# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:41:04 2021
#   Inital geometry file: a 125 line input string
#   Ligand name: [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5
#
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
 UWP  UWP  '[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile'  ligand  50  32  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UWP
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
 UWP  N3   N  N     0  -0.360   -3.3522   0.3799  11.3089
 UWP  C4   C  CR15  0  -0.065   -5.5185  -3.9963  11.0480
 UWP  N2   N  N     0  -0.279   -5.5510  -5.0311  10.2313
 UWP  C7   C  CR56  0   0.515   -4.0602   0.7084  12.4402
 UWP  C6   C  CR16  0  -0.036   -3.5118  -0.8061  10.6637
 UWP  C9   C  CR15  0  -0.031   -2.7156   2.3214  11.7980
 UWP  C13  C  CR15  0   0.023   -5.6127   0.8789  15.1288
 UWP  C8   C  CR15  0  -0.592   -3.6529   1.9952  12.7727
 UWP  N5   N  N     0  -0.435   -5.1292  -1.4101  12.3004
 UWP  C18  C  CT    0   0.990   -9.5307   4.7800  16.7935
 UWP  C16  C  C     0  -0.262   -6.3934   2.7647  17.3246
 UWP  C19  C  CH2   0  -0.536   -6.3685   0.3829  18.4272
 UWP  N1   N  NR5   0  -0.266   -4.7664  -4.7010   9.2098
 UWP  C2   C  CR15  0   0.006   -4.2282  -3.4813   9.3484
 UWP  C3   C  CR5   0  -0.180   -4.6924  -2.9718  10.5472
 UWP  C5   C  CR6   0   0.128   -4.4218  -1.6846  11.1714
 UWP  N4   N  N     0  -0.292   -2.5360   1.3424  10.9146
 UWP  C10  C  CR6   0   0.131   -4.9662  -0.2774  12.9273
 UWP  C11  C  CR5   0  -0.194   -5.7564  -0.0611  14.1266
 UWP  C12  C  CR15  0  -0.031   -6.8726  -0.8239  14.5342
 UWP  N6   N  N     0  -0.266   -7.3644  -0.3831  15.6679
 UWP  N7   N  NR5   0  -0.309   -6.5961   0.6527  16.0138
 UWP  C14  C  C     0   0.055   -6.8325   1.2918  17.2937
 UWP  C15  C  C     0  -0.247   -8.2630   1.8449  17.3990
 UWP  N8   N  N     0  -0.427   -7.7546   3.1449  16.9531
 UWP  C17  C  CH2   0  -0.477   -8.2851   4.3491  17.5265
 UWP  F1   F  F     0  -0.312  -10.4855   3.8358  16.8283
 UWP  F2   F  F     0  -0.310  -10.0582   5.8879  17.3321
 UWP  F3   F  F     0  -0.308   -9.2979   5.0407  15.5019
 UWP  N9   N  NS    0  -0.258   -3.8132  -0.0831  18.2468
 UWP  H5   H  HCR5  0   0.260   -6.0810  -4.0026  11.9688
 UWP  H6   H  HCR6  0   0.308   -2.9047  -0.9648   9.7857
 UWP  H8   H  HCR5  0   0.279   -2.1593   3.2404  11.6977
 UWP  H10  H  HCR5  0   0.302   -4.8801   1.6534  15.2740
 UWP  H7   H  HCR5  0   0.270   -3.9880   2.6174  13.5833
 UWP  H14  H  H     0   0.253   -6.1200   3.0504  18.3470
 UWP  H13  H  H     0   0.265   -5.6063   3.1081  16.6520
 UWP  H18  H  HCH2  0   0.327   -6.5765   0.8452  19.3924
 UWP  H17  H  HCH2  0   0.336   -6.9097  -0.5653  18.3981
 UWP  H3   H  HCH3  0   0.262   -4.0722  -6.5243   8.4608
 UWP  H1   H  HCH3  0   0.263   -5.5326  -5.8888   7.6770
 UWP  H2   H  HCH3  0   0.260   -3.9595  -5.1448   7.3573
 UWP  H4   H  HCR5  0   0.292   -3.5748  -3.0656   8.5978
 UWP  H9   H  HCR5  0   0.272   -7.3240  -1.6591  14.0220
 UWP  H12  H  H     0   0.265   -9.0196   1.3792  16.7691
 UWP  H11  H  H     0   0.241   -8.6090   1.8448  18.4401
 UWP  H16  H  HCH2  0   0.255   -8.5220   4.2550  18.5968
 UWP  H15  H  HCH2  0   0.294   -7.5446   5.1456  17.4271
 UWP  C1   C  CH3   0  -0.506   -4.5734  -5.6223   8.1150
 UWP  C20  C  CSP   0   0.128   -4.9427   0.1138  18.3367

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
 UWP  C1   N1   single    1.444  0.020  1.444
 UWP  N1   C2   aromatic  1.340  0.020  1.340
 UWP  N1   N2   aromatic  1.330  0.020  1.330
 UWP  C2   C3   aromatic  1.383  0.020  1.383
 UWP  N2   C4   aromatic  1.319  0.020  1.319
 UWP  C3   C4   aromatic  1.408  0.020  1.408
 UWP  C3   C5   single    1.456  0.020  1.456
 UWP  C6   C5   aromatic  1.363  0.020  1.363
 UWP  C6   N3   aromatic  1.360  0.020  1.360
 UWP  C5   N5   aromatic  1.360  0.020  1.360
 UWP  N4   N3   aromatic  1.322  0.020  1.322
 UWP  N4   C9   aromatic  1.331  0.020  1.331
 UWP  N3   C7   aromatic  1.374  0.020  1.374
 UWP  C9   C8   aromatic  1.391  0.020  1.391
 UWP  N5   C10  aromatic  1.305  0.020  1.305
 UWP  C7   C10  aromatic  1.425  0.020  1.425
 UWP  C7   C8   aromatic  1.390  0.020  1.390
 UWP  C10  C11  single    1.452  0.020  1.452
 UWP  C11  C12  aromatic  1.412  0.020  1.412
 UWP  C11  C13  aromatic  1.382  0.020  1.382
 UWP  C12  N6   aromatic  1.312  0.020  1.312
 UWP  C13  N7   aromatic  1.342  0.020  1.342
 UWP  N6   N7   aromatic  1.335  0.020  1.335
 UWP  N7   C14  single    1.450  0.020  1.450
 UWP  F3   C18  single    1.338  0.020  1.338
 UWP  F1   C18  single    1.343  0.020  1.343
 UWP  C16  C14  single    1.537  0.020  1.537
 UWP  C16  N8   single    1.461  0.020  1.461
 UWP  C14  C15  single    1.537  0.020  1.537
 UWP  C14  C19  single    1.525  0.020  1.525
 UWP  N8   C15  single    1.465  0.020  1.465
 UWP  N8   C17  single    1.435  0.020  1.435
 UWP  C18  C17  single    1.508  0.020  1.508
 UWP  C18  F2   single    1.340  0.020  1.340
 UWP  N9   C20  triple    1.150  0.020  1.150
 UWP  C20  C19  single    1.454  0.020  1.454
 UWP  C4   H5   single    0.930  0.020  1.080
 UWP  C6   H6   single    0.930  0.020  1.080
 UWP  C9   H8   single    0.930  0.020  1.080
 UWP  C13  H10  single    0.930  0.020  1.080
 UWP  C8   H7   single    0.930  0.020  1.080
 UWP  C16  H14  single    0.970  0.020  1.090
 UWP  C16  H13  single    0.970  0.020  1.090
 UWP  C19  H18  single    0.970  0.020  1.090
 UWP  C19  H17  single    0.970  0.020  1.090
 UWP  C1   H3   single    0.970  0.020  1.090
 UWP  C1   H1   single    0.970  0.020  1.090
 UWP  C1   H2   single    0.970  0.020  1.090
 UWP  C2   H4   single    0.930  0.020  1.080
 UWP  C12  H9   single    0.930  0.020  1.080
 UWP  C15  H12  single    0.970  0.020  1.090
 UWP  C15  H11  single    0.970  0.020  1.090
 UWP  C17  H16  single    0.970  0.020  1.090
 UWP  C17  H15  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
 UWP  N4   N3   C6   124.47  3.000
 UWP  N4   N3   C7   112.92  3.000
 UWP  C6   N3   C7   122.59  3.000
 UWP  H5   C4   C3   127.85  3.000
 UWP  H5   C4   N2   120.74  3.000
 UWP  C3   C4   N2   111.42  3.000
 UWP  N1   N2   C4   105.45  3.000
 UWP  C10  C7   C8   138.16  3.000
 UWP  C8   C7   N3   105.50  3.000
 UWP  C10  C7   N3   116.33  3.000
 UWP  H6   C6   C5   125.72  3.000
 UWP  H6   C6   N3   116.64  3.000
 UWP  C5   C6   N3   117.64  3.000
 UWP  H8   C9   N4   119.69  3.000
 UWP  H8   C9   C8   127.76  3.000
 UWP  N4   C9   C8   112.55  3.000
 UWP  H10  C13  N7   122.08  3.000
 UWP  H10  C13  C11  131.19  3.000
 UWP  N7   C13  C11  106.71  3.000
 UWP  H7   C8   C9   127.04  3.000
 UWP  H7   C8   C7   128.65  3.000
 UWP  C9   C8   C7   104.30  3.000
 UWP  C10  N5   C5   120.60  3.000
 UWP  F3   C18  F2   107.18  3.000
 UWP  F2   C18  F1   106.92  3.000
 UWP  F3   C18  F1   106.60  3.000
 UWP  F2   C18  C17  111.47  3.000
 UWP  F1   C18  C17  111.94  3.000
 UWP  F3   C18  C17  112.40  3.000
 UWP  H13  C16  H14  108.24  3.000
 UWP  H13  C16  N8   115.69  3.000
 UWP  H14  C16  N8   113.68  3.000
 UWP  H13  C16  C14  119.70  3.000
 UWP  H14  C16  C14  109.86  3.000
 UWP  N8   C16  C14   88.75  3.000
 UWP  H17  C19  H18  107.29  3.000
 UWP  H17  C19  C14  110.29  3.000
 UWP  H18  C19  C14  110.32  3.000
 UWP  H17  C19  C20  108.88  3.000
 UWP  H18  C19  C20  108.71  3.000
 UWP  C14  C19  C20  111.25  3.000
 UWP  C2   N1   C1   127.26  3.000
 UWP  C2   N1   N2   112.54  3.000
 UWP  C1   N1   N2   120.20  3.000
 UWP  H4   C2   C3   131.66  3.000
 UWP  H4   C2   N1   121.47  3.000
 UWP  C3   C2   N1   106.87  3.000
 UWP  C5   C3   C2   129.42  3.000
 UWP  C5   C3   C4   126.86  3.000
 UWP  C2   C3   C4   103.72  3.000
 UWP  C3   C5   N5   115.95  3.000
 UWP  N5   C5   C6   121.75  3.000
 UWP  C3   C5   C6   122.30  3.000
 UWP  C9   N4   N3   104.73  3.000
 UWP  C11  C10  N5   117.26  3.000
 UWP  C11  C10  C7   121.68  3.000
 UWP  N5   C10  C7   121.05  3.000
 UWP  C12  C11  C10  126.02  3.000
 UWP  C12  C11  C13  103.91  3.000
 UWP  C10  C11  C13  130.07  3.000
 UWP  H9   C12  N6   120.90  3.000
 UWP  H9   C12  C11  127.73  3.000
 UWP  N6   C12  C11  111.36  3.000
 UWP  N7   N6   C12  105.59  3.000
 UWP  C14  N7   N6   118.47  3.000
 UWP  C14  N7   C13  128.85  3.000
 UWP  N6   N7   C13  112.42  3.000
 UWP  C15  C14  N7   111.76  3.000
 UWP  C15  C14  C19  116.52  3.000
 UWP  N7   C14  C19  110.11  3.000
 UWP  C19  C14  C16  117.98  3.000
 UWP  C15  C14  C16   85.39  3.000
 UWP  N7   C14  C16  113.17  3.000
 UWP  H11  C15  H12  109.25  3.000
 UWP  H11  C15  N8   113.47  3.000
 UWP  H12  C15  N8   116.38  3.000
 UWP  H11  C15  C14  111.01  3.000
 UWP  H12  C15  C14  116.93  3.000
 UWP  N8   C15  C14   88.60  3.000
 UWP  C17  N8   C15  119.63  3.000
 UWP  C17  N8   C16  117.45  3.000
 UWP  C15  N8   C16   90.85  3.000
 UWP  H15  C17  H16  107.27  3.000
 UWP  H15  C17  N8   108.96  3.000
 UWP  H16  C17  N8   113.36  3.000
 UWP  H15  C17  C18  107.90  3.000
 UWP  H16  C17  C18  108.63  3.000
 UWP  N8   C17  C18  110.53  3.000
 UWP  H2   C1   H1   108.98  3.000
 UWP  H2   C1   H3   109.02  3.000
 UWP  H1   C1   H3   109.33  3.000
 UWP  H2   C1   N1   108.91  3.000
 UWP  H1   C1   N1   110.11  3.000
 UWP  H3   C1   N1   110.46  3.000
 UWP  N9   C20  C19  180.00  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
 UWP  CONST_01  C3   C5   C6   N3    180.00   0.0  0
 UWP  CONST_02  N5   C5   C6   N3      0.00   0.0  0
 UWP  CONST_03  C8   C9   N4   N3      0.00   0.0  0
 UWP  CONST_04  N5   C10  C7   N3      0.00   0.0  0
 UWP  CONST_05  C11  C10  C7   N3    180.00   0.0  0
 UWP  CONST_06  C9   C8   C7   N3      0.00   0.0  0
 UWP  CONST_07  C2   N1   N2   C4      0.00   0.0  0
 UWP  CONST_08  N1   C2   C3   C4      0.00   0.0  0
 UWP  CONST_09  C6   C5   C3   C4    180.00   0.0  0
 UWP  CONST_10  N5   C5   C3   C4      0.00   0.0  0
 UWP  CONST_11  C3   C2   N1   N2      0.00   0.0  0
 UWP  CONST_12  C2   C3   C4   N2      0.00   0.0  0
 UWP  CONST_13  C5   C3   C4   N2    180.00   0.0  0
 UWP  CONST_14  C5   C6   N3   C7      0.00   0.0  0
 UWP  CONST_15  C9   N4   N3   C7      0.00   0.0  0
 UWP  CONST_16  C5   N5   C10  C7      0.00   0.0  0
 UWP  CONST_17  C12  C11  C10  C7    180.00   0.0  0
 UWP  CONST_19  N4   C9   C8   C7      0.00   0.0  0
 UWP  CONST_20  C2   C3   C5   C6      0.00   0.0  0
 UWP  CONST_21  C10  N5   C5   C6      0.00   0.0  0
 UWP  CONST_22  C9   N4   N3   C6    180.00   0.0  0
 UWP  CONST_23  C10  C7   N3   C6      0.00   0.0  0
 UWP  CONST_24  C8   C7   N3   C6    180.00   0.0  0
 UWP  CONST_25  C10  C7   C8   C9    180.00   0.0  0
 UWP  CONST_26  N5   C10  C11  C13   180.00   0.0  0
 UWP  CONST_27  N6   C12  C11  C13     0.00   0.0  0
 UWP  CONST_28  C12  N6   N7   C13     0.00   0.0  0
 UWP  CONST_29  N4   N3   C7   C8      0.00   0.0  0
 UWP  CONST_30  N5   C10  C7   C8    180.00   0.0  0
 UWP  CONST_31  C11  C10  C7   C8      0.00   0.0  0
 UWP  CONST_32  C2   C3   C5   N5    180.00   0.0  0
 UWP  CONST_33  C12  C11  C10  N5      0.00   0.0  0
 UWP  CONST_34  C5   C3   C2   N1    180.00   0.0  0
 UWP  CONST_35  C3   C4   N2   N1      0.00   0.0  0
 UWP  CONST_36  C10  N5   C5   C3    180.00   0.0  0
 UWP  CONST_37  N4   N3   C6   C5    180.00   0.0  0
 UWP  CONST_38  C11  C10  N5   C5    180.00   0.0  0
 UWP  CONST_39  C10  C7   N3   N4    180.00   0.0  0
 UWP  CONST_40  N6   C12  C11  C10   180.00   0.0  0
 UWP  CONST_41  N7   C13  C11  C10   180.00   0.0  0
 UWP  CONST_42  N7   N6   C12  C11     0.00   0.0  0
 UWP  CONST_43  N6   N7   C13  C11     0.00   0.0  0
 UWP  CONST_44  N7   C13  C11  C12     0.00   0.0  0
 UWP  CONST_45  C14  N7   C13  C11   180.00   0.0  0
 UWP  CONST_46  C14  N7   N6   C12   180.00   0.0  0
 UWP  CONST_47  C1   N1   N2   C4    180.00   0.0  0
 UWP  CONST_48  C3   C2   N1   C1    180.00   0.0  0
 UWP  CONST_49  H8   C9   N4   N3    180.00   0.0  0
 UWP  CONST_50  H7   C8   C7   N3    180.00   0.0  0
 UWP  CONST_51  H4   C2   C3   C4    180.00   0.0  0
 UWP  CONST_52  H6   C6   N3   C7    180.00   0.0  0
 UWP  CONST_53  H9   C12  C11  C13   180.00   0.0  0
 UWP  CONST_54  H5   C4   N2   N1    180.00   0.0  0
 UWP  CONST_55  H10  C13  C11  C10     0.00   0.0  0
 UWP  Var_01    C14  C15  N8   C16   -19.44  30.0  1
 UWP  Var_02    C16  N8   C17  C18   165.77  30.0  1
 UWP  Var_03    H3   C1   N1   N2    -64.09  30.0  2
 UWP  Var_04    F3   C18  C17  N8    -60.97  30.0  2
 UWP  Var_05    H18  C19  C20  N9   -115.02  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
 UWP  chir_01  C14  C16  C15  N7  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
 UWP  plan-1  C4   0.020
 UWP  plan-1  N2   0.020
 UWP  plan-1  N1   0.020
 UWP  plan-1  C2   0.020
 UWP  plan-1  C3   0.020
 UWP  plan-1  C5   0.020
 UWP  plan-1  H5   0.020
 UWP  plan-1  H4   0.020
 UWP  plan-1  C1   0.020
 UWP  plan-2  C13  0.020
 UWP  plan-2  C10  0.020
 UWP  plan-2  C11  0.020
 UWP  plan-2  C12  0.020
 UWP  plan-2  N6   0.020
 UWP  plan-2  N7   0.020
 UWP  plan-2  C14  0.020
 UWP  plan-2  H10  0.020
 UWP  plan-2  H9   0.020
 UWP  plan-3  N3   0.020
 UWP  plan-3  C7   0.020
 UWP  plan-3  C6   0.020
 UWP  plan-3  C9   0.020
 UWP  plan-3  C8   0.020
 UWP  plan-3  N5   0.020
 UWP  plan-3  C3   0.020
 UWP  plan-3  C5   0.020
 UWP  plan-3  N4   0.020
 UWP  plan-3  C10  0.020
 UWP  plan-3  C11  0.020
 UWP  plan-3  H6   0.020
 UWP  plan-3  H8   0.020
 UWP  plan-3  H7   0.020

