# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:05:38 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(4-phenoxyphenoxy)ethyl thiocyanate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#CSCCOc1ccc(Oc2ccccc2)cc1
#
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
 RWY  RWY  '2-(4-phenoxyphenoxy)ethyl thiocyanate'  ligand  32  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RWY
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
 RWY  NAA   N  NS    0  -0.254  -7.8889  -0.1644  -0.9038
 RWY  CAB   C  CSP   0  -0.000  -6.9229  -0.3009  -0.2859
 RWY  CAC   C  CR16  0  -0.274   6.1747  -1.6728  -0.6171
 RWY  CAD   C  CR16  0  -0.246   6.5233  -0.5166   0.0720
 RWY  CAE   C  CR16  0  -0.246   4.8356  -1.9310  -0.8675
 RWY  CAF   C  CR16  0  -0.330   5.5496   0.3698   0.5025
 RWY  CAG   C  CR16  0  -0.343   3.8448  -1.0539  -0.4402
 RWY  CAH   C  CR16  0  -0.377  -0.2396   0.1876   0.9772
 RWY  CAI   C  CR16  0  -0.339   0.1695   1.2852  -1.1274
 RWY  CAJ   C  CR16  0  -0.294   1.1150   0.2838   1.2777
 RWY  CAK   C  CR16  0  -0.286   1.5139   1.3804  -0.8220
 RWY  CAL   C  CH2   0  -0.174  -2.9594   0.0806   0.2628
 RWY  CAM   C  CH2   0  -0.587  -4.2942   0.1871  -0.4534
 RWY  SAP   S  S2    0   0.140  -5.5584  -0.5299   0.6641
 RWY  CAQ   C  CR6   0   0.385  -0.7162   0.6860  -0.2305
 RWY  CAR   C  CR6   0   0.364   4.2078   0.0996   0.2460
 RWY  CAS   C  CR6   0   0.283   1.9856   0.8802   0.3854
 RWY  HAC   H  HCR6  0   0.254   6.9381  -2.3618  -0.9532
 RWY  HAD   H  HCR6  0   0.260   7.5636  -0.2978   0.2752
 RWY  HAE   H  HCR6  0   0.261   4.5461  -2.8268  -1.4017
 RWY  HAF   H  HCR6  0   0.267   5.8235   1.2714   1.0360
 RWY  HAG   H  HCR6  0   0.277   2.8076  -1.2834  -0.6443
 RWY  HAH   H  HCR6  0   0.288  -0.8954  -0.2824   1.6975
 RWY  HAI   H  HCR6  0   0.273  -0.2034   1.6779  -2.0647
 RWY  HAJ   H  HCR6  0   0.277   1.4823  -0.1069   2.2181
 RWY  HAK   H  HCR6  0   0.277   2.1925   1.8534  -1.5208
 RWY  HAL   H  HCH2  0   0.250  -2.9857   0.6304   1.2101
 RWY  HALA  H  HCH2  0   0.250  -2.7258  -0.9670   0.4818
 RWY  HAM   H  HCH2  0   0.316  -4.5522   1.2258  -0.6502
 RWY  HAMA  H  HCH2  0   0.315  -4.2864  -0.3819  -1.3812
 RWY  OAO   O  O2    0  -0.515   3.3132   1.0150   0.7130
 RWY  OAN   O  O2    0  -0.472  -2.0098   0.6382  -0.6182

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
 RWY  CAB  NAA   triple    1.155  0.020  1.155
 RWY  SAP  CAB   single    1.678  0.020  1.678
 RWY  CAE  CAC   aromatic  1.387  0.020  1.387
 RWY  CAC  CAD   aromatic  1.390  0.020  1.390
 RWY  CAC  HAC   single    0.930  0.020  1.080
 RWY  CAD  CAF   aromatic  1.385  0.020  1.385
 RWY  CAD  HAD   single    0.930  0.020  1.080
 RWY  CAE  CAG   aromatic  1.391  0.020  1.391
 RWY  CAE  HAE   single    0.930  0.020  1.080
 RWY  CAR  CAF   aromatic  1.393  0.020  1.393
 RWY  CAF  HAF   single    0.930  0.020  1.080
 RWY  CAG  CAR   aromatic  1.390  0.020  1.390
 RWY  CAG  HAG   single    0.930  0.020  1.080
 RWY  CAQ  CAH   aromatic  1.391  0.020  1.391
 RWY  CAH  CAJ   aromatic  1.391  0.020  1.391
 RWY  CAH  HAH   single    0.930  0.020  1.080
 RWY  CAI  CAK   aromatic  1.382  0.020  1.382
 RWY  CAI  CAQ   aromatic  1.396  0.020  1.396
 RWY  CAI  HAI   single    0.930  0.020  1.080
 RWY  CAS  CAJ   aromatic  1.382  0.020  1.382
 RWY  CAJ  HAJ   single    0.930  0.020  1.080
 RWY  CAK  CAS   aromatic  1.389  0.020  1.389
 RWY  CAK  HAK   single    0.930  0.020  1.080
 RWY  CAL  OAN   single    1.410  0.020  1.410
 RWY  CAL  CAM   single    1.519  0.020  1.519
 RWY  CAL  HAL   single    0.970  0.020  1.090
 RWY  CAL  HALA  single    0.970  0.020  1.090
 RWY  SAP  CAM   single    1.833  0.020  1.833
 RWY  CAM  HAM   single    0.970  0.020  1.090
 RWY  CAM  HAMA  single    0.970  0.020  1.090
 RWY  OAN  CAQ   single    1.351  0.020  1.351
 RWY  CAR  OAO   single    1.362  0.020  1.362
 RWY  CAS  OAO   single    1.374  0.020  1.374

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
 RWY  SAP   CAB  NAA  180.00  3.000
 RWY  HAC   CAC  CAE  120.45  3.000
 RWY  HAC   CAC  CAD  120.44  3.000
 RWY  CAE   CAC  CAD  119.11  3.000
 RWY  HAD   CAD  CAF  119.20  3.000
 RWY  HAD   CAD  CAC  120.14  3.000
 RWY  CAF   CAD  CAC  120.66  3.000
 RWY  HAE   CAE  CAG  118.89  3.000
 RWY  HAE   CAE  CAC  120.10  3.000
 RWY  CAG   CAE  CAC  121.01  3.000
 RWY  HAF   CAF  CAR  119.74  3.000
 RWY  HAF   CAF  CAD  120.54  3.000
 RWY  CAR   CAF  CAD  119.73  3.000
 RWY  HAG   CAG  CAR  121.30  3.000
 RWY  HAG   CAG  CAE  119.43  3.000
 RWY  CAR   CAG  CAE  119.27  3.000
 RWY  HAH   CAH  CAQ  121.76  3.000
 RWY  HAH   CAH  CAJ  118.47  3.000
 RWY  CAQ   CAH  CAJ  119.77  3.000
 RWY  HAI   CAI  CAQ  119.58  3.000
 RWY  HAI   CAI  CAK  120.10  3.000
 RWY  CAQ   CAI  CAK  120.32  3.000
 RWY  HAJ   CAJ  CAS  120.19  3.000
 RWY  HAJ   CAJ  CAH  119.55  3.000
 RWY  CAS   CAJ  CAH  120.26  3.000
 RWY  HAK   CAK  CAS  120.35  3.000
 RWY  HAK   CAK  CAI  119.81  3.000
 RWY  CAS   CAK  CAI  119.84  3.000
 RWY  HALA  CAL  HAL  108.19  3.000
 RWY  HALA  CAL  OAN  111.07  3.000
 RWY  HAL   CAL  OAN  110.97  3.000
 RWY  HALA  CAL  CAM  110.42  3.000
 RWY  HAL   CAL  CAM  110.57  3.000
 RWY  OAN   CAL  CAM  105.64  3.000
 RWY  HAMA  CAM  HAM  110.27  3.000
 RWY  HAMA  CAM  SAP  108.67  3.000
 RWY  HAM   CAM  SAP  108.67  3.000
 RWY  HAMA  CAM  CAL  111.04  3.000
 RWY  HAM   CAM  CAL  111.14  3.000
 RWY  SAP   CAM  CAL  106.93  3.000
 RWY  CAM   SAP  CAB   99.34  3.000
 RWY  OAN   CAQ  CAI  116.00  3.000
 RWY  OAN   CAQ  CAH  124.37  3.000
 RWY  CAI   CAQ  CAH  119.64  3.000
 RWY  OAO   CAR  CAG  123.72  3.000
 RWY  OAO   CAR  CAF  116.05  3.000
 RWY  CAG   CAR  CAF  120.23  3.000
 RWY  OAO   CAS  CAK  119.99  3.000
 RWY  OAO   CAS  CAJ  119.81  3.000
 RWY  CAK   CAS  CAJ  120.17  3.000
 RWY  CAS   OAO  CAR  119.13  3.000
 RWY  CAQ   OAN  CAL  118.64  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
 RWY  CONST_01  CAR  CAG  CAE  CAC     0.00   0.0  0
 RWY  CONST_02  CAR  CAF  CAD  CAC     0.00   0.0  0
 RWY  CONST_03  CAG  CAE  CAC  CAD     0.00   0.0  0
 RWY  CONST_04  CAG  CAR  CAF  CAD     0.00   0.0  0
 RWY  CONST_05  CAF  CAD  CAC  CAE     0.00   0.0  0
 RWY  CONST_06  CAF  CAR  CAG  CAE     0.00   0.0  0
 RWY  CONST_07  CAK  CAI  CAQ  CAH     0.00   0.0  0
 RWY  CONST_08  CAK  CAS  CAJ  CAH     0.00   0.0  0
 RWY  CONST_09  CAJ  CAS  CAK  CAI     0.00   0.0  0
 RWY  CONST_10  CAJ  CAH  CAQ  CAI     0.00   0.0  0
 RWY  CONST_11  CAS  CAJ  CAH  CAQ     0.00   0.0  0
 RWY  CONST_12  CAS  CAK  CAI  CAQ     0.00   0.0  0
 RWY  CONST_13  OAO  CAR  CAF  CAD   180.00   0.0  0
 RWY  CONST_14  OAO  CAR  CAG  CAE   180.00   0.0  0
 RWY  CONST_15  OAO  CAS  CAJ  CAH   180.00   0.0  0
 RWY  CONST_16  OAO  CAS  CAK  CAI   180.00   0.0  0
 RWY  CONST_17  OAN  CAQ  CAH  CAJ   180.00   0.0  0
 RWY  CONST_18  OAN  CAQ  CAI  CAK   180.00   0.0  0
 RWY  CONST_19  HAG  CAG  CAE  CAC   180.00   0.0  0
 RWY  CONST_20  HAF  CAF  CAD  CAC   180.00   0.0  0
 RWY  CONST_21  HAE  CAE  CAC  CAD   180.00   0.0  0
 RWY  CONST_22  HAD  CAD  CAC  CAE   180.00   0.0  0
 RWY  CONST_23  HAC  CAC  CAD  CAF   180.00   0.0  0
 RWY  CONST_24  HAI  CAI  CAQ  CAH   180.00   0.0  0
 RWY  CONST_25  HAH  CAH  CAQ  CAI   180.00   0.0  0
 RWY  CONST_26  HAK  CAK  CAS  CAJ   180.00   0.0  0
 RWY  CONST_27  HAJ  CAJ  CAS  CAK   180.00   0.0  0
 RWY  Var_01    HAL  CAL  OAN  CAQ    59.62  30.0  1
 RWY  Var_02    CAL  CAM  SAP  CAB   179.35  30.0  3
 RWY  Var_03    SAP  CAM  CAL  OAN  -180.00  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
 RWY  plan-1  CAC  0.020
 RWY  plan-1  CAD  0.020
 RWY  plan-1  CAE  0.020
 RWY  plan-1  CAF  0.020
 RWY  plan-1  CAG  0.020
 RWY  plan-1  CAR  0.020
 RWY  plan-1  HAC  0.020
 RWY  plan-1  HAD  0.020
 RWY  plan-1  HAE  0.020
 RWY  plan-1  HAF  0.020
 RWY  plan-1  HAG  0.020
 RWY  plan-1  OAO  0.020
 RWY  plan-2  CAH  0.020
 RWY  plan-2  CAI  0.020
 RWY  plan-2  CAJ  0.020
 RWY  plan-2  CAK  0.020
 RWY  plan-2  CAQ  0.020
 RWY  plan-2  CAS  0.020
 RWY  plan-2  HAH  0.020
 RWY  plan-2  HAI  0.020
 RWY  plan-2  HAJ  0.020
 RWY  plan-2  HAK  0.020
 RWY  plan-2  OAO  0.020
 RWY  plan-2  OAN  0.020

