# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:25:14 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-[2-(2-hydroxyethyl)phenyl]-3-[3-(trifluoromethyloxy)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1ccccc1NC(=O)Nc2cccc(OC(F)(F)F)c2
#
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
 OJ2  OJ2  1-[2-(2-hydroxyethyl)phenyl]-3-[3-(trifluoromethyloxy)phenyl]urea  ligand  39  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OJ2
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
 OJ2  FAC  F  F     0  -0.299  23.6696  -11.1166  12.6299
 OJ2  CAX  C  CT    0   1.072  22.6628  -11.7608  12.0362
 OJ2  FAD  F  F     0  -0.299  22.4300  -12.8578  12.7597
 OJ2  FAE  F  F     0  -0.278  23.0629  -12.1356  10.8311
 OJ2  OAR  O  O2    0  -0.526  21.5749  -10.9981  11.8831
 OJ2  CAU  C  CR6   0   0.345  20.9702  -10.4853  13.0286
 OJ2  CAM  C  CR16  0  -0.384  21.3698   -9.2327  13.4631
 OJ2  CAJ  C  CR16  0  -0.327  19.9693  -11.2149  13.6400
 OJ2  CAH  C  CR16  0  -0.242  19.3496  -10.6497  14.7468
 OJ2  CAI  C  CR16  0  -0.347  19.7258   -9.4046  15.2133
 OJ2  CAT  C  CR6   0   0.390  20.7374   -8.6769  14.5768
 OJ2  NAP  N  NH1   0  -0.794  21.0453   -7.4334  15.1159
 OJ2  CAS  C  C     0   0.732  21.9553   -6.5109  14.6687
 OJ2  OAA  O  O     0  -0.495  22.6727   -6.6771  13.6986
 OJ2  NAQ  N  NH1   0  -0.792  21.9745   -5.3785  15.4324
 OJ2  CAW  C  CR6   0   0.291  22.8425   -4.2943  15.2068
 OJ2  CAL  C  CR16  0  -0.269  24.2100   -4.5120  15.0549
 OJ2  CAG  C  CR16  0  -0.276  25.0707   -3.4455  14.8520
 OJ2  CAF  C  CR16  0  -0.248  24.5746   -2.1496  14.8238
 OJ2  CAK  C  CR16  0  -0.316  23.2160   -1.9357  14.9985
 OJ2  CAV  C  CR6   0   0.074  22.3279   -2.9926  15.1832
 OJ2  CAO  C  CH2   0  -0.549  20.8545   -2.7161  15.3117
 OJ2  CAN  C  CH2   0  -0.129  20.1282   -2.9607  13.9954
 OJ2  OAB  O  OH1   0  -0.670  18.7584   -2.6855  14.1832
 OJ2  H1   H  HCR6  0   0.300  22.1434   -8.7003  12.9347
 OJ2  H2   H  HCR6  0   0.278  19.6696  -12.1826  13.2627
 OJ2  H3   H  HCR6  0   0.272  18.5610  -11.1902  15.2524
 OJ2  H4   H  HCR6  0   0.278  19.2247   -8.9855  16.0774
 OJ2  H5   H  HNH1  0   0.417  20.5303   -7.2017  15.9515
 OJ2  H6   H  HNH1  0   0.407  21.2512   -5.2488  16.1234
 OJ2  H7   H  HCR6  0   0.263  24.6047   -5.5169  15.1096
 OJ2  H8   H  HCR6  0   0.258  26.1306   -3.6282  14.7335
 OJ2  H9   H  HCR6  0   0.256  25.2414   -1.3106  14.6754
 OJ2  H10  H  HCR6  0   0.252  22.8266   -0.9244  14.9843
 OJ2  H11  H  HCH2  0   0.260  20.7114   -1.6757  15.6111
 OJ2  H12  H  HCH2  0   0.242  20.3975   -3.3250  16.0971
 OJ2  H13  H  HCH2  0   0.200  20.2885   -3.9969  13.6727
 OJ2  H14  H  HCH2  0   0.199  20.5694   -2.3173  13.2232
 OJ2  H15  H  HOH1  0   0.455  18.2980   -2.8891  13.3643

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
 OJ2  FAE  CAX  single    1.324  0.020  1.324
 OJ2  OAR  CAX  single    1.337  0.020  1.337
 OJ2  OAR  CAU  single    1.393  0.020  1.393
 OJ2  CAX  FAD  single    1.335  0.020  1.335
 OJ2  CAX  FAC  single    1.335  0.020  1.335
 OJ2  CAU  CAJ  aromatic  1.381  0.020  1.381
 OJ2  CAU  CAM  aromatic  1.385  0.020  1.385
 OJ2  CAJ  CAH  aromatic  1.389  0.020  1.389
 OJ2  CAM  CAT  aromatic  1.396  0.020  1.396
 OJ2  CAH  CAI  aromatic  1.382  0.020  1.382
 OJ2  CAG  CAL  aromatic  1.385  0.020  1.385
 OJ2  CAG  CAF  aromatic  1.388  0.020  1.388
 OJ2  OAA  CAS  double    1.218  0.020  1.218
 OJ2  CAL  CAW  aromatic  1.393  0.020  1.393
 OJ2  CAT  CAI  aromatic  1.399  0.020  1.399
 OJ2  CAT  NAP  single    1.390  0.020  1.390
 OJ2  CAF  CAK  aromatic  1.386  0.020  1.386
 OJ2  CAS  NAP  single    1.371  0.020  1.371
 OJ2  CAS  NAQ  single    1.366  0.020  1.366
 OJ2  CAN  OAB  single    1.410  0.020  1.410
 OJ2  CAN  CAO  single    1.523  0.020  1.523
 OJ2  CAW  NAQ  single    1.407  0.020  1.407
 OJ2  CAW  CAV  aromatic  1.400  0.020  1.400
 OJ2  CAK  CAV  aromatic  1.393  0.020  1.393
 OJ2  CAV  CAO  single    1.505  0.020  1.505
 OJ2  CAM  H1   single    0.930  0.020  1.080
 OJ2  CAJ  H2   single    0.930  0.020  1.080
 OJ2  CAH  H3   single    0.930  0.020  1.080
 OJ2  CAI  H4   single    0.930  0.020  1.080
 OJ2  NAP  H5   single    0.860  0.020  1.020
 OJ2  NAQ  H6   single    0.860  0.020  1.020
 OJ2  CAL  H7   single    0.930  0.020  1.080
 OJ2  CAG  H8   single    0.930  0.020  1.080
 OJ2  CAF  H9   single    0.930  0.020  1.080
 OJ2  CAK  H10  single    0.930  0.020  1.080
 OJ2  CAO  H11  single    0.970  0.020  1.090
 OJ2  CAO  H12  single    0.970  0.020  1.090
 OJ2  CAN  H13  single    0.970  0.020  1.090
 OJ2  CAN  H14  single    0.970  0.020  1.090
 OJ2  OAB  H15  single    0.850  0.020  0.980

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
 OJ2  OAR  CAX  FAE  107.64  3.000
 OJ2  OAR  CAX  FAD  112.88  3.000
 OJ2  FAE  CAX  FAD  108.27  3.000
 OJ2  FAD  CAX  FAC  106.69  3.000
 OJ2  OAR  CAX  FAC  112.91  3.000
 OJ2  FAE  CAX  FAC  108.28  3.000
 OJ2  CAU  OAR  CAX  117.96  3.000
 OJ2  CAJ  CAU  CAM  123.23  3.000
 OJ2  CAM  CAU  OAR  117.76  3.000
 OJ2  CAJ  CAU  OAR  118.95  3.000
 OJ2  H1   CAM  CAT  121.30  3.000
 OJ2  H1   CAM  CAU  120.02  3.000
 OJ2  CAT  CAM  CAU  118.67  3.000
 OJ2  H2   CAJ  CAH  121.25  3.000
 OJ2  H2   CAJ  CAU  121.28  3.000
 OJ2  CAH  CAJ  CAU  117.46  3.000
 OJ2  H3   CAH  CAI  119.40  3.000
 OJ2  H3   CAH  CAJ  119.64  3.000
 OJ2  CAI  CAH  CAJ  120.96  3.000
 OJ2  H4   CAI  CAT  119.74  3.000
 OJ2  H4   CAI  CAH  119.48  3.000
 OJ2  CAT  CAI  CAH  120.78  3.000
 OJ2  NAP  CAT  CAI  116.68  3.000
 OJ2  NAP  CAT  CAM  124.42  3.000
 OJ2  CAI  CAT  CAM  118.90  3.000
 OJ2  H5   NAP  CAS  117.05  3.000
 OJ2  H5   NAP  CAT  114.44  3.000
 OJ2  CAS  NAP  CAT  128.50  3.000
 OJ2  NAQ  CAS  OAA  123.38  3.000
 OJ2  NAQ  CAS  NAP  112.63  3.000
 OJ2  OAA  CAS  NAP  123.99  3.000
 OJ2  H6   NAQ  CAW  116.94  3.000
 OJ2  H6   NAQ  CAS  118.65  3.000
 OJ2  CAW  NAQ  CAS  123.90  3.000
 OJ2  CAV  CAW  CAL  120.29  3.000
 OJ2  CAV  CAW  NAQ  119.50  3.000
 OJ2  CAL  CAW  NAQ  120.17  3.000
 OJ2  H7   CAL  CAG  119.75  3.000
 OJ2  H7   CAL  CAW  119.88  3.000
 OJ2  CAG  CAL  CAW  120.36  3.000
 OJ2  H8   CAG  CAF  120.37  3.000
 OJ2  H8   CAG  CAL  119.64  3.000
 OJ2  CAF  CAG  CAL  119.98  3.000
 OJ2  H9   CAF  CAK  120.11  3.000
 OJ2  H9   CAF  CAG  120.43  3.000
 OJ2  CAK  CAF  CAG  119.46  3.000
 OJ2  H10  CAK  CAV  118.73  3.000
 OJ2  H10  CAK  CAF  119.63  3.000
 OJ2  CAV  CAK  CAF  121.63  3.000
 OJ2  CAO  CAV  CAK  119.76  3.000
 OJ2  CAO  CAV  CAW  121.96  3.000
 OJ2  CAK  CAV  CAW  118.26  3.000
 OJ2  H12  CAO  H11  106.19  3.000
 OJ2  H12  CAO  CAN  109.38  3.000
 OJ2  H11  CAO  CAN  109.11  3.000
 OJ2  H12  CAO  CAV  111.60  3.000
 OJ2  H11  CAO  CAV  109.08  3.000
 OJ2  CAN  CAO  CAV  111.32  3.000
 OJ2  H14  CAN  H13  106.73  3.000
 OJ2  H14  CAN  OAB  111.71  3.000
 OJ2  H13  CAN  OAB  111.44  3.000
 OJ2  H14  CAN  CAO  108.80  3.000
 OJ2  H13  CAN  CAO  109.65  3.000
 OJ2  OAB  CAN  CAO  108.47  3.000
 OJ2  H15  OAB  CAN  108.09  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
 OJ2  CONST_01  CAI  CAH  CAJ  CAU    0.00   0.0  0
 OJ2  CONST_02  CAI  CAT  CAM  CAU    0.00   0.0  0
 OJ2  CONST_03  CAH  CAJ  CAU  CAM    0.00   0.0  0
 OJ2  CONST_04  CAH  CAI  CAT  CAM    0.00   0.0  0
 OJ2  CONST_05  CAT  CAM  CAU  CAJ    0.00   0.0  0
 OJ2  CONST_06  CAT  CAI  CAH  CAJ    0.00   0.0  0
 OJ2  CONST_07  CAF  CAG  CAL  CAW    0.00   0.0  0
 OJ2  CONST_08  CAF  CAK  CAV  CAW    0.00   0.0  0
 OJ2  CONST_09  CAK  CAF  CAG  CAL    0.00   0.0  0
 OJ2  CONST_10  CAK  CAV  CAW  CAL    0.00   0.0  0
 OJ2  CONST_11  CAV  CAW  CAL  CAG    0.00   0.0  0
 OJ2  CONST_12  CAV  CAK  CAF  CAG    0.00   0.0  0
 OJ2  CONST_13  CAH  CAJ  CAU  OAR  180.00   0.0  0
 OJ2  CONST_14  CAT  CAM  CAU  OAR  180.00   0.0  0
 OJ2  CONST_15  NAP  CAT  CAM  CAU  180.00   0.0  0
 OJ2  CONST_16  NAP  CAT  CAI  CAH  180.00   0.0  0
 OJ2  CONST_17  CAG  CAL  CAW  NAQ  180.00   0.0  0
 OJ2  CONST_18  CAK  CAV  CAW  NAQ  180.00   0.0  0
 OJ2  CONST_19  CAO  CAV  CAW  CAL  180.00   0.0  0
 OJ2  CONST_20  CAO  CAV  CAK  CAF  180.00   0.0  0
 OJ2  CONST_21  H3   CAH  CAJ  CAU  180.00   0.0  0
 OJ2  CONST_22  H2   CAJ  CAU  CAM  180.00   0.0  0
 OJ2  CONST_23  H4   CAI  CAT  CAM  180.00   0.0  0
 OJ2  CONST_24  H1   CAM  CAU  CAJ  180.00   0.0  0
 OJ2  CONST_25  H8   CAG  CAL  CAW  180.00   0.0  0
 OJ2  CONST_26  H10  CAK  CAV  CAW  180.00   0.0  0
 OJ2  CONST_27  H9   CAF  CAG  CAL  180.00   0.0  0
 OJ2  CONST_28  H7   CAL  CAG  CAF  180.00   0.0  0
 OJ2  CONST_29  CAS  NAP  CAT  CAM    0.00   0.0  0
 OJ2  CONST_30  CAS  NAP  CAT  CAI  180.00   0.0  0
 OJ2  CONST_33  H5   NAP  CAT  CAM  180.00   0.0  0
 OJ2  CONST_35  OAA  CAS  NAP  CAT    0.00   0.0  0
 OJ2  CONST_36  CAW  NAQ  CAS  OAA    0.00   0.0  0
 OJ2  CONST_37  NAQ  CAS  NAP  CAT  180.00   0.0  0
 OJ2  CONST_38  CAW  NAQ  CAS  NAP  180.00   0.0  0
 OJ2  Var_01    CAJ  CAU  OAR  CAX  -90.79  30.0  2
 OJ2  Var_02    CAN  CAO  CAV  CAW  -78.92  30.0  2
 OJ2  Var_03    OAB  CAN  CAO  CAV  179.97  30.0  1

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
 OJ2  plan-1  OAR  0.020
 OJ2  plan-1  CAU  0.020
 OJ2  plan-1  CAM  0.020
 OJ2  plan-1  CAJ  0.020
 OJ2  plan-1  CAH  0.020
 OJ2  plan-1  CAI  0.020
 OJ2  plan-1  CAT  0.020
 OJ2  plan-1  NAP  0.020
 OJ2  plan-1  H1   0.020
 OJ2  plan-1  H2   0.020
 OJ2  plan-1  H3   0.020
 OJ2  plan-1  H4   0.020
 OJ2  plan-2  NAQ  0.020
 OJ2  plan-2  CAW  0.020
 OJ2  plan-2  CAL  0.020
 OJ2  plan-2  CAG  0.020
 OJ2  plan-2  CAF  0.020
 OJ2  plan-2  CAK  0.020
 OJ2  plan-2  CAV  0.020
 OJ2  plan-2  CAO  0.020
 OJ2  plan-2  H7   0.020
 OJ2  plan-2  H8   0.020
 OJ2  plan-2  H9   0.020
 OJ2  plan-2  H10  0.020
 OJ2  plan-3  CAT  0.020
 OJ2  plan-3  NAP  0.020
 OJ2  plan-3  CAS  0.020
 OJ2  plan-3  OAA  0.020
 OJ2  plan-3  NAQ  0.020
 OJ2  plan-3  CAW  0.020
 OJ2  plan-3  H5   0.020
 OJ2  plan-3  H6   0.020

