3SF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C	sing	1.40Å	1.31Å
F2	C	sing	1.40Å	1.32Å
C	F1	sing	1.40Å	1.31Å
C	C1	sing	1.53Å	1.50Å
C4	N	sing	1.35Å	1.30Å
C9	N	sing	1.47Å	1.46Å
N	C5	sing	1.47Å	1.49Å
O	C4	doub	1.21Å	1.20Å
C14	S	sing	1.76Å	1.74Å	Aromatic
C12	S	sing	1.76Å	1.70Å	Aromatic
C2	C1	sing	1.53Å	1.50Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C11	N1	doub	1.31Å	1.36Å	Aromatic
O1	N1	sing	1.21Å	1.36Å	Aromatic
C10	O1	sing	1.34Å	1.26Å	Aromatic
C2	C3	sing	1.53Å	1.51Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
N2	C10	doub	1.31Å	1.35Å	Aromatic
N2	C11	sing	1.35Å	1.34Å	Aromatic
C4	C3	sing	1.51Å	1.50Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C13	N3	sing	1.31Å	1.39Å	Aromatic
N3	C12	doub	1.30Å	1.35Å	Aromatic
C5	C6	sing	1.53Å	1.53Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C7	C6	sing	1.53Å	1.51Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C8	C7	sing	1.53Å	1.52Å
C7	C10	sing	1.51Å	1.46Å
C7	H7	sing	1.09Å	1.10Å
C9	C8	sing	1.53Å	1.50Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C12	C11	sing	1.48Å	1.40Å
C13	C14	doub	1.34Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C	F2	108.5°	109.5°
F	C	F1	110.2°	109.4°
F	C	C1	111.1°	109.5°
F2	C	F1	109.7°	109.5°
F2	C	C1	112.2°	109.5°
F1	C	C1	105.1°	109.5°
C	C1	C2	107.1°	109.5°
C	C1	H1	110.3°	109.5°
C	C1	H1A	110.3°	109.5°
C4	N	C9	115.5°	120.6°
C4	N	C5	120.7°	120.7°
N	C4	O	118.9°	120.0°
N	C4	C3	121.0°	120.0°
C9	N	C5	123.7°	118.7°
N	C9	C8	107.2°	109.0°
N	C9	H9	110.3°	109.6°
N	C9	H9A	110.2°	109.6°
N	C5	C6	114.2°	108.8°
N	C5	H5	107.9°	109.6°
N	C5	H5A	107.9°	109.5°
O	C4	C3	120.1°	120.0°
C14	S	C12	94.9°	89.8°
S	C14	C13	104.6°	108.2°
S	C14	H14	127.7°	125.9°
S	C12	N3	110.8°	109.1°
S	C12	C11	122.5°	125.4°
C2	C1	H1	110.3°	109.5°
C2	C1	H1A	110.3°	109.4°
C1	C2	C3	110.2°	109.5°
C1	C2	H2	109.2°	109.5°
C1	C2	H2A	109.2°	109.4°
H1	C1	H1A	108.7°	109.5°
C11	N1	O1	102.4°	110.1°
N1	C11	N2	112.3°	107.1°
N1	C11	C12	125.9°	126.4°
N1	O1	C10	111.1°	110.1°
O1	C10	N2	111.2°	107.1°
O1	C10	C7	118.2°	126.4°
C3	C2	H2	109.2°	109.5°
C3	C2	H2A	109.2°	109.4°
C2	C3	C4	103.1°	109.5°
C2	C3	H3	111.7°	109.5°
C2	C3	H3A	111.7°	109.4°
H2	C2	H2A	109.7°	109.5°
C10	N2	C11	102.9°	105.6°
N2	C10	C7	130.5°	126.5°
N2	C11	C12	121.8°	126.4°
C4	C3	H3	111.6°	109.6°
C4	C3	H3A	111.6°	109.5°
H3	C3	H3A	107.2°	109.5°
C13	N3	C12	111.7°	117.1°
N3	C13	C14	117.9°	115.8°
N3	C13	H13	121.1°	122.1°
N3	C12	C11	126.7°	125.5°
C6	C5	H5	107.9°	109.6°
C6	C5	H5A	107.9°	109.6°
C5	C6	C7	114.0°	109.3°
C5	C6	H6	108.0°	109.5°
C5	C6	H6A	108.0°	109.6°
H5	C5	H5A	111.0°	109.7°
C7	C6	H6	108.0°	109.5°
C7	C6	H6A	108.0°	109.5°
C6	C7	C8	107.7°	109.6°
C6	C7	C10	105.0°	109.4°
C6	C7	H7	112.1°	109.5°
H6	C6	H6A	110.9°	109.5°
C8	C7	C10	105.4°	109.5°
C8	C7	H7	111.9°	109.4°
C7	C8	C9	107.1°	109.4°
C7	C8	H8	110.3°	109.6°
C7	C8	H8A	110.3°	109.5°
C10	C7	H7	114.2°	109.4°
C9	C8	H8	110.3°	109.6°
C9	C8	H8A	110.3°	109.3°
C8	C9	H9	110.2°	109.7°
C8	C9	H9A	110.2°	109.2°
H8	C8	H8A	108.7°	109.5°
H9	C9	H9A	108.7°	109.7°
C14	C13	H13	121.0°	122.1°
C13	C14	H14	127.7°	125.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C	F2	F1	120.4°	120.0°
F	C	F2	C1	123.2°	120.0°
F	C	F1	C1	119.8°	120.0°
F	C	C1	C2	78.9°	180.0°
F	C	C1	H1	161.1°	60.0°
F	C	C1	H1A	41.1°	60.0°
F2	C	F1	C1	120.8°	120.0°
F2	C	C1	C2	42.8°	60.0°
F2	C	C1	H1	77.2°	60.0°
F2	C	C1	H1A	162.8°	180.0°
F1	C	C1	C2	162.0°	60.0°
F1	C	C1	H1	42.0°	180.0°
F1	C	C1	H1A	78.0°	60.0°
C	C1	C2	H1	120.0°	120.1°
C	C1	C2	H1A	120.0°	120.0°
C	C1	H1	H1A	121.0°	120.0°
C	C1	C2	C3	177.7°	180.0°
C	C1	C2	H2	57.7°	59.9°
C	C1	C2	H2A	62.3°	60.0°
C4	N	C9	C5	176.9°	179.8°
N	C4	O	C3	176.5°	179.9°
N	C4	C3	C2	172.8°	180.0°
N	C4	C3	H3	52.8°	60.0°
N	C4	C3	H3A	67.2°	60.1°
C4	N	C5	C6	164.1°	126.4°
C4	N	C5	H5	75.9°	113.8°
C4	N	C5	H5A	44.1°	6.6°
C4	N	C9	C8	144.4°	126.5°
C4	N	C9	H9	24.4°	6.4°
C4	N	C9	H9A	95.6°	114.1°
C9	N	C4	O	7.2°	179.7°
C9	N	C4	C3	169.3°	0.2°
C9	N	C5	C6	19.1°	53.4°
C9	N	C5	H5	100.9°	66.5°
C9	N	C5	H5A	139.1°	173.2°
N	C9	C8	C7	63.7°	54.4°
N	C9	C8	H9	120.0°	120.0°
N	C9	C8	H9A	120.0°	119.7°
N	C9	C8	H8	176.3°	174.5°
N	C9	C8	H8A	56.3°	65.5°
N	C9	H9	H9A	120.9°	120.3°
C5	N	C4	O	175.8°	0.1°
C5	N	C4	C3	7.7°	180.0°
N	C5	C6	H5	120.0°	119.8°
N	C5	C6	H5A	120.0°	119.8°
N	C5	H5	H5A	118.1°	120.3°
N	C5	C6	C7	24.7°	54.6°
N	C5	C6	H6	144.7°	174.6°
N	C5	C6	H6A	95.3°	65.3°
C5	N	C9	C8	38.6°	53.3°
C5	N	C9	H9	158.6°	173.4°
C5	N	C9	H9A	81.4°	66.2°
O	C4	C3	C2	3.6°	0.1°
O	C4	C3	H3	123.6°	119.9°
O	C4	C3	H3A	116.4°	120.1°
S	C14	C13	N3	0.2°	0.0°
C14	S	C12	N3	0.2°	0.0°
C14	S	C12	C11	179.9°	179.9°
S	C14	C13	H14	180.0°	180.0°
S	C14	C13	H13	179.8°	179.9°
S	C12	C11	N1	0.1°	180.0°
S	C12	C11	N2	179.7°	0.1°
S	C12	N3	C13	0.3°	0.0°
S	C12	N3	C11	179.7°	179.9°
C12	S	C14	C13	0.0°	0.0°
C12	S	C14	H14	180.0°	180.0°
C2	C1	H1	H1A	120.9°	120.0°
C1	C2	C3	H2	120.0°	120.1°
C1	C2	C3	H2A	120.0°	120.0°
C1	C2	H2	H2A	119.7°	120.0°
C1	C2	C3	C4	163.0°	180.0°
C1	C2	C3	H3	77.1°	59.9°
C1	C2	C3	H3A	43.0°	60.0°
H1	C1	C2	C3	62.3°	59.9°
H1	C1	C2	H2	177.7°	180.0°
H1	C1	C2	H2A	57.7°	60.0°
H1A	C1	C2	C3	57.7°	60.0°
H1A	C1	C2	H2	62.3°	60.0°
H1A	C1	C2	H2A	177.7°	180.0°
C11	N1	O1	C10	1.1°	0.0°
N1	C11	N2	C10	0.5°	0.1°
N1	C11	N2	C12	179.8°	179.9°
N1	C11	C12	N3	179.5°	0.0°
N1	O1	C10	N2	0.9°	0.1°
O1	N1	C11	N2	1.0°	0.0°
N1	O1	C10	C7	177.2°	180.0°
O1	N1	C11	C12	179.2°	180.0°
O1	C10	N2	C7	177.8°	179.9°
O1	C10	N2	C11	0.2°	0.1°
O1	C10	C7	C6	57.7°	60.1°
O1	C10	C7	C8	171.3°	60.0°
O1	C10	C7	H7	65.6°	180.0°
C3	C2	H2	H2A	119.7°	120.0°
C2	C3	C4	H3	120.0°	120.0°
C2	C3	C4	H3A	120.0°	120.0°
C2	C3	H3	H3A	122.6°	119.9°
H2	C2	C3	C4	42.9°	59.9°
H2	C2	C3	H3	162.9°	180.0°
H2	C2	C3	H3A	77.0°	60.0°
H2A	C2	C3	C4	77.0°	60.0°
H2A	C2	C3	H3	42.9°	60.0°
H2A	C2	C3	H3A	163.0°	180.0°
N2	C10	C7	C6	120.0°	120.1°
N2	C10	C7	C8	6.4°	119.8°
N2	C10	C7	H7	116.8°	0.1°
C10	N2	C11	C12	179.7°	180.0°
N2	C11	C12	N3	0.7°	179.9°
C11	N2	C10	C7	177.6°	180.0°
C4	C3	H3	H3A	122.6°	120.0°
C13	N3	C12	C11	180.0°	179.9°
N3	C13	C14	H13	180.0°	179.9°
N3	C13	C14	H14	179.8°	180.0°
C12	N3	C13	C14	0.3°	0.0°
C12	N3	C13	H13	179.7°	179.9°
C6	C5	H5	H5A	118.0°	120.4°
C5	C6	C7	H6	120.0°	120.0°
C5	C6	C7	H6A	120.0°	120.0°
C5	C6	H6	H6A	118.1°	120.1°
C5	C6	C7	C8	51.5°	61.4°
C5	C6	C7	C10	163.5°	178.6°
C5	C6	C7	H7	72.0°	58.7°
H5	C5	C6	C7	95.3°	65.2°
H5	C5	C6	H6	24.7°	54.8°
H5	C5	C6	H6A	144.7°	174.9°
H5A	C5	C6	C7	144.7°	174.4°
H5A	C5	C6	H6	95.3°	65.7°
H5A	C5	C6	H6A	24.7°	54.5°
C7	C6	H6	H6A	118.2°	120.0°
C6	C7	C8	C10	111.7°	120.0°
C6	C7	C8	H7	123.6°	120.0°
C6	C7	C10	H7	123.3°	120.0°
C6	C7	C8	C9	72.8°	61.2°
C6	C7	C8	H8	167.2°	178.7°
C6	C7	C8	H8A	47.2°	58.6°
H6	C6	C7	C8	171.5°	178.7°
H6	C6	C7	C10	76.6°	58.6°
H6	C6	C7	H7	48.0°	61.3°
H6A	C6	C7	C8	68.5°	58.6°
H6A	C6	C7	C10	43.5°	61.4°
H6A	C6	C7	H7	168.1°	178.6°
C8	C7	C10	H7	123.2°	119.9°
C7	C8	C9	H8	120.0°	120.1°
C7	C8	C9	H8A	120.0°	119.9°
C7	C8	H8	H8A	121.0°	120.1°
C7	C8	C9	H9	176.3°	174.4°
C7	C8	C9	H9A	56.3°	65.3°
C10	C7	C8	C9	175.5°	178.8°
C10	C7	C8	H8	55.5°	58.7°
C10	C7	C8	H8A	64.5°	61.4°
H7	C7	C8	C9	50.9°	58.8°
H7	C7	C8	H8	69.1°	61.2°
H7	C7	C8	H8A	170.9°	178.6°
C9	C8	H8	H8A	121.0°	119.9°
C8	C9	H9	H9A	120.9°	120.0°
H8	C8	C9	H9	56.3°	65.5°
H8	C8	C9	H9A	63.7°	54.8°
H8A	C8	C9	H9	63.7°	54.5°
H8A	C8	C9	H9A	176.3°	174.8°
H13	C13	C14	H14	0.2°	0.1°

Definition date:	2011-06-16
Last modified:	2011-12-02
Release status:	REL
Processing site:	RCSB
Derived from:	3SFI