# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:11:00 2019
#
#   Inital geometry file: a 64 line input string
#   Ligand name: 2,3,5-trifluoro-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cc(F)c(O)c(F)c1F)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
FY3        FY3 '2,3,5-trifluoro-L-tyrosine' ligand 23 16 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_FY3
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
FY3         N      N   NH2    0  -0.326    1.9591    1.7119    1.0334
FY3         C      C   C      0   0.309    3.7413    0.2268   -0.0053
FY3         O      O   O      0  -0.578    4.5494    1.1622    0.2540
FY3         CA     C   CH1    0  -0.130    2.2477    0.4127    0.4407
FY3         CB     C   CH2    0  -0.120    1.3650    0.1001   -0.7739
FY3         CG     C   CR6    0  -0.041   -0.0858    0.0377   -0.4487
FY3         CD1    C   CR6    0   0.072   -0.7501   -1.2000   -0.3072
FY3         CD2    C   CR16   0  -0.098   -0.8138    1.2197   -0.2888
FY3         CE1    C   CR6    0   0.035   -2.1374   -1.2486    0.0000
FY3         CE2    C   CR6    0   0.002   -2.1810    1.1880    0.0102
FY3         CZ     C   CR6    0   0.007   -2.8517   -0.0457    0.1582
FY3         OH     O   OH1    0  -0.241   -4.1958   -0.1368    0.4419
FY3         F2     F   F      0  -0.083   -0.0909   -2.3700   -0.4642
FY3         F3     F   F      0  -0.090   -2.7626   -2.4402    0.1341
FY3         F5     F   F      0  -0.120   -2.8873    2.3389    0.1664
FY3         H1     H   HNH2   0   0.136    2.5661    1.8170    1.8289
FY3         H2     H   HNH2   0   0.122    2.2379    2.4219    0.3769
FY3         H5     H   HCH1   0   0.087    2.0466   -0.3680    1.2295
FY3         H6     H   HCH2   0   0.088    1.5302    0.8775   -1.5667
FY3         H7     H   HCH2   0   0.135    1.7220   -0.8862   -1.1825
FY3         H8     H   HCR6   0   0.172   -0.3013    2.1908   -0.3798
FY3         H9     H   HOH1   0   0.222   -4.5166    0.7645    0.6013
FY3         O1     O   OC    -1  -0.561    4.0435   -0.8509   -0.5841
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
FY3   C       O     deloc         1.263 0.020     1.263
FY3   C       CA    single        1.570 0.020     1.570
FY3   N       CA    single        1.457 0.020     1.457
FY3   CA      CB    single        1.534 0.020     1.534
FY3   CB      CG    single        1.488 0.020     1.488
FY3   CG      CD2   aromatic      1.397 0.020     1.397
FY3   CG      CD1   aromatic      1.412 0.020     1.412
FY3   CD2     CE2   aromatic      1.400 0.020     1.400
FY3   F2      CD1   single        1.352 0.020     1.352
FY3   CD1     CE1   aromatic      1.422 0.020     1.422
FY3   CE2     F5    single        1.359 0.020     1.359
FY3   CE2     CZ    aromatic      1.412 0.020     1.412
FY3   CE1     CZ    aromatic      1.408 0.020     1.408
FY3   CE1     F3    single        1.352 0.020     1.352
FY3   CZ      OH    single        1.377 0.020     1.377
FY3   N       H1    single        0.890 0.020     1.040
FY3   N       H2    single        0.890 0.020     1.040
FY3   CA      H5    single        0.970 0.020     1.090
FY3   CB      H6    single        0.970 0.020     1.090
FY3   CB      H7    single        0.970 0.020     1.090
FY3   CD2     H8    single        0.930 0.020     1.080
FY3   OH      H9    single        0.850 0.020     0.980
FY3   C       O1    deloc         1.260 0.020     1.260
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
FY3   H2      N       H1          105.95 3.000
FY3   H2      N       CA          107.99 3.000
FY3   H1      N       CA          107.18 3.000
FY3   O1      C       CA          117.39 3.000
FY3   O1      C       O           125.05 3.000
FY3   CA      C       O           117.56 3.000
FY3   H5      CA      CB          108.07 3.000
FY3   H5      CA      C           106.64 3.000
FY3   CB      CA      C           107.36 3.000
FY3   H5      CA      N           107.31 3.000
FY3   CB      CA      N           112.95 3.000
FY3   C       CA      N           114.19 3.000
FY3   H7      CB      H6          107.68 3.000
FY3   H7      CB      CG          110.60 3.000
FY3   H6      CB      CG          109.07 3.000
FY3   H7      CB      CA          106.48 3.000
FY3   H6      CB      CA          109.48 3.000
FY3   CG      CB      CA          113.36 3.000
FY3   CD2     CG      CD1         119.01 3.000
FY3   CD1     CG      CB          121.16 3.000
FY3   CD2     CG      CB          119.84 3.000
FY3   F2      CD1     CE1         118.11 3.000
FY3   CE1     CD1     CG          120.72 3.000
FY3   F2      CD1     CG          121.17 3.000
FY3   H8      CD2     CE2         119.47 3.000
FY3   H8      CD2     CG          119.58 3.000
FY3   CE2     CD2     CG          120.94 3.000
FY3   F3      CE1     CZ          120.48 3.000
FY3   F3      CE1     CD1         120.18 3.000
FY3   CZ      CE1     CD1         119.35 3.000
FY3   F5      CE2     CZ          118.75 3.000
FY3   CZ      CE2     CD2         120.40 3.000
FY3   F5      CE2     CD2         120.85 3.000
FY3   OH      CZ      CE2         122.89 3.000
FY3   OH      CZ      CE1         117.51 3.000
FY3   CE2     CZ      CE1         119.59 3.000
FY3   H9      OH      CZ          107.18 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
FY3 CONST_01       CZ      CE2     CD2     CG            0.09   0.0 0
FY3 CONST_02       CZ      CE1     CD1     CG            0.26   0.0 0
FY3 CONST_03       CE2     CD2     CG      CD1           0.14   0.0 0
FY3 CONST_04       CE2     CZ      CE1     CD1          -0.03   0.0 0
FY3 CONST_05       CE1     CD1     CG      CD2          -0.32   0.0 0
FY3 CONST_06       CE1     CZ      CE2     CD2          -0.15   0.0 0
FY3 CONST_07       CE2     CD2     CG      CB          179.65   0.0 0
FY3 CONST_08       CE1     CD1     CG      CB         -179.83   0.0 0
FY3 CONST_09       F5      CE2     CD2     CG          179.95   0.0 0
FY3 CONST_10       F3      CE1     CD1     CG         -179.95   0.0 0
FY3 CONST_11       OH      CZ      CE1     CD1         179.36   0.0 0
FY3 CONST_12       F2      CD1     CG      CD2         179.42   0.0 0
FY3 CONST_13       OH      CZ      CE2     CD2        -179.50   0.0 0
FY3 CONST_14       F5      CE2     CZ      CE1         179.99   0.0 0
FY3 CONST_15       F3      CE1     CZ      CE2        -179.81   0.0 0
FY3 CONST_16       F2      CD1     CE1     CZ         -179.48   0.0 0
FY3 CONST_17       H8      CD2     CG      CD1         178.94   0.0 0
FY3 Var_01         CD2     CG      CB      CA           78.37  30.0 2
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
FY3 chir_01   CA      C       N       CB    negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
FY3 plan-1     CB 0.020
FY3 plan-1     CG 0.020
FY3 plan-1    CD1 0.020
FY3 plan-1    CD2 0.020
FY3 plan-1    CE1 0.020
FY3 plan-1    CE2 0.020
FY3 plan-1     CZ 0.020
FY3 plan-1     OH 0.020
FY3 plan-1     F2 0.020
FY3 plan-1     F3 0.020
FY3 plan-1     F5 0.020
FY3 plan-1     H8 0.020
FY3 plan-2      C 0.020
FY3 plan-2      O 0.020
FY3 plan-2     CA 0.020
FY3 plan-2     O1 0.020
