# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:10:34 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: {4-[3-(aminomethyl)phenyl]piperidin-1-yl}{5-[(2-fluorophenyl)ethynyl]furan-2-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F
#
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
 P43  P43  {4-[3-(aminomethyl)phenyl]piperidin-1-yl}{5-[(2-fluorophenyl)ethynyl]furan-2-yl}methanone  ligand  53  30  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P43
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
 P43  C1    C  CSP   0   0.040  -3.3975  -0.9884   0.1452
 P43  C2    C  CR16  0  -0.223   3.6918   2.1313   2.0639
 P43  C3    C  CR16  0  -0.337   3.1962   0.9904   1.4554
 P43  C4    C  CR6   0   0.218   3.6450   0.6117   0.1875
 P43  C5    C  CR16  0  -0.377   4.5899   1.4099  -0.4448
 P43  C6    C  CR6   0   0.126   5.1062   2.5573   0.1583
 P43  C7    C  CR16  0  -0.336   4.6445   2.9130   1.4188
 P43  C8    C  CH2   0  -0.353   6.1508   3.3827  -0.5473
 P43  N9    N  NH2   0  -0.790   5.7198   3.7484  -1.8876
 P43  C10   C  CH1   0  -0.359   3.1213  -0.6330  -0.4834
 P43  C11   C  CH2   0  -0.413   3.3812  -1.8888   0.3542
 P43  C12   C  CH2   0  -0.316   2.8023  -3.1380  -0.2982
 P43  N13   N  NT    0  -0.455   1.3842  -2.9451  -0.5583
 P43  C14   C  CH2   0  -0.322   1.1278  -1.8176  -1.4424
 P43  C15   C  CH2   0  -0.407   1.6316  -0.5231  -0.8244
 P43  C16   C  C     0   0.489   0.4804  -3.8193  -0.0811
 P43  O17   O  O     0  -0.484   0.7783  -4.9031   0.4090
 P43  C18   C  CR5   0   0.200  -0.9587  -3.4736  -0.1240
 P43  O19   O  O     0  -0.419  -1.3793  -2.2006   0.0124
 P43  C20   C  CR5   0   0.219  -2.7304  -2.2160   0.0148
 P43  C21   C  CR15  0  -0.365  -3.1813  -3.4980  -0.1172
 P43  C22   C  CR15  0  -0.295  -2.0278  -4.3133  -0.1943
 P43  C23   C  CSP   0   0.186  -3.9711   0.0672   0.2632
 P43  C24   C  CR6   0  -0.307  -4.6623   1.2966   0.3975
 P43  C25   C  CR16  0  -0.273  -6.0548   1.3476   0.5267
 P43  C26   C  CR16  0  -0.263  -6.7029   2.5635   0.6547
 P43  C27   C  CR16  0  -0.234  -5.9730   3.7465   0.6578
 P43  C28   C  CR16  0  -0.411  -4.5904   3.7206   0.5308
 P43  C29   C  CR6   0   0.524  -3.9618   2.5009   0.4029
 P43  F30   F  F     0  -0.292  -2.6316   2.4545   0.2774
 P43  H2    H  HCR6  0   0.250   3.3353   2.4155   3.0459
 P43  H3    H  HCR6  0   0.245   2.4582   0.3905   1.9752
 P43  H7    H  HCR6  0   0.245   5.0281   3.8038   1.9028
 P43  H5    H  HCR6  0   0.237   4.9391   1.1361  -1.4344
 P43  H10   H  HCH1  0   0.243   3.6617  -0.7532  -1.4304
 P43  H81C  H  HCH2  0   0.214   6.4135   4.2403   0.0867
 P43  H82C  H  HCH2  0   0.236   7.0648   2.7895  -0.6429
 P43  H91N  H  HNH2  0   0.342   4.9617   4.4163  -1.8267
 P43  H92N  H  HNH2  0   0.351   6.4750   4.2244  -2.3642
 P43  H111  H  HCH2  0   0.247   4.4557  -2.0280   0.4924
 P43  H112  H  HCH2  0   0.232   2.9433  -1.7755   1.3499
 P43  H121  H  HCH2  0   0.241   3.3121  -3.3440  -1.2459
 P43  H122  H  HCH2  0   0.270   2.9426  -4.0040   0.3426
 P43  H141  H  HCH2  0   0.249   1.6660  -2.0105  -2.3774
 P43  H142  H  HCH2  0   0.275   0.0782  -1.7483  -1.7061
 P43  H151  H  HCH2  0   0.232   1.0490  -0.2976   0.0729
 P43  H152  H  HCH2  0   0.246   1.4706   0.2957  -1.5291
 P43  H22   H  HCR5  0   0.280  -1.9921  -5.3851  -0.2975
 P43  H21   H  HCR5  0   0.280  -4.2127  -3.8079  -0.1515
 P43  H25   H  HCR6  0   0.277  -6.6178   0.4242   0.5251
 P43  H26   H  HCR6  0   0.271  -7.7793   2.5892   0.7522
 P43  H27   H  HCR6  0   0.278  -6.4786   4.6970   0.7604
 P43  H28   H  HCR6  0   0.289  -4.0087   4.6329   0.5301

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
 P43  C1   C20   single    1.403  0.020  1.403
 P43  C1   C23   triple    1.207  0.020  1.207
 P43  C2   C3    aromatic  1.385  0.020  1.385
 P43  C2   C7    aromatic  1.391  0.020  1.391
 P43  C3   C4    aromatic  1.397  0.020  1.397
 P43  C4   C5    aromatic  1.389  0.020  1.389
 P43  C4   C10   single    1.508  0.020  1.508
 P43  C5   C6    aromatic  1.395  0.020  1.395
 P43  C6   C7    aromatic  1.389  0.020  1.389
 P43  C6   C8    single    1.507  0.020  1.507
 P43  C8   N9    single    1.455  0.020  1.455
 P43  C10  C11   single    1.532  0.020  1.532
 P43  C10  C15   single    1.532  0.020  1.532
 P43  C11  C12   single    1.524  0.020  1.524
 P43  C12  N13   single    1.455  0.020  1.455
 P43  N13  C14   single    1.456  0.020  1.456
 P43  N13  C16   single    1.345  0.020  1.345
 P43  C14  C15   single    1.520  0.020  1.520
 P43  C16  O17   double    1.226  0.020  1.226
 P43  C16  C18   single    1.481  0.020  1.481
 P43  C18  O19   aromatic  1.348  0.020  1.348
 P43  C18  C22   aromatic  1.361  0.020  1.361
 P43  O19  C20   aromatic  1.351  0.020  1.351
 P43  C20  C21   aromatic  1.365  0.020  1.365
 P43  C21  C22   aromatic  1.415  0.020  1.415
 P43  C23  C24   single    1.417  0.020  1.417
 P43  C24  C25   aromatic  1.399  0.020  1.399
 P43  C24  C29   aromatic  1.393  0.020  1.393
 P43  C25  C26   aromatic  1.384  0.020  1.384
 P43  C26  C27   aromatic  1.390  0.020  1.390
 P43  C27  C28   aromatic  1.389  0.020  1.389
 P43  C28  C29   aromatic  1.378  0.020  1.378
 P43  C29  F30   single    1.337  0.020  1.337
 P43  C2   H2    single    0.930  0.020  1.080
 P43  C3   H3    single    0.930  0.020  1.080
 P43  C7   H7    single    0.930  0.020  1.080
 P43  C5   H5    single    0.930  0.020  1.080
 P43  C10  H10   single    0.970  0.020  1.090
 P43  C8   H81C  single    0.970  0.020  1.090
 P43  C8   H82C  single    0.970  0.020  1.090
 P43  N9   H91N  single    0.890  0.020  1.040
 P43  N9   H92N  single    0.890  0.020  1.040
 P43  C11  H111  single    0.970  0.020  1.090
 P43  C11  H112  single    0.970  0.020  1.090
 P43  C12  H121  single    0.970  0.020  1.090
 P43  C12  H122  single    0.970  0.020  1.090
 P43  C14  H141  single    0.970  0.020  1.090
 P43  C14  H142  single    0.970  0.020  1.090
 P43  C15  H151  single    0.970  0.020  1.090
 P43  C15  H152  single    0.970  0.020  1.090
 P43  C22  H22   single    0.930  0.020  1.080
 P43  C21  H21   single    0.930  0.020  1.080
 P43  C25  H25   single    0.930  0.020  1.080
 P43  C26  H26   single    0.930  0.020  1.080
 P43  C27  H27   single    0.930  0.020  1.080
 P43  C28  H28   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
 P43  C23   C1   C20   180.00  3.000
 P43  H2    C2   C7    119.91  3.000
 P43  H2    C2   C3    119.80  3.000
 P43  C7    C2   C3    120.28  3.000
 P43  H3    C3   C4    120.26  3.000
 P43  H3    C3   C2    119.27  3.000
 P43  C4    C3   C2    120.47  3.000
 P43  C10   C4   C5    120.54  3.000
 P43  C10   C4   C3    121.05  3.000
 P43  C5    C4   C3    118.41  3.000
 P43  H5    C5   C6    118.87  3.000
 P43  H5    C5   C4    119.29  3.000
 P43  C6    C5   C4    121.84  3.000
 P43  C8    C6   C7    121.02  3.000
 P43  C8    C6   C5    120.30  3.000
 P43  C7    C6   C5    118.68  3.000
 P43  H7    C7   C6    119.88  3.000
 P43  H7    C7   C2    119.81  3.000
 P43  C6    C7   C2    120.32  3.000
 P43  H82C  C8   H81C  105.91  3.000
 P43  H82C  C8   N9    107.66  3.000
 P43  H81C  C8   N9    113.98  3.000
 P43  H82C  C8   C6    108.86  3.000
 P43  H81C  C8   C6    108.86  3.000
 P43  N9    C8   C6    111.33  3.000
 P43  H92N  N9   H91N  106.08  3.000
 P43  H92N  N9   C8    109.34  3.000
 P43  H91N  N9   C8    109.42  3.000
 P43  H10   C10  C15   107.14  3.000
 P43  H10   C10  C11   107.38  3.000
 P43  C15   C10  C11   110.21  3.000
 P43  H10   C10  C4    107.66  3.000
 P43  C15   C10  C4    112.18  3.000
 P43  C11   C10  C4    112.00  3.000
 P43  H112  C11  H111  106.97  3.000
 P43  H112  C11  C12   108.82  3.000
 P43  H111  C11  C12   108.88  3.000
 P43  H112  C11  C10   110.18  3.000
 P43  H111  C11  C10   109.91  3.000
 P43  C12   C11  C10   111.94  3.000
 P43  H122  C12  H121  107.47  3.000
 P43  H122  C12  N13   109.70  3.000
 P43  H121  C12  N13   108.90  3.000
 P43  H122  C12  C11   110.61  3.000
 P43  H121  C12  C11   110.35  3.000
 P43  N13   C12  C11   109.77  3.000
 P43  C16   N13  C14   126.92  3.000
 P43  C16   N13  C12   120.36  3.000
 P43  C14   N13  C12   112.52  3.000
 P43  H142  C14  H141  106.20  3.000
 P43  H142  C14  C15   111.42  3.000
 P43  H141  C14  C15   109.51  3.000
 P43  H142  C14  N13   111.57  3.000
 P43  H141  C14  N13   107.18  3.000
 P43  C15   C14  N13   110.75  3.000
 P43  H152  C15  H151  107.24  3.000
 P43  H152  C15  C14   109.10  3.000
 P43  H151  C15  C14   109.43  3.000
 P43  H152  C15  C10   109.92  3.000
 P43  H151  C15  C10   110.50  3.000
 P43  C14   C15  C10   110.58  3.000
 P43  C18   C16  O17   117.00  3.000
 P43  C18   C16  N13   119.41  3.000
 P43  O17   C16  N13   123.58  3.000
 P43  C22   C18  O19   110.05  3.000
 P43  C22   C18  C16   128.37  3.000
 P43  O19   C18  C16   121.40  3.000
 P43  C20   O19  C18   107.55  3.000
 P43  C21   C20  O19   109.92  3.000
 P43  C21   C20  C1    132.33  3.000
 P43  O19   C20  C1    117.74  3.000
 P43  H21   C21  C22   127.81  3.000
 P43  H21   C21  C20   126.10  3.000
 P43  C22   C21  C20   106.09  3.000
 P43  H22   C22  C21   127.26  3.000
 P43  H22   C22  C18   126.35  3.000
 P43  C21   C22  C18   106.39  3.000
 P43  C24   C23  C1    180.00  3.000
 P43  C29   C24  C25   117.93  3.000
 P43  C29   C24  C23   120.34  3.000
 P43  C25   C24  C23   121.73  3.000
 P43  H25   C25  C26   120.43  3.000
 P43  H25   C25  C24   119.13  3.000
 P43  C26   C25  C24   120.44  3.000
 P43  H26   C26  C27   120.16  3.000
 P43  H26   C26  C25   119.70  3.000
 P43  C27   C26  C25   120.14  3.000
 P43  H27   C27  C28   119.38  3.000
 P43  H27   C27  C26   120.18  3.000
 P43  C28   C27  C26   120.44  3.000
 P43  H28   C28  C29   120.06  3.000
 P43  H28   C28  C27   121.30  3.000
 P43  C29   C28  C27   118.63  3.000
 P43  F30   C29  C28   119.56  3.000
 P43  F30   C29  C24   118.03  3.000
 P43  C28   C29  C24   122.41  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
 P43  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 P43  CONST_02  C5    C6   C7   C2     0.00   0.0  0
 P43  CONST_03  C6    C7   C2   C3     0.00   0.0  0
 P43  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 P43  CONST_05  C7    C2   C3   C4     0.00   0.0  0
 P43  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 P43  CONST_07  C21   C20  O19  C18    0.00   0.0  0
 P43  CONST_08  C20   C21  C22  C18    0.00   0.0  0
 P43  CONST_09  C21   C22  C18  O19    0.00   0.0  0
 P43  CONST_10  C22   C21  C20  O19    0.00   0.0  0
 P43  CONST_11  C22   C18  O19  C20    0.00   0.0  0
 P43  CONST_12  C27   C26  C25  C24    0.00   0.0  0
 P43  CONST_13  C27   C28  C29  C24    0.00   0.0  0
 P43  CONST_14  C28   C29  C24  C25    0.00   0.0  0
 P43  CONST_15  C28   C27  C26  C25    0.00   0.0  0
 P43  CONST_16  C29   C24  C25  C26    0.00   0.0  0
 P43  CONST_17  C29   C28  C27  C26    0.00   0.0  0
 P43  CONST_18  C10   C4   C3   C2   180.00   0.0  0
 P43  CONST_19  C10   C4   C5   C6   180.00   0.0  0
 P43  CONST_20  C18   O19  C20  C1   180.00   0.0  0
 P43  CONST_21  C22   C21  C20  C1   180.00   0.0  0
 P43  CONST_22  C8    C6   C7   C2   180.00   0.0  0
 P43  CONST_23  C8    C6   C5   C4   180.00   0.0  0
 P43  CONST_24  C20   O19  C18  C16  180.00   0.0  0
 P43  CONST_25  C21   C22  C18  C16  180.00   0.0  0
 P43  CONST_26  C26   C25  C24  C23  180.00   0.0  0
 P43  CONST_27  C28   C29  C24  C23  180.00   0.0  0
 P43  CONST_28  F30   C29  C24  C25  180.00   0.0  0
 P43  CONST_29  F30   C29  C28  C27  180.00   0.0  0
 P43  CONST_30  C18   C16  N13  C12  180.00   0.0  0
 P43  CONST_32  H7    C7   C2   C3   180.00   0.0  0
 P43  CONST_33  H5    C5   C4   C3   180.00   0.0  0
 P43  CONST_34  H2    C2   C3   C4   180.00   0.0  0
 P43  CONST_35  H3    C3   C4   C5   180.00   0.0  0
 P43  CONST_36  H21   C21  C22  C18  180.00   0.0  0
 P43  CONST_37  H22   C22  C18  O19  180.00   0.0  0
 P43  CONST_38  H26   C26  C25  C24  180.00   0.0  0
 P43  CONST_39  H28   C28  C29  C24  180.00   0.0  0
 P43  CONST_40  H27   C27  C26  C25  180.00   0.0  0
 P43  CONST_41  H25   C25  C26  C27  180.00   0.0  0
 P43  CONST_42  O17   C16  N13  C12    0.00   0.0  0
 P43  Var_01    N13   C12  C11  C10  -55.19  30.0  1
 P43  Var_02    N13   C14  C15  C10   56.24  30.0  1
 P43  Var_03    C14   N13  C12  C11   59.77  30.0  1
 P43  Var_04    C15   C14  N13  C12  -61.02  30.0  1
 P43  Var_05    O19   C18  C16  N13  -32.91  30.0  2
 P43  Var_06    N9    C8   C6   C5    52.94  30.0  2
 P43  Var_07    H91N  N9   C8   C6    69.55  30.0  3

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
 P43  chir_01  C10  C4  C11  C15  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
 P43  plan-1  C1   0.020
 P43  plan-1  C16  0.020
 P43  plan-1  C18  0.020
 P43  plan-1  O19  0.020
 P43  plan-1  C20  0.020
 P43  plan-1  C21  0.020
 P43  plan-1  C22  0.020
 P43  plan-1  C23  0.020
 P43  plan-1  H22  0.020
 P43  plan-1  H21  0.020
 P43  plan-2  C2   0.020
 P43  plan-2  C3   0.020
 P43  plan-2  C4   0.020
 P43  plan-2  C5   0.020
 P43  plan-2  C6   0.020
 P43  plan-2  C7   0.020
 P43  plan-2  C8   0.020
 P43  plan-2  C10  0.020
 P43  plan-2  H2   0.020
 P43  plan-2  H3   0.020
 P43  plan-2  H7   0.020
 P43  plan-2  H5   0.020
 P43  plan-3  C1   0.020
 P43  plan-3  C23  0.020
 P43  plan-3  C24  0.020
 P43  plan-3  C25  0.020
 P43  plan-3  C26  0.020
 P43  plan-3  C27  0.020
 P43  plan-3  C28  0.020
 P43  plan-3  C29  0.020
 P43  plan-3  F30  0.020
 P43  plan-3  H25  0.020
 P43  plan-3  H26  0.020
 P43  plan-3  H27  0.020
 P43  plan-3  H28  0.020
 P43  plan-4  C12  0.020
 P43  plan-4  N13  0.020
 P43  plan-4  C14  0.020
 P43  plan-4  C16  0.020
 P43  plan-4  O17  0.020
 P43  plan-4  C18  0.020

