# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:56:59 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: (1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)c1cnn(c1)C2CCCC2
#
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
 UWG  UWG  (1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol  ligand  29  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UWG
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
 UWG  N1   N  NR5   0  -0.274  -19.8205  12.5846  26.1995
 UWG  C4   C  CR15  0   0.025  -20.8908  13.3144  26.5695
 UWG  C5   C  CH1   0  -0.108  -18.4287  13.0000  26.0816
 UWG  C6   C  CH2   0  -0.434  -18.1079  13.4766  24.6640
 UWG  C7   C  CH2   0  -0.458  -18.6402  14.9095  24.6244
 UWG  C8   C  CH2   0  -0.461  -18.4086  15.4594  26.0468
 UWG  N    N  N     0  -0.291  -20.1631  11.3582  25.8200
 UWG  C    C  CH3   0  -0.687  -23.8207  12.2738  28.1316
 UWG  O    O  OH1   0  -0.672  -24.2254  12.3140  25.7350
 UWG  C1   C  CH1   0  -0.037  -23.4175  12.8365  26.7730
 UWG  C2   C  CR5   0  -0.158  -21.9992  12.5085  26.4393
 UWG  C3   C  CR15  0  -0.073  -21.4749  11.2934  25.9655
 UWG  C9   C  CH2   0  -0.491  -18.1161  14.2294  26.9347
 UWG  H1   H  HCR5  0   0.292  -20.8058  14.3384  26.8966
 UWG  H2   H  HCH1  0   0.271  -17.8303  12.1370  26.3728
 UWG  H3   H  HCH2  0   0.247  -18.5275  12.8273  23.8947
 UWG  H4   H  HCH2  0   0.238  -17.0218  13.4695  24.5427
 UWG  H5   H  HCH2  0   0.243  -18.1470  15.5100  23.8599
 UWG  H6   H  HCH2  0   0.231  -19.7050  14.9063  24.3821
 UWG  H7   H  HCH2  0   0.242  -17.5641  16.1480  26.0683
 UWG  H8   H  HCH2  0   0.237  -19.2729  16.0210  26.4042
 UWG  H10  H  HCH3  0   0.231  -24.8625  12.5114  28.3605
 UWG  H11  H  HCH3  0   0.227  -23.7023  11.1894  28.1594
 UWG  H12  H  HOH1  0   0.450  -25.1466  12.4448  25.9815
 UWG  H13  H  HCH1  0   0.209  -23.5151  13.9305  26.8220
 UWG  H14  H  HCR5  0   0.254  -22.0017  10.3811  25.7285
 UWG  H15  H  HCH2  0   0.264  -17.0550  14.1909  27.1831
 UWG  H16  H  HCH2  0   0.254  -18.6548  14.2353  27.8832
 UWG  H9   H  HCH3  0   0.231  -23.2046  12.7030  28.9220

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
 UWG  C7  C6   single    1.529  0.020  1.529
 UWG  C7  C8   single    1.542  0.020  1.542
 UWG  C6  C5   single    1.530  0.020  1.530
 UWG  N   C3   aromatic  1.321  0.020  1.321
 UWG  N   N1   aromatic  1.329  0.020  1.329
 UWG  C3  C2   aromatic  1.406  0.020  1.406
 UWG  O   C1   single    1.415  0.020  1.415
 UWG  C8  C9   single    1.545  0.020  1.545
 UWG  C5  N1   single    1.457  0.020  1.457
 UWG  C5  C9   single    1.529  0.020  1.529
 UWG  N1  C4   aromatic  1.347  0.020  1.347
 UWG  C2  C1   single    1.493  0.020  1.493
 UWG  C2  C4   aromatic  1.377  0.020  1.377
 UWG  C1  C    single    1.525  0.020  1.525
 UWG  C4  H1   single    0.930  0.020  1.080
 UWG  C5  H2   single    0.970  0.020  1.090
 UWG  C6  H3   single    0.970  0.020  1.090
 UWG  C6  H4   single    0.970  0.020  1.090
 UWG  C7  H5   single    0.970  0.020  1.090
 UWG  C7  H6   single    0.970  0.020  1.090
 UWG  C8  H7   single    0.970  0.020  1.090
 UWG  C8  H8   single    0.970  0.020  1.090
 UWG  C   H9   single    0.970  0.020  1.090
 UWG  C   H10  single    0.970  0.020  1.090
 UWG  C   H11  single    0.970  0.020  1.090
 UWG  O   H12  single    0.850  0.020  0.980
 UWG  C1  H13  single    0.970  0.020  1.090
 UWG  C3  H14  single    0.930  0.020  1.080
 UWG  C9  H15  single    0.970  0.020  1.090
 UWG  C9  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
 UWG  N    N1  C5   119.09  3.000
 UWG  C5   N1  C4   128.80  3.000
 UWG  N    N1  C4   111.94  3.000
 UWG  H1   C4  C2   130.40  3.000
 UWG  H1   C4  N1   122.35  3.000
 UWG  C2   C4  N1   107.25  3.000
 UWG  H2   C5  C9   112.06  3.000
 UWG  H2   C5  C6   112.28  3.000
 UWG  C9   C5  C6   102.93  3.000
 UWG  H2   C5  N1   106.09  3.000
 UWG  C9   C5  N1   112.29  3.000
 UWG  C6   C5  N1   111.35  3.000
 UWG  H4   C6  H3   107.47  3.000
 UWG  H4   C6  C7   110.43  3.000
 UWG  H3   C6  C7   113.94  3.000
 UWG  H4   C6  C5   108.01  3.000
 UWG  H3   C6  C5   112.80  3.000
 UWG  C7   C6  C5   104.06  3.000
 UWG  H6   C7  H5   106.69  3.000
 UWG  H6   C7  C8   110.61  3.000
 UWG  H5   C7  C8   112.48  3.000
 UWG  H6   C7  C6   110.03  3.000
 UWG  H5   C7  C6   112.14  3.000
 UWG  C8   C7  C6   104.95  3.000
 UWG  H8   C8  H7   106.38  3.000
 UWG  H8   C8  C9   111.81  3.000
 UWG  H7   C8  C9   110.18  3.000
 UWG  H8   C8  C7   111.51  3.000
 UWG  H7   C8  C7   111.09  3.000
 UWG  C9   C8  C7   105.94  3.000
 UWG  C3   N   N1   105.65  3.000
 UWG  H11  C   H10  108.31  3.000
 UWG  H11  C   H9   108.15  3.000
 UWG  H10  C   H9   107.54  3.000
 UWG  H11  C   C1   111.15  3.000
 UWG  H10  C   C1   111.00  3.000
 UWG  H9   C   C1   110.57  3.000
 UWG  H12  O   C1   107.96  3.000
 UWG  H13  C1  C2   108.23  3.000
 UWG  H13  C1  O    110.44  3.000
 UWG  C2   C1  O    107.28  3.000
 UWG  H13  C1  C    107.70  3.000
 UWG  C2   C1  C    111.66  3.000
 UWG  O    C1  C    111.49  3.000
 UWG  C3   C2  C1   128.27  3.000
 UWG  C1   C2  C4   127.95  3.000
 UWG  C3   C2  C4   103.75  3.000
 UWG  H14  C3  C2   128.49  3.000
 UWG  H14  C3  N    120.10  3.000
 UWG  C2   C3  N    111.41  3.000
 UWG  H16  C9  H15  106.41  3.000
 UWG  H16  C9  C8   113.70  3.000
 UWG  H15  C9  C8   110.07  3.000
 UWG  H16  C9  C5   112.87  3.000
 UWG  H15  C9  C5   107.32  3.000
 UWG  C8   C9  C5   106.31  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
 UWG  CONST_01  C2   C3  N   N1    0.00   0.0  0
 UWG  CONST_02  C3   C2  C4  N1    0.00   0.0  0
 UWG  CONST_03  C3   N   N1  C4    0.00   0.0  0
 UWG  CONST_04  N    C3  C2  C4    0.00   0.0  0
 UWG  CONST_05  C2   C4  N1  N     0.00   0.0  0
 UWG  CONST_06  C3   N   N1  C5  180.00   0.0  0
 UWG  CONST_07  C2   C4  N1  C5  180.00   0.0  0
 UWG  CONST_08  C1   C2  C4  N1  180.00   0.0  0
 UWG  CONST_09  C1   C2  C3  N   180.00   0.0  0
 UWG  CONST_10  H14  C3  N   N1  180.00   0.0  0
 UWG  CONST_11  H1   C4  N1  C5    0.00   0.0  0
 UWG  Var_01    C8   C7  C6  C5   34.25  30.0  1
 UWG  Var_02    C7   C8  C9  C5   -9.90  30.0  1
 UWG  Var_03    C9   C8  C7  C6  -14.93  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
 UWG  chir_01  C5  C6  N1  C9  positiv
 UWG  chir_02  C1  O   C   C2  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
 UWG  plan-1  N1   0.020
 UWG  plan-1  C4   0.020
 UWG  plan-1  C5   0.020
 UWG  plan-1  N    0.020
 UWG  plan-1  C1   0.020
 UWG  plan-1  C2   0.020
 UWG  plan-1  C3   0.020
 UWG  plan-1  H1   0.020
 UWG  plan-1  H14  0.020

