0°	5.6°
C7	N1	C10	C11	10.9°	174.4°
N1	C7	C6	H5	62.5°	169.2°
N1	C7	C6	H4	177.3°	70.4°
N1	C7	H7	H6	119.9°	120.4°
C7	N1	C8	H9	178.6°	175.0°
C7	N1	C8	H8	61.6°	64.5°
N1	C8	C9	H9	120.1°	119.8°
N1	C8	C9	H8	120.1°	119.7°
N1	C8	C9	N	56.9°	49.4°
C8	N1	C10	O2	10.3°	174.1°
C8	N1	C10	C11	169.7°	5.9°
C8	N1	C7	H7	178.6°	64.6°
C8	N1	C7	H6	61.4°	175.0°
N1	C8	H9	H8	119.7°	120.4°
N1	C8	C9	H11	63.0°	70.4°
N1	C8	C9	H10	176.8°	169.1°
C8	C9	N	H11	119.9°	119.7°
C8	C9	N	H10	119.9°	119.8°
C9	C8	N1	C10	121.0°	124.5°
C9	C8	H9	H8	119.7°	120.4°
C8	C9	H11	H10	120.3°	120.5°
C9	N	C6	H5	60.9°	175.0°
C9	N	C6	H4	178.9°	64.7°
N	C9	C8	H9	177.0°	169.2°
N	C9	C8	H8	63.2°	70.3°
N	C9	H11	H10	120.4°	120.4°
N1	C10	O2	C11	180.0°	180.0°
C10	N1	C7	H7	0.8°	115.7°
C10	N1	C7	H6	119.1°	4.7°
C10	N1	C8	H9	0.8°	4.7°
C10	N1	C8	H8	118.9°	115.8°
N1	C10	C11	H14	179.9°	5.0°
N1	C10	C11	H12	60.0°	125.0°
N1	C10	C11	H13	60.0°	115.1°
O2	C10	C11	H14	0.0°	175.1°
O2	C10	C11	H12	120.0°	55.1°
O2	C10	C11	H13	120.0°	64.8°
C10	C11	H14	H12	120.0°	120.0°
C10	C11	H14	H13	120.0°	120.1°
C10	C11	H12	H13	120.0°	120.0°
H3	C4	C3	H2	0.1°	0.0°
H5	C6	C7	H7	57.6°	49.5°
H5	C6	C7	H6	177.5°	71.1°
H4	C6	C7	H7	62.6°	169.9°
H4	C6	C7	H6	57.3°	49.3°
H9	C8	C9	H11	57.1°	49.5°
H9	C8	C9	H10	63.1°	71.1°
H8	C8	C9	H11	176.9°	170.0°
H8	C8	C9	H10	56.7°	49.4°
H	C1	C2	H1	0.2°	0.0°
H14	C11	H12	H13	120.0°	120.0°
H1	C2	C3	H2	0.0°	0.2°

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