# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:19:54 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccccc4Cl
#
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
 XTW  XTW  2-(2-chloranylphenoxy)-5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]phenol  ligand  40  24  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XTW
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
 XTW  CL   CL  CL    0  -0.104   5.4200   0.5062   0.6393
 XTW  CAS  C   CR6   0  -0.136   4.3073  -0.7878   0.3706
 XTW  CAE  C   CR16  0  -0.212   4.7603  -2.0947   0.3179
 XTW  CAC  C   CR16  0  -0.276   3.8591  -3.1286   0.1056
 XTW  CAD  C   CR16  0  -0.241   2.5115  -2.8425  -0.0479
 XTW  CAF  C   CR16  0  -0.338   2.0546  -1.5328   0.0067
 XTW  CAV  C   CR6   0   0.434   2.9536  -0.4955   0.2140
 XTW  OAP  O   O2    0  -0.508   2.6016   0.8159   0.2938
 XTW  CAU  C   CR6   0   0.195   1.3141   1.1787  -0.0250
 XTW  CAQ  C   CR6   0   0.326   0.4377   1.4575   1.0235
 XTW  CAI  C   CR16  0  -0.383  -0.8542   1.8736   0.7192
 XTW  OAA  O   OH1   0  -0.617   0.7932   1.3463   2.3133
 XTW  CAH  C   CR16  0  -0.285   0.9138   1.3095  -1.3431
 XTW  CAG  C   CR16  0  -0.315  -0.3787   1.7149  -1.6341
 XTW  CAR  C   CR6   0   0.147  -1.2660   1.9965  -0.6005
 XTW  CAM  C   CH2   0  -0.434  -2.6792   2.4122  -0.9090
 XTW  NAX  N   NR5   0  -0.238  -3.5687   1.2662  -0.9725
 XTW  CAJ  C   CR15  0  -0.104  -4.2397   0.6786   0.0333
 XTW  NAO  N   N     0  -0.104  -3.7248   0.6028  -2.0992
 XTW  NAN  N   N     0  -0.332  -4.4950  -0.4058  -1.8606
 XTW  CAT  C   CR5   0   0.210  -4.8432  -0.4075  -0.5546
 XTW  CAW  C   CH1   0  -0.349  -5.7261  -1.4316   0.0215
 XTW  CAK  C   CH2   0  -0.479  -6.6705  -1.0776   1.1368
 XTW  CAL  C   CH2   0  -0.478  -5.4878  -1.9432   1.4163
 XTW  H1   H   HCR6  0   0.283   5.8152  -2.2992   0.4411
 XTW  H2   H   HCR6  0   0.268   4.2134  -4.1494   0.0620
 XTW  H3   H   HCR6  0   0.271   1.8000  -3.6408  -0.2098
 XTW  H4   H   HCR6  0   0.290   0.9985  -1.3305  -0.1139
 XTW  H5   H   HCR6  0   0.272  -1.5341   2.1027   1.5320
 XTW  H6   H   HOH1  0   0.478   1.7414   1.1876   2.3977
 XTW  H7   H   HCR6  0   0.284   1.6165   1.0984  -2.1395
 XTW  H8   H   HCR6  0   0.264  -0.6914   1.8168  -2.6651
 XTW  H9   H   HCH2  0   0.301  -3.0663   3.0926  -0.1522
 XTW  H10  H   HCH2  0   0.304  -2.7365   2.9198  -1.8702
 XTW  H11  H   HCR5  0   0.306  -4.2459   1.0643   1.0388
 XTW  H12  H   HCH1  0   0.268  -6.0826  -2.1526  -0.7044
 XTW  H13  H   HCH2  0   0.254  -6.6560  -0.0572   1.4998
 XTW  H14  H   HCH2  0   0.261  -7.6519  -1.5336   1.1268
 XTW  H15  H   HCH2  0   0.261  -5.6521  -2.9971   1.5995
 XTW  H16  H   HCH2  0   0.254  -4.6601  -1.5171   1.9702

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
 XTW  CAL  CAK  single    1.492  0.020  1.492
 XTW  CAL  CAW  single    1.505  0.020  1.505
 XTW  CAK  CAW  single    1.504  0.020  1.504
 XTW  CAW  CAT  single    1.470  0.020  1.470
 XTW  CAD  CAC  aromatic  1.386  0.020  1.386
 XTW  CAD  CAF  aromatic  1.388  0.020  1.388
 XTW  CAC  CAE  aromatic  1.388  0.020  1.388
 XTW  CAT  NAN  aromatic  1.352  0.020  1.352
 XTW  CAT  CAJ  aromatic  1.375  0.020  1.375
 XTW  CAF  CAV  aromatic  1.388  0.020  1.388
 XTW  NAN  NAO  aromatic  1.291  0.020  1.291
 XTW  CAE  CAS  aromatic  1.384  0.020  1.384
 XTW  CAJ  NAX  aromatic  1.344  0.020  1.344
 XTW  CAV  CAS  aromatic  1.394  0.020  1.394
 XTW  CAV  OAP  single    1.360  0.020  1.360
 XTW  CAS  CL   single    1.728  0.020  1.728
 XTW  NAO  NAX  aromatic  1.317  0.020  1.317
 XTW  NAX  CAM  single    1.452  0.020  1.452
 XTW  OAP  CAU  single    1.375  0.020  1.375
 XTW  CAU  CAH  aromatic  1.384  0.020  1.384
 XTW  CAU  CAQ  aromatic  1.395  0.020  1.395
 XTW  CAH  CAG  aromatic  1.386  0.020  1.386
 XTW  CAG  CAR  aromatic  1.391  0.020  1.391
 XTW  OAA  CAQ  single    1.343  0.020  1.343
 XTW  CAQ  CAI  aromatic  1.391  0.020  1.391
 XTW  CAR  CAI  aromatic  1.388  0.020  1.388
 XTW  CAR  CAM  single    1.505  0.020  1.505
 XTW  CAE  H1   single    0.930  0.020  1.080
 XTW  CAC  H2   single    0.930  0.020  1.080
 XTW  CAD  H3   single    0.930  0.020  1.080
 XTW  CAF  H4   single    0.930  0.020  1.080
 XTW  CAI  H5   single    0.930  0.020  1.080
 XTW  OAA  H6   single    0.850  0.020  0.980
 XTW  CAH  H7   single    0.930  0.020  1.080
 XTW  CAG  H8   single    0.930  0.020  1.080
 XTW  CAM  H9   single    0.970  0.020  1.090
 XTW  CAM  H10  single    0.970  0.020  1.090
 XTW  CAJ  H11  single    0.930  0.020  1.080
 XTW  CAW  H12  single    0.970  0.020  1.090
 XTW  CAK  H13  single    0.970  0.020  1.090
 XTW  CAK  H14  single    0.970  0.020  1.090
 XTW  CAL  H15  single    0.970  0.020  1.090
 XTW  CAL  H16  single    0.970  0.020  1.090

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
 XTW  CAV  CAS  CAE  120.77  3.000
 XTW  CAV  CAS  CL   119.07  3.000
 XTW  CAE  CAS  CL   120.16  3.000
 XTW  H1   CAE  CAC  120.66  3.000
 XTW  H1   CAE  CAS  119.56  3.000
 XTW  CAC  CAE  CAS  119.78  3.000
 XTW  H2   CAC  CAD  120.59  3.000
 XTW  H2   CAC  CAE  119.78  3.000
 XTW  CAD  CAC  CAE  119.63  3.000
 XTW  H3   CAD  CAF  119.06  3.000
 XTW  H3   CAD  CAC  120.25  3.000
 XTW  CAF  CAD  CAC  120.69  3.000
 XTW  H4   CAF  CAV  120.60  3.000
 XTW  H4   CAF  CAD  119.55  3.000
 XTW  CAV  CAF  CAD  119.85  3.000
 XTW  OAP  CAV  CAF  124.17  3.000
 XTW  OAP  CAV  CAS  116.55  3.000
 XTW  CAF  CAV  CAS  119.28  3.000
 XTW  CAU  OAP  CAV  118.88  3.000
 XTW  CAH  CAU  CAQ  121.02  3.000
 XTW  CAQ  CAU  OAP  117.82  3.000
 XTW  CAH  CAU  OAP  121.12  3.000
 XTW  OAA  CAQ  CAI  118.75  3.000
 XTW  CAI  CAQ  CAU  118.62  3.000
 XTW  OAA  CAQ  CAU  122.64  3.000
 XTW  H5   CAI  CAR  120.54  3.000
 XTW  H5   CAI  CAQ  118.79  3.000
 XTW  CAR  CAI  CAQ  120.67  3.000
 XTW  H6   OAA  CAQ  110.96  3.000
 XTW  H7   CAH  CAG  120.52  3.000
 XTW  H7   CAH  CAU  119.63  3.000
 XTW  CAG  CAH  CAU  119.85  3.000
 XTW  H8   CAG  CAR  120.30  3.000
 XTW  H8   CAG  CAH  119.82  3.000
 XTW  CAR  CAG  CAH  119.88  3.000
 XTW  CAM  CAR  CAG  120.17  3.000
 XTW  CAM  CAR  CAI  119.86  3.000
 XTW  CAG  CAR  CAI  119.96  3.000
 XTW  H10  CAM  H9   107.67  3.000
 XTW  H10  CAM  NAX  107.29  3.000
 XTW  H9   CAM  NAX  107.81  3.000
 XTW  H10  CAM  CAR  111.05  3.000
 XTW  H9   CAM  CAR  111.34  3.000
 XTW  NAX  CAM  CAR  111.48  3.000
 XTW  NAO  NAX  CAJ  111.15  3.000
 XTW  NAO  NAX  CAM  120.51  3.000
 XTW  CAJ  NAX  CAM  128.17  3.000
 XTW  H11  CAJ  CAT  132.83  3.000
 XTW  H11  CAJ  NAX  123.01  3.000
 XTW  CAT  CAJ  NAX  104.16  3.000
 XTW  NAN  NAO  NAX  107.82  3.000
 XTW  CAT  NAN  NAO  109.46  3.000
 XTW  CAW  CAT  NAN  122.31  3.000
 XTW  NAN  CAT  CAJ  107.41  3.000
 XTW  CAW  CAT  CAJ  130.29  3.000
 XTW  H12  CAW  CAL  116.54  3.000
 XTW  H12  CAW  CAK  116.54  3.000
 XTW  CAL  CAW  CAK   59.47  3.000
 XTW  H12  CAW  CAT  113.50  3.000
 XTW  CAK  CAW  CAT  120.27  3.000
 XTW  CAL  CAW  CAT  120.34  3.000
 XTW  H14  CAK  H13  114.34  3.000
 XTW  H14  CAK  CAL  118.44  3.000
 XTW  H13  CAK  CAL  118.24  3.000
 XTW  H14  CAK  CAW  117.61  3.000
 XTW  H13  CAK  CAW  117.51  3.000
 XTW  CAL  CAK  CAW   60.30  3.000
 XTW  H16  CAL  H15  114.36  3.000
 XTW  H16  CAL  CAK  118.25  3.000
 XTW  H15  CAL  CAK  118.45  3.000
 XTW  H16  CAL  CAW  117.47  3.000
 XTW  H15  CAL  CAW  117.65  3.000
 XTW  CAK  CAL  CAW   60.24  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
 XTW  CONST_01  CAD  CAC  CAE  CAS    0.00   0.0  0
 XTW  CONST_02  CAD  CAF  CAV  CAS    0.00   0.0  0
 XTW  CONST_03  CAF  CAD  CAC  CAE    0.00   0.0  0
 XTW  CONST_04  CAF  CAV  CAS  CAE    0.00   0.0  0
 XTW  CONST_05  CAV  CAF  CAD  CAC    0.00   0.0  0
 XTW  CONST_06  CAV  CAS  CAE  CAC    0.00   0.0  0
 XTW  CONST_07  CAR  CAG  CAH  CAU    0.00   0.0  0
 XTW  CONST_08  CAR  CAI  CAQ  CAU    0.00   0.0  0
 XTW  CONST_09  CAG  CAH  CAU  CAQ    0.00   0.0  0
 XTW  CONST_10  CAG  CAR  CAI  CAQ    0.00   0.0  0
 XTW  CONST_11  CAH  CAU  CAQ  CAI    0.00   0.0  0
 XTW  CONST_12  CAH  CAG  CAR  CAI    0.00   0.0  0
 XTW  CONST_13  NAN  CAT  CAJ  NAX    0.00   0.0  0
 XTW  CONST_14  CAT  NAN  NAO  NAX    0.00   0.0  0
 XTW  CONST_15  NAO  NAN  CAT  CAJ    0.00   0.0  0
 XTW  CONST_16  NAN  NAO  NAX  CAJ    0.00   0.0  0
 XTW  CONST_17  CAT  CAJ  NAX  NAO    0.00   0.0  0
 XTW  CONST_18  CAW  CAT  CAJ  NAX  180.00   0.0  0
 XTW  CONST_19  CAW  CAT  NAN  NAO  180.00   0.0  0
 XTW  CONST_20  CAC  CAE  CAS  CL   180.00   0.0  0
 XTW  CONST_21  CAF  CAV  CAS  CL   180.00   0.0  0
 XTW  CONST_22  OAP  CAV  CAS  CAE  180.00   0.0  0
 XTW  CONST_23  OAP  CAV  CAF  CAD  180.00   0.0  0
 XTW  CONST_24  CAG  CAH  CAU  OAP  180.00   0.0  0
 XTW  CONST_25  CAI  CAQ  CAU  OAP  180.00   0.0  0
 XTW  CONST_26  CAM  CAR  CAI  CAQ  180.00   0.0  0
 XTW  CONST_27  CAH  CAU  CAQ  OAA  180.00   0.0  0
 XTW  CONST_28  CAR  CAI  CAQ  OAA  180.00   0.0  0
 XTW  CONST_29  CAM  CAR  CAG  CAH  180.00   0.0  0
 XTW  CONST_30  CAT  CAJ  NAX  CAM  180.00   0.0  0
 XTW  CONST_31  NAN  NAO  NAX  CAM  180.00   0.0  0
 XTW  CONST_32  H2   CAC  CAE  CAS  180.00   0.0  0
 XTW  CONST_33  H4   CAF  CAV  CAS  180.00   0.0  0
 XTW  CONST_34  H3   CAD  CAC  CAE  180.00   0.0  0
 XTW  CONST_35  H1   CAE  CAC  CAD  180.00   0.0  0
 XTW  CONST_36  H8   CAG  CAH  CAU  180.00   0.0  0
 XTW  CONST_37  H5   CAI  CAQ  CAU  180.00   0.0  0
 XTW  CONST_38  H7   CAH  CAU  CAQ  180.00   0.0  0
 XTW  CONST_39  H11  CAJ  NAX  NAO  180.00   0.0  0
 XTW  Var_01    CAL  CAW  CAT  CAJ  -37.26  30.0  2
 XTW  Var_02    CAK  CAL  CAW  CAT  109.44  30.0  1
 XTW  Var_03    CAH  CAU  OAP  CAV  -79.28  30.0  2
 XTW  Var_04    NAX  CAM  CAR  CAI  -87.95  30.0  2
 XTW  Var_05    CAJ  NAX  CAM  CAR   87.52  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
 XTW  chir_01  CAW  CAL  CAK  CAT  both

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
 XTW  plan-1  CAM  0.020
 XTW  plan-1  NAX  0.020
 XTW  plan-1  CAJ  0.020
 XTW  plan-1  NAO  0.020
 XTW  plan-1  NAN  0.020
 XTW  plan-1  CAT  0.020
 XTW  plan-1  CAW  0.020
 XTW  plan-1  H11  0.020
 XTW  plan-2  CL   0.020
 XTW  plan-2  CAS  0.020
 XTW  plan-2  CAE  0.020
 XTW  plan-2  CAC  0.020
 XTW  plan-2  CAD  0.020
 XTW  plan-2  CAF  0.020
 XTW  plan-2  CAV  0.020
 XTW  plan-2  OAP  0.020
 XTW  plan-2  H1   0.020
 XTW  plan-2  H2   0.020
 XTW  plan-2  H3   0.020
 XTW  plan-2  H4   0.020
 XTW  plan-3  OAP  0.020
 XTW  plan-3  CAU  0.020
 XTW  plan-3  CAQ  0.020
 XTW  plan-3  CAI  0.020
 XTW  plan-3  OAA  0.020
 XTW  plan-3  CAH  0.020
 XTW  plan-3  CAG  0.020
 XTW  plan-3  CAR  0.020
 XTW  plan-3  CAM  0.020
 XTW  plan-3  H5   0.020
 XTW  plan-3  H7   0.020
 XTW  plan-3  H8   0.020

