# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:17:32 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-[(1S)-1-(2-fluorophenyl)ethyl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N1CCNCC1)c2ccccc2F
#
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
 WMG  WMG  1-[(1S)-1-(2-fluorophenyl)ethyl]piperazine  ligand  32  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WMG
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
 WMG  C10  C  CR16  0  -0.260  -28.7927   -6.8626  -21.5320
 WMG  C13  C  CR16  0  -0.406  -26.3100   -7.8795  -20.8408
 WMG  C01  C  CH3   0  -0.687  -30.4653   -9.6266  -21.2108
 WMG  C02  C  CH1   0  -0.080  -30.0059   -8.6142  -20.1603
 WMG  C04  C  CH2   0  -0.280  -30.6072   -6.7571  -18.7598
 WMG  C05  C  CH2   0  -0.297  -31.5840   -5.6128  -18.5676
 WMG  C07  C  CH2   0  -0.295  -33.3259   -6.9671  -19.4523
 WMG  C08  C  CH2   0  -0.282  -32.3465   -8.1117  -19.6496
 WMG  C09  C  CR6   0  -0.121  -28.7384   -7.9550  -20.6683
 WMG  C11  C  CR16  0  -0.257  -27.6411   -6.2803  -22.0401
 WMG  C12  C  CR16  0  -0.254  -26.3959   -6.7879  -21.6918
 WMG  C14  C  CR6   0   0.512  -27.4777   -8.4371  -20.3537
 WMG  F15  F  F     0  -0.316  -27.3724   -9.5033  -19.5363
 WMG  N03  N  NT    0  -0.424  -31.0079   -7.5933  -19.8811
 WMG  N06  N  NH1   0  -0.598  -32.9122   -6.1458  -18.3317
 WMG  H1   H  HCR6  0   0.257  -29.7648   -6.4601  -21.7861
 WMG  H2   H  HCR6  0   0.275  -25.3519   -8.2966  -20.5586
 WMG  H4   H  HCH3  0   0.231  -30.8036   -9.1193  -22.1161
 WMG  H5   H  HCH3  0   0.248  -29.6351  -10.2793  -21.4797
 WMG  H6   H  HCH1  0   0.215  -29.7741   -9.1764  -19.2413
 WMG  H7   H  HCH2  0   0.193  -30.5418   -7.3442  -17.8270
 WMG  H8   H  HCH2  0   0.241  -29.6151   -6.3441  -18.9477
 WMG  H9   H  HCH2  0   0.230  -31.2734   -5.0146  -17.7089
 WMG  H10  H  HCH2  0   0.190  -31.5362   -4.9647  -19.4569
 WMG  H11  H  HCH2  0   0.190  -33.3877   -6.4002  -20.3951
 WMG  H12  H  HCH2  0   0.231  -34.3176   -7.3794  -19.2550
 WMG  H13  H  HCH2  0   0.244  -32.6786   -8.6894  -20.5114
 WMG  H14  H  HCH2  0   0.187  -32.3819   -8.7788  -18.7709
 WMG  H15  H  HCR6  0   0.256  -27.7152   -5.4297  -22.7045
 WMG  H16  H  HCR6  0   0.264  -25.4911   -6.3377  -22.0781
 WMG  H18  H  HNH1  0   0.352  -33.5691   -5.3874  -18.2031
 WMG  H3   H  HCH3  0   0.242  -31.2697  -10.2635  -20.8454

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
 WMG  C11  C10  aromatic  1.387  0.020  1.387
 WMG  C11  C12  aromatic  1.389  0.020  1.389
 WMG  C10  C09  aromatic  1.394  0.020  1.394
 WMG  C12  C13  aromatic  1.387  0.020  1.387
 WMG  C01  C02  single    1.530  0.020  1.530
 WMG  C09  C02  single    1.516  0.020  1.516
 WMG  C09  C14  aromatic  1.386  0.020  1.386
 WMG  C13  C14  aromatic  1.383  0.020  1.383
 WMG  C02  N03  single    1.457  0.020  1.457
 WMG  C14  F15  single    1.348  0.020  1.348
 WMG  N03  C08  single    1.454  0.020  1.454
 WMG  N03  C04  single    1.455  0.020  1.455
 WMG  C08  C07  single    1.519  0.020  1.519
 WMG  C07  N06  single    1.450  0.020  1.450
 WMG  C04  C05  single    1.517  0.020  1.517
 WMG  C05  N06  single    1.450  0.020  1.450
 WMG  C10  H1   single    0.930  0.020  1.080
 WMG  C13  H2   single    0.930  0.020  1.080
 WMG  C01  H3   single    0.970  0.020  1.090
 WMG  C01  H4   single    0.970  0.020  1.090
 WMG  C01  H5   single    0.970  0.020  1.090
 WMG  C02  H6   single    0.970  0.020  1.090
 WMG  C04  H7   single    0.970  0.020  1.090
 WMG  C04  H8   single    0.970  0.020  1.090
 WMG  C05  H9   single    0.970  0.020  1.090
 WMG  C05  H10  single    0.970  0.020  1.090
 WMG  C07  H11  single    0.970  0.020  1.090
 WMG  C07  H12  single    0.970  0.020  1.090
 WMG  C08  H13  single    0.970  0.020  1.090
 WMG  C08  H14  single    0.970  0.020  1.090
 WMG  C11  H15  single    0.930  0.020  1.080
 WMG  C12  H16  single    0.930  0.020  1.080
 WMG  N06  H18  single    0.890  0.020  1.040

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
 WMG  H1   C10  C11  120.24  3.000
 WMG  H1   C10  C09  118.16  3.000
 WMG  C11  C10  C09  121.59  3.000
 WMG  H2   C13  C14  120.02  3.000
 WMG  H2   C13  C12  121.21  3.000
 WMG  C14  C13  C12  118.77  3.000
 WMG  H5   C01  H4   108.05  3.000
 WMG  H5   C01  H3   107.17  3.000
 WMG  H4   C01  H3   108.73  3.000
 WMG  H5   C01  C02  109.70  3.000
 WMG  H4   C01  C02  110.80  3.000
 WMG  H3   C01  C02  112.24  3.000
 WMG  H6   C02  N03  110.01  3.000
 WMG  H6   C02  C09  108.99  3.000
 WMG  N03  C02  C09  109.53  3.000
 WMG  H6   C02  C01  107.36  3.000
 WMG  N03  C02  C01  112.87  3.000
 WMG  C09  C02  C01  107.98  3.000
 WMG  H8   C04  H7   107.04  3.000
 WMG  H8   C04  N03  109.59  3.000
 WMG  H7   C04  N03  111.21  3.000
 WMG  H8   C04  C05  108.78  3.000
 WMG  H7   C04  C05  109.40  3.000
 WMG  N03  C04  C05  110.72  3.000
 WMG  H10  C05  H9   107.48  3.000
 WMG  H10  C05  N06  112.79  3.000
 WMG  H9   C05  N06  109.51  3.000
 WMG  H10  C05  C04  108.28  3.000
 WMG  H9   C05  C04  109.26  3.000
 WMG  N06  C05  C04  109.45  3.000
 WMG  H12  C07  H11  107.33  3.000
 WMG  H12  C07  N06  109.48  3.000
 WMG  H11  C07  N06  112.71  3.000
 WMG  H12  C07  C08  108.93  3.000
 WMG  H11  C07  C08  108.22  3.000
 WMG  N06  C07  C08  110.07  3.000
 WMG  H14  C08  H13  107.43  3.000
 WMG  H14  C08  N03  111.82  3.000
 WMG  H13  C08  N03  110.10  3.000
 WMG  H14  C08  C07  109.34  3.000
 WMG  H13  C08  C07  107.80  3.000
 WMG  N03  C08  C07  110.22  3.000
 WMG  C14  C09  C02  122.21  3.000
 WMG  C14  C09  C10  116.67  3.000
 WMG  C02  C09  C10  121.05  3.000
 WMG  H15  C11  C12  120.18  3.000
 WMG  H15  C11  C10  119.88  3.000
 WMG  C12  C11  C10  119.94  3.000
 WMG  H16  C12  C11  120.54  3.000
 WMG  H16  C12  C13  119.66  3.000
 WMG  C11  C12  C13  119.80  3.000
 WMG  F15  C14  C09  118.95  3.000
 WMG  F15  C14  C13  117.82  3.000
 WMG  C09  C14  C13  123.23  3.000
 WMG  C08  N03  C04  109.61  3.000
 WMG  C04  N03  C02  111.15  3.000
 WMG  C08  N03  C02  114.44  3.000
 WMG  H18  N06  C07  109.73  3.000
 WMG  H18  N06  C05  109.86  3.000
 WMG  C07  N06  C05  110.11  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
 WMG  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 WMG  CONST_02  C13  C14  C09  C10    0.00   0.0  0
 WMG  CONST_03  C12  C11  C10  C09    0.00   0.0  0
 WMG  CONST_04  C12  C13  C14  C09    0.00   0.0  0
 WMG  CONST_05  C14  C09  C10  C11    0.00   0.0  0
 WMG  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 WMG  CONST_07  F15  C14  C09  C10  180.00   0.0  0
 WMG  CONST_08  C02  C09  C14  C13  180.00   0.0  0
 WMG  CONST_09  C11  C10  C09  C02  180.00   0.0  0
 WMG  CONST_10  F15  C14  C13  C12  180.00   0.0  0
 WMG  CONST_11  H16  C12  C11  C10  180.00   0.0  0
 WMG  CONST_12  H15  C11  C12  C13  180.00   0.0  0
 WMG  CONST_13  H2   C13  C14  C09  180.00   0.0  0
 WMG  CONST_14  H1   C10  C11  C12  180.00   0.0  0
 WMG  Var_01    C07  C08  N03  C04   57.76  30.0  1
 WMG  Var_02    C07  N06  C05  C04  -59.00  30.0  1
 WMG  Var_03    C08  N03  C04  C05  -58.30  30.0  1
 WMG  Var_04    C08  C07  N06  C05   59.13  30.0  1
 WMG  Var_05    N06  C07  C08  N03  -58.52  30.0  1
 WMG  Var_06    N06  C05  C04  N03   58.87  30.0  1

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
 WMG  chir_01  C02  C01  C09  N03  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
 WMG  plan-1  C10  0.020
 WMG  plan-1  C13  0.020
 WMG  plan-1  C02  0.020
 WMG  plan-1  C09  0.020
 WMG  plan-1  C11  0.020
 WMG  plan-1  C12  0.020
 WMG  plan-1  C14  0.020
 WMG  plan-1  F15  0.020
 WMG  plan-1  H1   0.020
 WMG  plan-1  H2   0.020
 WMG  plan-1  H15  0.020
 WMG  plan-1  H16  0.020

