2B2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C14	sing	1.40Å	1.30Å
F3	C14	sing	1.40Å	1.31Å
O	C11	doub	1.22Å	1.25Å
C14	F2	sing	1.40Å	1.34Å
C14	C13	sing	1.53Å	1.51Å
C9	C10	doub	1.37Å	1.42Å	Aromatic
C9	C8	sing	1.40Å	1.40Å	Aromatic
C13	C12	sing	1.53Å	1.54Å
C11	C8	sing	1.48Å	1.51Å
C11	N2	sing	1.35Å	1.33Å
C12	N2	sing	1.46Å	1.49Å
C10	C5	sing	1.40Å	1.41Å	Aromatic
C8	C7	doub	1.40Å	1.41Å	Aromatic
C1	C2	sing	1.51Å	1.50Å
N1	C2	doub	1.29Å	1.34Å	Aromatic
N1	C3	sing	1.33Å	1.36Å	Aromatic
C5	C3	sing	1.48Å	1.40Å
C5	C6	doub	1.40Å	1.39Å	Aromatic
C2	S	sing	1.71Å	1.71Å	Aromatic
C7	C6	sing	1.37Å	1.41Å	Aromatic
C3	C4	doub	1.35Å	1.38Å	Aromatic
C4	S	sing	1.76Å	1.70Å	Aromatic
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
N2	H5	sing	0.97Å	1.00Å
C7	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C4	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C14	F3	104.0°	109.5°
F1	C14	F2	110.0°	109.4°
F1	C14	C13	108.5°	109.5°
F3	C14	F2	109.9°	109.4°
F3	C14	C13	113.0°	109.5°
O	C11	C8	119.5°	120.0°
O	C11	N2	120.6°	120.0°
F2	C14	C13	111.1°	109.5°
C14	C13	C12	112.8°	109.5°
C14	C13	H1	108.6°	109.4°
C14	C13	H2	108.7°	109.5°
C10	C9	C8	119.7°	119.9°
C9	C10	C5	120.0°	120.1°
C10	C9	H8	120.2°	120.1°
C9	C10	H9	120.0°	119.9°
C9	C8	C11	119.9°	120.0°
C9	C8	C7	120.1°	120.0°
C8	C9	H8	120.2°	120.0°
C13	C12	N2	110.7°	109.5°
C12	C13	H1	108.6°	109.5°
C12	C13	H2	108.6°	109.5°
C13	C12	H3	109.1°	109.4°
C13	C12	H4	109.2°	109.5°
C8	C11	N2	119.5°	120.0°
C11	C8	C7	120.0°	120.0°
C11	N2	C12	120.7°	120.0°
C11	N2	H5	119.6°	120.0°
N2	C12	H3	109.2°	109.5°
N2	C12	H4	109.2°	109.5°
C12	N2	H5	119.7°	120.0°
C10	C5	C3	118.7°	120.0°
C10	C5	C6	120.1°	120.0°
C5	C10	H9	120.0°	120.0°
C8	C7	C6	119.7°	120.0°
C8	C7	H6	120.2°	120.0°
C1	C2	N1	127.0°	124.7°
C1	C2	S	123.7°	124.7°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.4°	109.5°
C2	C1	H13	109.5°	109.5°
C2	N1	C3	115.7°	117.1°
N1	C2	S	109.3°	110.5°
N1	C3	C5	119.9°	123.0°
N1	C3	C4	112.3°	114.1°
C3	C5	C6	121.2°	120.0°
C5	C3	C4	127.8°	123.0°
C5	C6	C7	120.5°	120.0°
C5	C6	H7	119.7°	120.0°
C2	S	C4	92.6°	90.5°
C6	C7	H6	120.2°	120.1°
C7	C6	H7	119.8°	120.0°
C3	C4	S	109.9°	107.9°
C3	C4	H10	125.1°	126.1°
S	C4	H10	125.1°	126.1°
H1	C13	H2	109.5°	109.4°
H3	C12	H4	109.5°	109.5°
H11	C1	H12	109.4°	109.5°
H11	C1	H13	109.4°	109.4°
H12	C1	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C14	F3	F2	117.8°	120.0°
F1	C14	F3	C13	117.4°	120.0°
F1	C14	F2	C13	120.1°	120.0°
F1	C14	C13	C12	60.1°	60.0°
F1	C14	C13	H1	179.5°	60.0°
F1	C14	C13	H2	60.4°	179.9°
F3	C14	F2	C13	125.8°	120.0°
F3	C14	C13	C12	174.8°	60.0°
F3	C14	C13	H1	64.7°	179.9°
F3	C14	C13	H2	54.3°	60.0°
O	C11	C8	C9	2.1°	179.7°
O	C11	C8	N2	173.7°	179.9°
O	C11	N2	C12	13.9°	0.1°
O	C11	C8	C7	178.7°	0.0°
O	C11	N2	H5	166.1°	180.0°
F2	C14	C13	C12	61.0°	180.0°
F2	C14	C13	H1	59.4°	60.0°
F2	C14	C13	H2	178.5°	60.0°
C14	C13	C12	H1	120.5°	120.0°
C14	C13	C12	H2	120.5°	120.0°
C14	C13	C12	N2	164.7°	180.0°
C14	C13	H1	H2	118.5°	120.0°
C14	C13	C12	H3	44.5°	60.0°
C14	C13	C12	H4	75.1°	60.0°
C10	C9	C8	H8	180.0°	179.9°
C10	C9	C8	C11	179.5°	180.0°
C9	C10	C5	H9	180.0°	180.0°
C10	C9	C8	C7	0.3°	0.2°
C9	C10	C5	C3	179.3°	180.0°
C9	C10	C5	C6	0.4°	0.3°
C9	C8	C11	C7	179.2°	179.7°
C9	C8	C11	N2	171.6°	0.2°
C8	C9	C10	C5	0.6°	0.0°
C9	C8	C7	C6	1.5°	0.3°
C9	C8	C7	H6	178.5°	179.8°
C8	C9	C10	H9	179.4°	180.0°
C13	C12	N2	C11	77.4°	180.0°
C13	C12	N2	H3	120.2°	120.0°
C13	C12	N2	H4	120.2°	120.0°
C12	C13	H1	H2	118.5°	120.0°
C13	C12	H3	H4	119.4°	120.0°
C13	C12	N2	H5	102.6°	0.0°
C8	C11	N2	C12	172.5°	180.0°
C11	C8	C7	C6	179.3°	180.0°
C8	C11	N2	H5	7.5°	0.1°
C11	C8	C7	H6	0.7°	0.0°
C11	C8	C9	H8	0.4°	0.0°
C11	N2	C12	H5	180.0°	179.9°
N2	C11	C8	C7	7.6°	180.0°
C11	N2	C12	H3	42.8°	60.0°
C11	N2	C12	H4	162.5°	60.0°
N2	C12	C13	H1	74.8°	60.0°
N2	C12	C13	H2	44.2°	60.0°
N2	C12	H3	H4	119.5°	120.0°
C10	C5	C3	N1	4.3°	0.3°
C10	C5	C3	C6	179.0°	179.8°
C10	C5	C6	C7	0.8°	0.2°
C10	C5	C3	C4	176.2°	180.0°
C10	C5	C6	H7	179.2°	179.8°
C5	C10	C9	H8	179.4°	180.0°
C8	C7	C6	C5	1.7°	0.0°
C8	C7	C6	H6	180.0°	180.0°
C8	C7	C6	H7	178.3°	180.0°
C7	C8	C9	H8	179.6°	179.7°
C1	C2	N1	S	177.4°	179.9°
C1	C2	N1	C3	179.3°	180.0°
C1	C2	S	C4	179.6°	179.8°
C2	C1	H11	H12	120.0°	120.0°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
C2	N1	C3	C5	180.0°	180.0°
C2	N1	C3	C4	0.5°	0.3°
N1	C2	S	C4	2.8°	0.0°
N1	C2	C1	H11	0.0°	90.0°
N1	C2	C1	H12	120.0°	150.0°
N1	C2	C1	H13	120.0°	30.0°
N1	C3	C5	C4	179.5°	179.7°
N1	C3	C5	C6	176.7°	179.9°
C3	N1	C2	S	1.9°	0.1°
N1	C3	C4	S	2.6°	0.3°
N1	C3	C4	H10	177.4°	179.7°
C3	C5	C6	C7	178.1°	180.0°
C5	C3	C4	S	177.9°	180.0°
C3	C5	C6	H7	1.9°	0.0°
C3	C5	C10	H9	0.7°	0.0°
C5	C3	C4	H10	2.1°	0.0°
C5	C6	C7	H7	180.0°	180.0°
C6	C5	C3	C4	2.8°	0.3°
C5	C6	C7	H6	178.3°	180.0°
C6	C5	C10	H9	179.7°	179.8°
C2	S	C4	C3	3.1°	0.2°
C2	S	C4	H10	176.9°	179.9°
S	C2	C1	H11	177.1°	89.9°
S	C2	C1	H12	57.1°	30.1°
S	C2	C1	H13	62.9°	150.1°
C3	C4	S	H10	180.0°	180.0°
H1	C13	C12	H3	165.0°	180.0°
H1	C13	C12	H4	45.4°	60.0°
H2	C13	C12	H3	76.0°	60.0°
H2	C13	C12	H4	164.4°	180.0°
H3	C12	N2	H5	137.2°	119.9°
H4	C12	N2	H5	17.5°	120.0°
H6	C7	C6	H7	1.8°	0.0°
H8	C9	C10	H9	0.6°	0.0°
H11	C1	H12	H13	120.0°	120.0°

Release date:	2014-06-25
Definition date:	2013-08-13
Last modified:	2014-06-20
Release status:	REL
Processing site:	RCSB
Derived from:	4M3B