# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:36:50 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
#
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
 731  731  '[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone'  ligand  47  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_731
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
 731  O14  O  O     0  -0.488  -0.2732  -2.7965   0.1005
 731  C15  C  CH2   0  -0.331  -1.8988   0.1282   1.4351
 731  C16  C  CH2   0  -0.324  -2.7424  -2.0897   1.0867
 731  C17  C  CH2   0  -0.293  -2.8861   0.6544   0.4069
 731  C18  C  CH2   0  -0.307  -3.7301  -1.5751   0.0529
 731  C19  C  CR6   0   0.366  -5.1869   0.3423  -0.3225
 731  C20  C  CH3   0  -0.760   4.1698   2.8522   0.5293
 731  C22  C  CR16  0  -0.328  -5.6473   1.6238   0.0167
 731  C23  C  CR16  0  -0.358  -5.9077  -0.3711  -1.2874
 731  C24  C  CR16  0  -0.243  -7.0438   0.1724  -1.8752
 731  C25  C  CR16  0  -0.244  -6.7717   2.1611  -0.5848
 731  C26  C  CR16  0  -0.287  -7.4854   1.4413  -1.5369
 731  C1   C  CR5   0   0.104   0.8304  -0.8619   0.7579
 731  C12  C  CR5   0   0.066   6.3769   0.4789  -1.0372
 731  C2   C  CR5   0  -0.343   4.1447   0.3730  -0.0789
 731  C3   C  CR5   0   0.411   2.8371  -0.0311   0.3917
 731  C4   C  CR15  0  -0.503   1.9048  -0.8923  -0.1466
 731  C7   C  CR5   0   0.348   4.7527   1.5972  -0.0297
 731  C8   C  C     0   0.528  -0.3896  -1.7013   0.6373
 731  N11  N  NT    0  -0.461  -1.5577  -1.2529   1.1422
 731  N13  N  NT    0  -0.520  -4.0676  -0.1914   0.3214
 731  N5   N  NR15  0  -0.488   2.2910   0.4237   1.5427
 731  N6   N  N     0  -0.391   6.0080   1.6283  -0.5706
 731  N9   N  N     0  -0.259   1.0887  -0.0612   1.7805
 731  S10  S  S2    0   0.235   5.1970  -0.7653  -0.8379
 731  H1   H  HCH2  0   0.283  -1.0183   0.7603   1.4363
 731  H2   H  HCH2  0   0.249  -2.3400   0.1761   2.4343
 731  H3   H  HCH2  0   0.254  -3.2127  -2.0800   2.0740
 731  H4   H  HCH2  0   0.273  -2.4681  -3.1147   0.8549
 731  H5   H  HCH2  0   0.264  -3.1555   1.6647   0.7031
 731  H6   H  HCH2  0   0.223  -2.3831   0.7237  -0.5693
 731  H7   H  HCH2  0   0.222  -3.3107  -1.7139  -0.9553
 731  H8   H  HCH2  0   0.260  -4.6299  -2.1882   0.1174
 731  H9   H  HCH3  0   0.261   4.4517   2.9927   1.5749
 731  H10  H  HCH3  0   0.264   4.5395   3.7143  -0.0235
 731  H11  H  HCH3  0   0.249   3.0820   2.8577   0.4725
 731  H12  H  HCH3  0   0.267   8.2251  -0.5886  -1.1926
 731  H13  H  HCH3  0   0.269   7.5429  -0.0935  -2.7364
 731  H14  H  HCH3  0   0.268   8.2909   1.1105  -1.6799
 731  H15  H  HCR6  0   0.260  -5.1374   2.2034   0.7753
 731  H16  H  HCR6  0   0.267  -5.5916  -1.3560  -1.6014
 731  H17  H  HCR6  0   0.253  -7.5771  -0.4091  -2.6167
 731  H18  H  HCR6  0   0.252  -7.0985   3.1521  -0.2959
 731  H19  H  HCR6  0   0.248  -8.3672   1.8624  -2.0011
 731  H20  H  HCR5  0   0.279   1.9775  -1.4416  -1.0703
 731  H21  H  HNR5  0   0.430   2.7257   1.0245   2.2270
 731  C21  C  CH3   0  -0.725   7.6818   0.2098  -1.6983

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
 731  C21  C12  single    1.487  0.020  1.487
 731  C12  N6   aromatic  1.294  0.020  1.294
 731  C12  S10  aromatic  1.726  0.020  1.726
 731  N6   C7   aromatic  1.367  0.020  1.367
 731  S10  C2   aromatic  1.726  0.020  1.726
 731  C7   C20  single    1.492  0.020  1.492
 731  C7   C2   aromatic  1.368  0.020  1.368
 731  C2   C3   single    1.447  0.020  1.447
 731  C3   C4   aromatic  1.379  0.020  1.379
 731  C3   N5   aromatic  1.353  0.020  1.353
 731  C4   C1   aromatic  1.405  0.020  1.405
 731  N5   N9   aromatic  1.318  0.020  1.318
 731  C1   N9   aromatic  1.324  0.020  1.324
 731  C1   C8   single    1.486  0.020  1.486
 731  C16  N11  single    1.451  0.020  1.451
 731  C16  C18  single    1.520  0.020  1.520
 731  C8   N11  single    1.349  0.020  1.349
 731  C8   O14  double    1.225  0.020  1.225
 731  N11  C15  single    1.452  0.020  1.452
 731  C18  N13  single    1.449  0.020  1.449
 731  C15  C17  single    1.520  0.020  1.520
 731  N13  C19  single    1.397  0.020  1.397
 731  N13  C17  single    1.456  0.020  1.456
 731  C23  C19  aromatic  1.400  0.020  1.400
 731  C23  C24  aromatic  1.390  0.020  1.390
 731  C19  C22  aromatic  1.403  0.020  1.403
 731  C24  C26  aromatic  1.385  0.020  1.385
 731  C22  C25  aromatic  1.384  0.020  1.384
 731  C26  C25  aromatic  1.391  0.020  1.391
 731  C15  H1   single    0.970  0.020  1.090
 731  C15  H2   single    0.970  0.020  1.090
 731  C16  H3   single    0.970  0.020  1.090
 731  C16  H4   single    0.970  0.020  1.090
 731  C17  H5   single    0.970  0.020  1.090
 731  C17  H6   single    0.970  0.020  1.090
 731  C18  H7   single    0.970  0.020  1.090
 731  C18  H8   single    0.970  0.020  1.090
 731  C20  H9   single    0.970  0.020  1.090
 731  C20  H10  single    0.970  0.020  1.090
 731  C20  H11  single    0.970  0.020  1.090
 731  C21  H12  single    0.970  0.020  1.090
 731  C21  H13  single    0.970  0.020  1.090
 731  C21  H14  single    0.970  0.020  1.090
 731  C22  H15  single    0.930  0.020  1.080
 731  C23  H16  single    0.930  0.020  1.080
 731  C24  H17  single    0.930  0.020  1.080
 731  C25  H18  single    0.930  0.020  1.080
 731  C26  H19  single    0.930  0.020  1.080
 731  C4   H20  single    0.930  0.020  1.080
 731  N5   H21  single    0.860  0.020  1.020

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
 731  H2   C15  H1   107.54  3.000
 731  H2   C15  N11  108.71  3.000
 731  H1   C15  N11  111.34  3.000
 731  H2   C15  C17  109.94  3.000
 731  H1   C15  C17  109.06  3.000
 731  N11  C15  C17  110.21  3.000
 731  H4   C16  H3   108.04  3.000
 731  H4   C16  N11  110.25  3.000
 731  H3   C16  N11  108.14  3.000
 731  H4   C16  C18  109.78  3.000
 731  H3   C16  C18  109.37  3.000
 731  N11  C16  C18  111.18  3.000
 731  H6   C17  H5   107.26  3.000
 731  H6   C17  N13  110.82  3.000
 731  H5   C17  N13  110.79  3.000
 731  H6   C17  C15  108.97  3.000
 731  H5   C17  C15  107.37  3.000
 731  N13  C17  C15  111.46  3.000
 731  H8   C18  H7   107.32  3.000
 731  H8   C18  N13  109.49  3.000
 731  H7   C18  N13  112.26  3.000
 731  H8   C18  C16  107.80  3.000
 731  H7   C18  C16  109.44  3.000
 731  N13  C18  C16  110.40  3.000
 731  N13  C19  C23  122.38  3.000
 731  C23  C19  C22  117.59  3.000
 731  N13  C19  C22  120.01  3.000
 731  H11  C20  H10  107.98  3.000
 731  H11  C20  H9   107.89  3.000
 731  H10  C20  H9   107.26  3.000
 731  H11  C20  C7   112.01  3.000
 731  H10  C20  C7   110.06  3.000
 731  H9   C20  C7   111.47  3.000
 731  H15  C22  C25  118.66  3.000
 731  H15  C22  C19  120.26  3.000
 731  C25  C22  C19  121.07  3.000
 731  H16  C23  C24  118.19  3.000
 731  H16  C23  C19  120.93  3.000
 731  C24  C23  C19  120.87  3.000
 731  H17  C24  C26  120.14  3.000
 731  H17  C24  C23  118.83  3.000
 731  C26  C24  C23  121.03  3.000
 731  H18  C25  C26  120.10  3.000
 731  H18  C25  C22  118.99  3.000
 731  C26  C25  C22  120.90  3.000
 731  H19  C26  C25  120.70  3.000
 731  H19  C26  C24  120.76  3.000
 731  C25  C26  C24  118.53  3.000
 731  N9   C1   C8   124.36  3.000
 731  C8   C1   C4   124.30  3.000
 731  N9   C1   C4   111.17  3.000
 731  S10  C12  N6   113.81  3.000
 731  S10  C12  C21  121.37  3.000
 731  N6   C12  C21  124.82  3.000
 731  S10  C2   C7   109.58  3.000
 731  C7   C2   C3   129.78  3.000
 731  S10  C2   C3   120.64  3.000
 731  N5   C3   C4   105.62  3.000
 731  N5   C3   C2   123.20  3.000
 731  C4   C3   C2   131.18  3.000
 731  H20  C4   C3   127.43  3.000
 731  H20  C4   C1   127.94  3.000
 731  C3   C4   C1   104.61  3.000
 731  N6   C7   C2   114.47  3.000
 731  C2   C7   C20  126.34  3.000
 731  N6   C7   C20  119.19  3.000
 731  N11  C8   C1   119.52  3.000
 731  N11  C8   O14  122.91  3.000
 731  C1   C8   O14  117.55  3.000
 731  C8   N11  C16  120.05  3.000
 731  C8   N11  C15  126.50  3.000
 731  C16  N11  C15  111.36  3.000
 731  C19  N13  C18  117.76  3.000
 731  C19  N13  C17  117.09  3.000
 731  C18  N13  C17  112.13  3.000
 731  H21  N5   N9   119.32  3.000
 731  H21  N5   C3   127.11  3.000
 731  N9   N5   C3   113.46  3.000
 731  C7   N6   C12  112.59  3.000
 731  N5   N9   C1   105.13  3.000
 731  C2   S10  C12   89.55  3.000
 731  H14  C21  H13  108.53  3.000
 731  H14  C21  H12  108.64  3.000
 731  H13  C21  H12  107.54  3.000
 731  H14  C21  C12  109.51  3.000
 731  H13  C21  C12  111.21  3.000
 731  H12  C21  C12  111.32  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
 731  CONST_01  C26  C24  C23  C19     0.00   0.0  0
 731  CONST_02  C26  C25  C22  C19     0.00   0.0  0
 731  CONST_03  C24  C23  C19  C22     0.00   0.0  0
 731  CONST_04  C24  C26  C25  C22     0.00   0.0  0
 731  CONST_05  C25  C22  C19  C23     0.00   0.0  0
 731  CONST_06  C25  C26  C24  C23     0.00   0.0  0
 731  CONST_07  C2   C3   C4   C1    180.00   0.0  0
 731  CONST_08  N5   C3   C4   C1      0.00   0.0  0
 731  CONST_09  C3   N5   N9   C1      0.00   0.0  0
 731  CONST_10  C2   C7   N6   C12     0.00   0.0  0
 731  CONST_11  C7   C2   S10  C12     0.00   0.0  0
 731  CONST_12  C3   C2   S10  C12   180.00   0.0  0
 731  CONST_13  N6   C12  S10  C2      0.00   0.0  0
 731  CONST_14  N9   N5   C3   C2    180.00   0.0  0
 731  CONST_15  N6   C7   C2   C3    180.00   0.0  0
 731  CONST_16  N9   C1   C4   C3      0.00   0.0  0
 731  CONST_19  N9   N5   C3   C4      0.00   0.0  0
 731  CONST_20  N5   N9   C1   C4      0.00   0.0  0
 731  CONST_21  S10  C12  N6   C7      0.00   0.0  0
 731  CONST_24  S10  C2   C7   N6      0.00   0.0  0
 731  CONST_25  N13  C19  C23  C24   180.00   0.0  0
 731  CONST_26  N13  C19  C22  C25   180.00   0.0  0
 731  CONST_27  C12  N6   C7   C20   180.00   0.0  0
 731  CONST_28  S10  C2   C7   C20   180.00   0.0  0
 731  CONST_29  C3   C2   C7   C20     0.00   0.0  0
 731  CONST_30  C7   N6   C12  C21   180.00   0.0  0
 731  CONST_31  C2   S10  C12  C21   180.00   0.0  0
 731  CONST_32  C8   C1   C4   C3    180.00   0.0  0
 731  CONST_33  N5   N9   C1   C8    180.00   0.0  0
 731  CONST_35  C1   C8   N11  C16   180.00   0.0  0
 731  CONST_36  H17  C24  C23  C19   180.00   0.0  0
 731  CONST_37  H18  C25  C22  C19   180.00   0.0  0
 731  CONST_38  H16  C23  C19  C22   180.00   0.0  0
 731  CONST_39  H19  C26  C25  C22   180.00   0.0  0
 731  CONST_40  H15  C22  C19  C23   180.00   0.0  0
 731  CONST_41  H21  N5   N9   C1    180.00   0.0  0
 731  CONST_42  H20  C4   C3   C2      0.00   0.0  0
 731  CONST_43  C16  N11  C8   O14     0.00   0.0  0
 731  Var_01    C18  C16  N11  C15    57.31  30.0  1
 731  Var_02    C18  N13  C17  C15   -55.01  30.0  1
 731  Var_03    C17  C15  N11  C16   -56.50  30.0  1
 731  Var_04    C23  C19  N13  C17   132.79  30.0  2
 731  Var_05    N13  C18  C16  N11   -55.63  30.0  1
 731  Var_06    N13  C17  C15  N11    55.06  30.0  1
 731  Var_07    N11  C8   C1   C4   -151.64  30.0  2
 731  Var_08    H9   C20  C7   C2     93.63  30.0  2
 731  Var_09    H12  C21  C12  N6    123.10  30.0  2

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
 731  plan-1  C20  0.020
 731  plan-1  C12  0.020
 731  plan-1  C2   0.020
 731  plan-1  C3   0.020
 731  plan-1  C7   0.020
 731  plan-1  N6   0.020
 731  plan-1  S10  0.020
 731  plan-1  C21  0.020
 731  plan-2  C1   0.020
 731  plan-2  C2   0.020
 731  plan-2  C3   0.020
 731  plan-2  C4   0.020
 731  plan-2  C8   0.020
 731  plan-2  N5   0.020
 731  plan-2  N9   0.020
 731  plan-2  H20  0.020
 731  plan-2  H21  0.020
 731  plan-3  C19  0.020
 731  plan-3  C22  0.020
 731  plan-3  C23  0.020
 731  plan-3  C24  0.020
 731  plan-3  C25  0.020
 731  plan-3  C26  0.020
 731  plan-3  N13  0.020
 731  plan-3  H15  0.020
 731  plan-3  H16  0.020
 731  plan-3  H17  0.020
 731  plan-3  H18  0.020
 731  plan-3  H19  0.020
 731  plan-4  O14  0.020
 731  plan-4  C15  0.020
 731  plan-4  C16  0.020
 731  plan-4  C1   0.020
 731  plan-4  C8   0.020
 731  plan-4  N11  0.020

