# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:01:03 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)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
 EVW  EVW  2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide  ligand  43  26  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EVW
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
 EVW  CAG  C  CR16  0  -0.299  -2.5218   0.4680  -0.8118
 EVW  CAD  C  CR56  0  -0.224  -3.7630   0.0333  -0.3957
 EVW  SAC  S  S2    0   0.176  -5.3236   0.4071  -1.0686
 EVW  CAA  C  CR5   0   0.299  -6.0496  -0.6067   0.1783
 EVW  NAB  N  NH2   0  -0.817  -7.3722  -0.7734   0.2018
 EVW  NAF  N  N     0  -0.462  -5.2213  -1.1641   1.0071
 EVW  CAE  C  CR56  0   0.359  -3.9319  -0.8245   0.7080
 EVW  CAJ  C  CR16  0  -0.312  -2.7982  -1.2470   1.4003
 EVW  CAI  C  CR16  0  -0.290  -1.5500  -0.8264   0.9808
 EVW  CAH  C  CR6   0  -0.060  -1.3958   0.0207  -0.1237
 EVW  CAK  C  C     0   0.552  -0.0642   0.5013  -0.5859
 EVW  OAP  O  O     0  -0.478   0.0627   1.5353  -1.2253
 EVW  NAL  N  NH1   0  -0.682   0.9940  -0.2699  -0.2553
 EVW  CAM  C  CH1   0  -0.194   2.3370   0.0704  -0.6766
 EVW  CAO  C  CR6   0   0.159   2.8731   1.3096   0.0155
 EVW  CAQ  C  CR16  0  -0.310   2.4507   1.6947   1.2823
 EVW  CAR  C  CR16  0  -0.242   3.0110   2.8036   1.9041
 EVW  CAS  C  CR16  0  -0.269   3.9992   3.5406   1.2658
 EVW  CAU  C  CR16  0  -0.243   4.4223   3.1627  -0.0024
 EVW  CAT  C  CR16  0  -0.296   3.8605   2.0551  -0.6211
 EVW  CAN  C  CR6   0   0.126   3.2557  -1.1063  -0.4236
 EVW  CAV  C  CR16  0  -0.295   3.3997  -1.6391   0.8563
 EVW  CAZ  C  CR16  0  -0.237   4.2532  -2.7089   1.0804
 EVW  CAY  C  CR16  0  -0.265   4.9824  -3.2534   0.0297
 EVW  CAX  C  CR16  0  -0.238   4.8484  -2.7239  -1.2453
 EVW  CAW  C  CR16  0  -0.324   3.9846  -1.6588  -1.4701
 EVW  H1   H  HCR6  0   0.273  -2.4182   1.1339  -1.6581
 EVW  H2   H  HNH2  0   0.419  -7.9860  -0.2291  -0.3784
 EVW  H3   H  HNH2  0   0.415  -7.7861  -1.2629   0.9779
 EVW  H4   H  HCR6  0   0.265  -2.9012  -1.8929   2.2620
 EVW  H5   H  HCR6  0   0.254  -0.6870  -1.1474   1.5504
 EVW  H6   H  HNH1  0   0.409   0.8299  -1.2127   0.0585
 EVW  H7   H  HCH1  0   0.280   2.3356   0.2693  -1.7538
 EVW  H8   H  HCR6  0   0.245   1.6754   1.1343   1.7898
 EVW  H9   H  HCR6  0   0.255   2.6712   3.0916   2.8906
 EVW  H10  H  HCR6  0   0.255   4.4333   4.4053   1.7508
 EVW  H11  H  HCR6  0   0.256   5.1862   3.7339  -0.5139
 EVW  H12  H  HCR6  0   0.248   4.1936   1.7697  -1.6127
 EVW  H13  H  HCR6  0   0.259   2.8529  -1.2160   1.6911
 EVW  H14  H  HCR6  0   0.259   4.3537  -3.1150   2.0785
 EVW  H15  H  HCR6  0   0.259   5.6513  -4.0858   0.2050
 EVW  H16  H  HCR6  0   0.260   5.4137  -3.1400  -2.0691
 EVW  H17  H  HCR6  0   0.256   3.8791  -1.2560  -2.4702

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
 EVW  SAC  CAA  aromatic  1.763  0.020  1.763
 EVW  SAC  CAD  aromatic  1.740  0.020  1.740
 EVW  NAB  CAA  single    1.333  0.020  1.333
 EVW  CAA  NAF  aromatic  1.298  0.020  1.298
 EVW  CAG  CAD  aromatic  1.379  0.020  1.379
 EVW  CAG  CAH  aromatic  1.393  0.020  1.393
 EVW  CAD  CAE  aromatic  1.408  0.020  1.408
 EVW  OAP  CAK  double    1.222  0.020  1.222
 EVW  CAH  CAK  single    1.489  0.020  1.489
 EVW  CAH  CAI  aromatic  1.400  0.020  1.400
 EVW  CAK  NAL  single    1.350  0.020  1.350
 EVW  NAF  CAE  aromatic  1.367  0.020  1.367
 EVW  CAE  CAJ  aromatic  1.394  0.020  1.394
 EVW  CAJ  CAI  aromatic  1.382  0.020  1.382
 EVW  NAL  CAM  single    1.448  0.020  1.448
 EVW  CAM  CAN  single    1.514  0.020  1.514
 EVW  CAM  CAO  single    1.517  0.020  1.517
 EVW  CAV  CAN  aromatic  1.394  0.020  1.394
 EVW  CAV  CAZ  aromatic  1.387  0.020  1.387
 EVW  CAN  CAW  aromatic  1.390  0.020  1.390
 EVW  CAZ  CAY  aromatic  1.390  0.020  1.390
 EVW  CAW  CAX  aromatic  1.390  0.020  1.390
 EVW  CAY  CAX  aromatic  1.387  0.020  1.387
 EVW  CAO  CAT  aromatic  1.391  0.020  1.391
 EVW  CAO  CAQ  aromatic  1.390  0.020  1.390
 EVW  CAT  CAU  aromatic  1.387  0.020  1.387
 EVW  CAQ  CAR  aromatic  1.389  0.020  1.389
 EVW  CAU  CAS  aromatic  1.389  0.020  1.389
 EVW  CAR  CAS  aromatic  1.388  0.020  1.388
 EVW  CAG  H1   single    0.930  0.020  1.080
 EVW  NAB  H2   single    0.860  0.020  1.020
 EVW  NAB  H3   single    0.860  0.020  1.020
 EVW  CAJ  H4   single    0.930  0.020  1.080
 EVW  CAI  H5   single    0.930  0.020  1.080
 EVW  NAL  H6   single    0.860  0.020  1.020
 EVW  CAM  H7   single    0.970  0.020  1.090
 EVW  CAQ  H8   single    0.930  0.020  1.080
 EVW  CAR  H9   single    0.930  0.020  1.080
 EVW  CAS  H10  single    0.930  0.020  1.080
 EVW  CAU  H11  single    0.930  0.020  1.080
 EVW  CAT  H12  single    0.930  0.020  1.080
 EVW  CAV  H13  single    0.930  0.020  1.080
 EVW  CAZ  H14  single    0.930  0.020  1.080
 EVW  CAY  H15  single    0.930  0.020  1.080
 EVW  CAX  H16  single    0.930  0.020  1.080
 EVW  CAW  H17  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
 EVW  H1   CAG  CAH  120.43  3.000
 EVW  H1   CAG  CAD  121.07  3.000
 EVW  CAH  CAG  CAD  118.49  3.000
 EVW  CAE  CAD  SAC  109.05  3.000
 EVW  CAE  CAD  CAG  122.44  3.000
 EVW  SAC  CAD  CAG  128.51  3.000
 EVW  CAA  SAC  CAD   88.41  3.000
 EVW  NAF  CAA  NAB  124.63  3.000
 EVW  NAF  CAA  SAC  115.84  3.000
 EVW  NAB  CAA  SAC  119.52  3.000
 EVW  H3   NAB  H2   117.22  3.000
 EVW  H3   NAB  CAA  118.83  3.000
 EVW  H2   NAB  CAA  121.88  3.000
 EVW  CAE  NAF  CAA  110.84  3.000
 EVW  CAJ  CAE  NAF  125.69  3.000
 EVW  CAJ  CAE  CAD  118.45  3.000
 EVW  NAF  CAE  CAD  115.86  3.000
 EVW  H4   CAJ  CAI  120.63  3.000
 EVW  H4   CAJ  CAE  119.94  3.000
 EVW  CAI  CAJ  CAE  119.43  3.000
 EVW  H5   CAI  CAH  120.43  3.000
 EVW  H5   CAI  CAJ  118.02  3.000
 EVW  CAH  CAI  CAJ  121.52  3.000
 EVW  CAK  CAH  CAI  122.58  3.000
 EVW  CAI  CAH  CAG  119.65  3.000
 EVW  CAK  CAH  CAG  117.76  3.000
 EVW  NAL  CAK  OAP  121.99  3.000
 EVW  NAL  CAK  CAH  116.13  3.000
 EVW  OAP  CAK  CAH  121.88  3.000
 EVW  H6   NAL  CAM  117.50  3.000
 EVW  H6   NAL  CAK  118.89  3.000
 EVW  CAM  NAL  CAK  121.42  3.000
 EVW  H7   CAM  CAN  107.83  3.000
 EVW  H7   CAM  CAO  107.50  3.000
 EVW  CAN  CAM  CAO  110.13  3.000
 EVW  H7   CAM  NAL  109.12  3.000
 EVW  CAO  CAM  NAL  112.77  3.000
 EVW  CAN  CAM  NAL  109.36  3.000
 EVW  CAT  CAO  CAQ  118.97  3.000
 EVW  CAQ  CAO  CAM  122.32  3.000
 EVW  CAT  CAO  CAM  118.66  3.000
 EVW  H8   CAQ  CAR  119.47  3.000
 EVW  H8   CAQ  CAO  120.09  3.000
 EVW  CAR  CAQ  CAO  120.43  3.000
 EVW  H9   CAR  CAS  120.08  3.000
 EVW  H9   CAR  CAQ  119.58  3.000
 EVW  CAS  CAR  CAQ  120.34  3.000
 EVW  H10  CAS  CAU  120.28  3.000
 EVW  H10  CAS  CAR  120.24  3.000
 EVW  CAU  CAS  CAR  119.47  3.000
 EVW  H11  CAU  CAT  119.76  3.000
 EVW  H11  CAU  CAS  120.18  3.000
 EVW  CAT  CAU  CAS  120.06  3.000
 EVW  H12  CAT  CAU  119.57  3.000
 EVW  H12  CAT  CAO  119.69  3.000
 EVW  CAU  CAT  CAO  120.73  3.000
 EVW  CAW  CAN  CAV  119.03  3.000
 EVW  CAW  CAN  CAM  120.09  3.000
 EVW  CAV  CAN  CAM  120.88  3.000
 EVW  H13  CAV  CAZ  119.15  3.000
 EVW  H13  CAV  CAN  120.39  3.000
 EVW  CAZ  CAV  CAN  120.46  3.000
 EVW  H14  CAZ  CAY  120.09  3.000
 EVW  H14  CAZ  CAV  119.72  3.000
 EVW  CAY  CAZ  CAV  120.19  3.000
 EVW  H15  CAY  CAX  120.15  3.000
 EVW  H15  CAY  CAZ  120.20  3.000
 EVW  CAX  CAY  CAZ  119.65  3.000
 EVW  H16  CAX  CAW  119.76  3.000
 EVW  H16  CAX  CAY  120.16  3.000
 EVW  CAW  CAX  CAY  120.08  3.000
 EVW  H17  CAW  CAX  119.66  3.000
 EVW  H17  CAW  CAN  119.75  3.000
 EVW  CAX  CAW  CAN  120.59  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
 EVW  CONST_01  CAA  SAC  CAD  CAG  180.00   0.0  0
 EVW  CONST_02  NAF  CAE  CAD  CAG  180.00   0.0  0
 EVW  CONST_03  CAJ  CAE  CAD  CAG    0.00   0.0  0
 EVW  CONST_04  CAJ  CAI  CAH  CAG    0.00   0.0  0
 EVW  CONST_05  NAF  CAA  SAC  CAD    0.00   0.0  0
 EVW  CONST_06  CAI  CAH  CAG  CAD    0.00   0.0  0
 EVW  CONST_07  CAA  NAF  CAE  CAD    0.00   0.0  0
 EVW  CONST_08  CAI  CAJ  CAE  CAD    0.00   0.0  0
 EVW  CONST_09  CAE  NAF  CAA  SAC    0.00   0.0  0
 EVW  CONST_10  CAH  CAG  CAD  SAC  180.00   0.0  0
 EVW  CONST_11  NAF  CAE  CAD  SAC    0.00   0.0  0
 EVW  CONST_12  CAJ  CAE  CAD  SAC  180.00   0.0  0
 EVW  CONST_13  CAE  CAD  SAC  CAA    0.00   0.0  0
 EVW  CONST_14  CAJ  CAE  NAF  CAA  180.00   0.0  0
 EVW  CONST_15  CAI  CAJ  CAE  NAF  180.00   0.0  0
 EVW  CONST_16  CAH  CAG  CAD  CAE    0.00   0.0  0
 EVW  CONST_17  CAH  CAI  CAJ  CAE    0.00   0.0  0
 EVW  CONST_18  CAS  CAU  CAT  CAO    0.00   0.0  0
 EVW  CONST_19  CAS  CAR  CAQ  CAO    0.00   0.0  0
 EVW  CONST_20  CAU  CAT  CAO  CAQ    0.00   0.0  0
 EVW  CONST_21  CAU  CAS  CAR  CAQ    0.00   0.0  0
 EVW  CONST_22  CAT  CAO  CAQ  CAR    0.00   0.0  0
 EVW  CONST_23  CAT  CAU  CAS  CAR    0.00   0.0  0
 EVW  CONST_24  CAY  CAZ  CAV  CAN    0.00   0.0  0
 EVW  CONST_25  CAY  CAX  CAW  CAN    0.00   0.0  0
 EVW  CONST_26  CAX  CAW  CAN  CAV    0.00   0.0  0
 EVW  CONST_27  CAX  CAY  CAZ  CAV    0.00   0.0  0
 EVW  CONST_28  CAW  CAN  CAV  CAZ    0.00   0.0  0
 EVW  CONST_29  CAW  CAX  CAY  CAZ    0.00   0.0  0
 EVW  CONST_30  NAB  CAA  SAC  CAD  180.00   0.0  0
 EVW  CONST_31  CAK  CAH  CAG  CAD  180.00   0.0  0
 EVW  CONST_32  CAE  NAF  CAA  NAB  180.00   0.0  0
 EVW  CONST_33  CAK  CAH  CAI  CAJ  180.00   0.0  0
 EVW  CONST_34  CAZ  CAV  CAN  CAM  180.00   0.0  0
 EVW  CONST_35  CAX  CAW  CAN  CAM  180.00   0.0  0
 EVW  CONST_36  CAU  CAT  CAO  CAM  180.00   0.0  0
 EVW  CONST_37  CAR  CAQ  CAO  CAM  180.00   0.0  0
 EVW  CONST_38  H5   CAI  CAH  CAG  180.00   0.0  0
 EVW  CONST_39  H4   CAJ  CAE  CAD  180.00   0.0  0
 EVW  CONST_40  H1   CAG  CAD  SAC    0.00   0.0  0
 EVW  CONST_41  H11  CAU  CAT  CAO  180.00   0.0  0
 EVW  CONST_42  H9   CAR  CAQ  CAO  180.00   0.0  0
 EVW  CONST_43  H12  CAT  CAO  CAQ  180.00   0.0  0
 EVW  CONST_44  H10  CAS  CAR  CAQ  180.00   0.0  0
 EVW  CONST_45  H8   CAQ  CAR  CAS  180.00   0.0  0
 EVW  CONST_46  H14  CAZ  CAV  CAN  180.00   0.0  0
 EVW  CONST_47  H16  CAX  CAW  CAN  180.00   0.0  0
 EVW  CONST_48  H17  CAW  CAN  CAV  180.00   0.0  0
 EVW  CONST_49  H15  CAY  CAZ  CAV  180.00   0.0  0
 EVW  CONST_50  H13  CAV  CAZ  CAY  180.00   0.0  0
 EVW  CONST_51  H2   NAB  CAA  SAC    0.00   0.0  0
 EVW  CONST_52  H3   NAB  CAA  SAC  180.00   0.0  0
 EVW  CONST_53  CAM  NAL  CAK  CAH  180.00   0.0  0
 EVW  CONST_55  CAM  NAL  CAK  OAP    0.00   0.0  0
 EVW  Var_01    CAV  CAN  CAM  CAO   66.62  30.0  2
 EVW  Var_02    CAN  CAM  CAO  CAQ  -94.59  30.0  2
 EVW  Var_03    OAP  CAK  CAH  CAG   22.94  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
 EVW  plan-1  CAM  0.020
 EVW  plan-1  CAO  0.020
 EVW  plan-1  CAQ  0.020
 EVW  plan-1  CAR  0.020
 EVW  plan-1  CAS  0.020
 EVW  plan-1  CAU  0.020
 EVW  plan-1  CAT  0.020
 EVW  plan-1  H8   0.020
 EVW  plan-1  H9   0.020
 EVW  plan-1  H10  0.020
 EVW  plan-1  H11  0.020
 EVW  plan-1  H12  0.020
 EVW  plan-2  CAM  0.020
 EVW  plan-2  CAN  0.020
 EVW  plan-2  CAV  0.020
 EVW  plan-2  CAZ  0.020
 EVW  plan-2  CAY  0.020
 EVW  plan-2  CAX  0.020
 EVW  plan-2  CAW  0.020
 EVW  plan-2  H13  0.020
 EVW  plan-2  H14  0.020
 EVW  plan-2  H15  0.020
 EVW  plan-2  H16  0.020
 EVW  plan-2  H17  0.020
 EVW  plan-3  CAG  0.020
 EVW  plan-3  CAD  0.020
 EVW  plan-3  SAC  0.020
 EVW  plan-3  CAA  0.020
 EVW  plan-3  NAB  0.020
 EVW  plan-3  NAF  0.020
 EVW  plan-3  CAE  0.020
 EVW  plan-3  CAJ  0.020
 EVW  plan-3  CAI  0.020
 EVW  plan-3  CAH  0.020
 EVW  plan-3  CAK  0.020
 EVW  plan-3  H1   0.020
 EVW  plan-3  H4   0.020
 EVW  plan-3  H5   0.020
 EVW  plan-4  CAH  0.020
 EVW  plan-4  CAK  0.020
 EVW  plan-4  OAP  0.020
 EVW  plan-4  NAL  0.020
 EVW  plan-4  CAM  0.020
 EVW  plan-4  H6   0.020
 EVW  plan-5  CAA  0.020
 EVW  plan-5  NAB  0.020
 EVW  plan-5  H2   0.020
 EVW  plan-5  H3   0.020

