# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:37:11 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 1UW  1UW  'ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate'  ligand  36  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UW
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
 1UW  CAV  C  CH3   0  -0.688  -6.8201   2.1270   0.2155
 1UW  CAS  C  CH2   0  -0.182  -6.4455   0.6946  -0.0747
 1UW  OAP  O  O2    0  -0.456  -5.0116   0.6012  -0.0318
 1UW  CAG  C  C     0   0.607  -4.4537  -0.5751  -0.2439
 1UW  OAK  O  O     0  -0.445  -5.0729  -1.5849  -0.4798
 1UW  CAI  C  CR6   0  -0.087  -2.9689  -0.5254  -0.1612
 1UW  CAO  C  CR16  0  -0.238  -2.2533  -1.6949  -0.4059
 1UW  CAM  C  CR16  0  -0.288  -0.8731  -1.6963  -0.3422
 1UW  CAN  C  CR16  0  -0.252  -2.2791   0.6444   0.1475
 1UW  CAL  C  CR16  0  -0.261  -0.8964   0.6458   0.2083
 1UW  CAH  C  CR6   0   0.033  -0.1790  -0.5271  -0.0296
 1UW  CAA  C  CR6   0   0.408   1.2875  -0.5376   0.0460
 1UW  OAC  O  O     0  -0.462   1.8215   0.6671  -0.1818
 1UW  CAF  C  CR66  0   0.372   3.1617   0.8464  -0.1385
 1UW  CAR  C  CR16  0  -0.328   3.6286   2.1346  -0.3816
 1UW  CAU  C  CR16  0  -0.248   4.9890   2.3615  -0.3520
 1UW  CAT  C  CR16  0  -0.244   5.8822   1.3201  -0.0838
 1UW  CAQ  C  CR16  0  -0.291   5.4047   0.0500   0.1540
 1UW  CAE  C  CR66  0  -0.129   4.0299  -0.2081   0.1291
 1UW  CAD  C  CR6   0   0.463   3.4857  -1.5486   0.3813
 1UW  OAJ  O  O     0  -0.439   4.1960  -2.5152   0.6229
 1UW  CAB  C  CR16  0  -0.518   2.0418  -1.6213   0.3268
 1UW  H1   H  HCH3  0   0.241  -7.9051   2.2232   0.1873
 1UW  H2   H  HCH3  0   0.238  -6.4827   2.4378   1.2041
 1UW  H3   H  HCH3  0   0.238  -6.4053   2.8090  -0.5265
 1UW  H4   H  HCH2  0   0.240  -6.8769   0.0193   0.6667
 1UW  H5   H  HCH2  0   0.240  -6.8019   0.3882  -1.0600
 1UW  H6   H  HCR6  0   0.272  -2.7734  -2.6082  -0.6598
 1UW  H7   H  HCR6  0   0.273  -0.3373  -2.6096  -0.5628
 1UW  H8   H  HCR6  0   0.272  -2.8098   1.5645   0.3473
 1UW  H9   H  HCR6  0   0.273  -0.3869   1.5656   0.4593
 1UW  H10  H  HCR6  0   0.286   2.9302   2.9347  -0.5889
 1UW  H11  H  HCR6  0   0.277   5.3636   3.3587  -0.5405
 1UW  H12  H  HCR6  0   0.270   6.9461   1.5129  -0.0645
 1UW  H13  H  HCR6  0   0.271   6.0872  -0.7633   0.3617
 1UW  H14  H  HCR6  0   0.285   1.5630  -2.5678   0.5356

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
 1UW  CAT  CAQ  aromatic  1.378  0.020  1.378
 1UW  CAT  CAU  aromatic  1.398  0.020  1.398
 1UW  CAQ  CAE  aromatic  1.399  0.020  1.399
 1UW  CAU  CAR  aromatic  1.379  0.020  1.379
 1UW  OAJ  CAD  double    1.224  0.020  1.224
 1UW  CAE  CAD  single    1.469  0.020  1.469
 1UW  CAE  CAF  aromatic  1.392  0.020  1.392
 1UW  CAD  CAB  single    1.447  0.020  1.447
 1UW  CAR  CAF  aromatic  1.392  0.020  1.392
 1UW  CAF  OAC  single    1.353  0.020  1.353
 1UW  CAB  CAA  double    1.350  0.020  1.350
 1UW  OAC  CAA  single    1.337  0.020  1.337
 1UW  CAA  CAH  single    1.469  0.020  1.469
 1UW  CAH  CAL  aromatic  1.395  0.020  1.395
 1UW  CAH  CAM  aromatic  1.395  0.020  1.395
 1UW  CAL  CAN  aromatic  1.384  0.020  1.384
 1UW  CAM  CAO  aromatic  1.382  0.020  1.382
 1UW  CAN  CAI  aromatic  1.393  0.020  1.393
 1UW  CAO  CAI  aromatic  1.393  0.020  1.393
 1UW  CAI  CAG  single    1.488  0.020  1.488
 1UW  CAG  OAK  double    1.208  0.020  1.208
 1UW  CAG  OAP  single    1.319  0.020  1.319
 1UW  OAP  CAS  single    1.438  0.020  1.438
 1UW  CAS  CAV  single    1.509  0.020  1.509
 1UW  CAV  H1   single    0.970  0.020  1.090
 1UW  CAV  H2   single    0.970  0.020  1.090
 1UW  CAV  H3   single    0.970  0.020  1.090
 1UW  CAS  H4   single    0.970  0.020  1.090
 1UW  CAS  H5   single    0.970  0.020  1.090
 1UW  CAO  H6   single    0.930  0.020  1.080
 1UW  CAM  H7   single    0.930  0.020  1.080
 1UW  CAN  H8   single    0.930  0.020  1.080
 1UW  CAL  H9   single    0.930  0.020  1.080
 1UW  CAR  H10  single    0.930  0.020  1.080
 1UW  CAU  H11  single    0.930  0.020  1.080
 1UW  CAT  H12  single    0.930  0.020  1.080
 1UW  CAQ  H13  single    0.930  0.020  1.080
 1UW  CAB  H14  single    0.930  0.020  1.080

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
 1UW  H3   CAV  H2   108.74  3.000
 1UW  H3   CAV  H1   107.82  3.000
 1UW  H2   CAV  H1   107.86  3.000
 1UW  H3   CAV  CAS  111.63  3.000
 1UW  H2   CAV  CAS  111.61  3.000
 1UW  H1   CAV  CAS  109.03  3.000
 1UW  H5   CAS  H4   108.08  3.000
 1UW  H5   CAS  OAP  109.53  3.000
 1UW  H4   CAS  OAP  109.50  3.000
 1UW  H5   CAS  CAV  111.04  3.000
 1UW  H4   CAS  CAV  111.01  3.000
 1UW  OAP  CAS  CAV  107.67  3.000
 1UW  CAG  OAP  CAS  118.36  3.000
 1UW  CAI  CAG  OAK  123.39  3.000
 1UW  OAK  CAG  OAP  124.07  3.000
 1UW  CAI  CAG  OAP  112.54  3.000
 1UW  CAN  CAI  CAO  119.32  3.000
 1UW  CAO  CAI  CAG  118.36  3.000
 1UW  CAN  CAI  CAG  122.32  3.000
 1UW  H6   CAO  CAM  119.37  3.000
 1UW  H6   CAO  CAI  120.23  3.000
 1UW  CAM  CAO  CAI  120.40  3.000
 1UW  H7   CAM  CAH  120.45  3.000
 1UW  H7   CAM  CAO  119.10  3.000
 1UW  CAH  CAM  CAO  120.43  3.000
 1UW  H8   CAN  CAL  118.78  3.000
 1UW  H8   CAN  CAI  120.85  3.000
 1UW  CAL  CAN  CAI  120.36  3.000
 1UW  H9   CAL  CAH  120.83  3.000
 1UW  H9   CAL  CAN  118.81  3.000
 1UW  CAH  CAL  CAN  120.35  3.000
 1UW  CAA  CAH  CAL  120.71  3.000
 1UW  CAL  CAH  CAM  119.13  3.000
 1UW  CAA  CAH  CAM  120.16  3.000
 1UW  CAB  CAA  OAC  122.38  3.000
 1UW  OAC  CAA  CAH  112.56  3.000
 1UW  CAB  CAA  CAH  125.06  3.000
 1UW  CAF  OAC  CAA  120.63  3.000
 1UW  CAE  CAF  CAR  121.71  3.000
 1UW  CAR  CAF  OAC  116.71  3.000
 1UW  CAE  CAF  OAC  121.58  3.000
 1UW  H10  CAR  CAU  121.26  3.000
 1UW  H10  CAR  CAF  120.09  3.000
 1UW  CAU  CAR  CAF  118.65  3.000
 1UW  H11  CAU  CAT  119.92  3.000
 1UW  H11  CAU  CAR  119.30  3.000
 1UW  CAT  CAU  CAR  120.77  3.000
 1UW  H12  CAT  CAQ  120.16  3.000
 1UW  H12  CAT  CAU  119.95  3.000
 1UW  CAQ  CAT  CAU  119.90  3.000
 1UW  H13  CAQ  CAE  118.99  3.000
 1UW  H13  CAQ  CAT  120.50  3.000
 1UW  CAE  CAQ  CAT  120.51  3.000
 1UW  CAD  CAE  CAQ  121.97  3.000
 1UW  CAD  CAE  CAF  119.57  3.000
 1UW  CAQ  CAE  CAF  118.46  3.000
 1UW  CAB  CAD  OAJ  123.17  3.000
 1UW  CAB  CAD  CAE  114.16  3.000
 1UW  OAJ  CAD  CAE  122.68  3.000
 1UW  H14  CAB  CAD  118.60  3.000
 1UW  H14  CAB  CAA  119.71  3.000
 1UW  CAD  CAB  CAA  121.68  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
 1UW  CONST_01  CAH  CAL  CAN  CAI     0.00   0.0  0
 1UW  CONST_02  CAH  CAM  CAO  CAI     0.00   0.0  0
 1UW  CONST_03  CAL  CAH  CAM  CAO     0.00   0.0  0
 1UW  CONST_04  CAL  CAN  CAI  CAO     0.00   0.0  0
 1UW  CONST_05  CAN  CAL  CAH  CAM     0.00   0.0  0
 1UW  CONST_06  CAN  CAI  CAO  CAM     0.00   0.0  0
 1UW  CONST_07  CAT  CAQ  CAE  CAF     0.00   0.0  0
 1UW  CONST_08  CAT  CAU  CAR  CAF     0.00   0.0  0
 1UW  CONST_09  CAQ  CAT  CAU  CAR     0.00   0.0  0
 1UW  CONST_10  CAQ  CAE  CAF  CAR     0.00   0.0  0
 1UW  CONST_11  CAE  CAQ  CAT  CAU     0.00   0.0  0
 1UW  CONST_12  CAE  CAF  CAR  CAU     0.00   0.0  0
 1UW  CONST_13  CAA  CAH  CAM  CAO   180.00   0.0  0
 1UW  CONST_14  CAA  CAH  CAL  CAN   180.00   0.0  0
 1UW  CONST_15  CAL  CAN  CAI  CAG   180.00   0.0  0
 1UW  CONST_16  CAM  CAO  CAI  CAG   180.00   0.0  0
 1UW  CONST_17  H9   CAL  CAN  CAI   180.00   0.0  0
 1UW  CONST_18  H7   CAM  CAO  CAI   180.00   0.0  0
 1UW  CONST_19  H8   CAN  CAI  CAO   180.00   0.0  0
 1UW  CONST_20  H6   CAO  CAI  CAN   180.00   0.0  0
 1UW  CONST_21  H10  CAR  CAF  OAC     0.00   0.0  0
 1UW  CONST_22  H13  CAQ  CAE  CAF   180.00   0.0  0
 1UW  CONST_23  H11  CAU  CAR  CAF   180.00   0.0  0
 1UW  CONST_24  H12  CAT  CAU  CAR   180.00   0.0  0
 1UW  Var_01    CAB  CAA  CAH  CAM   -25.88  30.0  2
 1UW  Var_02    CAD  CAB  CAA  CAH   179.94  30.0  1
 1UW  Var_03    CAE  CAD  CAB  CAA     0.95  30.0  1
 1UW  Var_04    CAE  CAF  OAC  CAA     0.64  30.0  1
 1UW  Var_05    CAB  CAD  CAE  CAF    -0.32  30.0  1
 1UW  Var_06    CAN  CAI  CAG  OAP     1.75  30.0  2
 1UW  Var_07    CAI  CAG  OAP  CAS  -179.63  30.0  1
 1UW  Var_08    H1   CAV  CAS  OAP   179.93  30.0  3
 1UW  Var_09    H4   CAS  OAP  CAG    58.47  30.0  3

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
 1UW  plan-1  CAG  0.020
 1UW  plan-1  CAI  0.020
 1UW  plan-1  CAO  0.020
 1UW  plan-1  CAM  0.020
 1UW  plan-1  CAN  0.020
 1UW  plan-1  CAL  0.020
 1UW  plan-1  CAH  0.020
 1UW  plan-1  CAA  0.020
 1UW  plan-1  H6   0.020
 1UW  plan-1  H7   0.020
 1UW  plan-1  H8   0.020
 1UW  plan-1  H9   0.020
 1UW  plan-2  OAC  0.020
 1UW  plan-2  CAF  0.020
 1UW  plan-2  CAR  0.020
 1UW  plan-2  CAU  0.020
 1UW  plan-2  CAT  0.020
 1UW  plan-2  CAQ  0.020
 1UW  plan-2  CAE  0.020
 1UW  plan-2  CAD  0.020
 1UW  plan-2  H10  0.020
 1UW  plan-2  H11  0.020
 1UW  plan-2  H12  0.020
 1UW  plan-2  H13  0.020
 1UW  plan-3  CAE  0.020
 1UW  plan-3  CAD  0.020
 1UW  plan-3  OAJ  0.020
 1UW  plan-3  CAB  0.020
 1UW  plan-4  OAP  0.020
 1UW  plan-4  CAG  0.020
 1UW  plan-4  OAK  0.020
 1UW  plan-4  CAI  0.020

