# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:13:06 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)-3,5-dihydro-4H-imidazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C
#
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
 CWT  CWT  (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)-3,5-dihydro-4H-imidazol-4-one  ligand  38  21  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CWT
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
 CWT  CAA   C  CH3   0  -0.648   1.9370   3.1933   1.3610
 CWT  CAE   C  CH3   0  -0.672   3.1677   3.8780  -0.7353
 CWT  CAF   C  CH1   0  -0.096   2.3375   2.8011  -0.0558
 CWT  NAG   N  NH1   0  -0.685   3.0847   1.5497  -0.0684
 CWT  CAH   C  CR5   0   0.793   2.4899   0.3629  -0.0157
 CWT  NAI   N  N     0  -0.554   1.2012   0.1618  -0.0285
 CWT  CAJ   C  CR5   0   0.123   1.0339  -1.2064   0.0054
 CWT  CAK   C  CR5   0   0.528   2.3698  -1.8602   0.0468
 CWT  NAL   N  NR5   0  -0.580   3.2417  -0.7976   0.0348
 CWT  OAM   O  O     0  -0.447   2.6733  -3.0345   0.0824
 CWT  CAN   C  C1    0  -0.418  -0.1078  -1.9232   0.0076
 CWT  CAO   C  CR6   0   0.142  -1.4761  -1.4444  -0.0206
 CWT  CAP   C  CR16  0  -0.433  -1.8054  -0.0685  -0.0269
 CWT  CAQ   C  CR56  0   0.341  -3.1339   0.2569  -0.0527
 CWT  CAR   C  CR56  0   0.296  -4.1392  -0.6995  -0.0737
 CWT  CAS   C  CR16  0  -0.334  -3.8518  -2.0427  -0.0673
 CWT  CAT   C  CR16  0  -0.330  -2.5017  -2.3955  -0.0394
 CWT  C21   C  CH3   0  -0.560   4.6809  -0.8838   0.0525
 CWT  OAU   O  O     0  -0.488  -3.6946   1.4917  -0.0428
 CWT  CAV   C  CH2   0   0.070  -5.0915   1.3038  -0.2191
 CWT  OAW   O  O     0  -0.482  -5.3452  -0.0898  -0.0804
 CWT  HAA1  H  HCH3  0   0.231   1.3509   4.1130   1.3482
 CWT  HAA2  H  HCH3  0   0.238   1.3311   2.4148   1.8245
 CWT  HAA3  H  HCH3  0   0.222   2.8172   3.3640   1.9833
 CWT  HAF   H  HCH1  0   0.252   1.4324   2.6331  -0.6420
 CWT  HAE1  H  HCH3  0   0.228   4.0848   4.0837  -0.1786
 CWT  HAE2  H  HCH3  0   0.243   3.4400   3.5876  -1.7500
 CWT  HAE3  H  HCH3  0   0.243   2.6011   4.8068  -0.7902
 CWT  HAG   H  HNH1  0   0.416   4.0855   1.6018   0.0430
 CWT  HAN   H  H     0   0.254   0.0119  -3.0011   0.0350
 CWT  H211  H  HCH3  0   0.264   5.0913  -0.3961   0.9366
 CWT  H212  H  HCH3  0   0.276   4.9645  -1.9323   0.0767
 CWT  H213  H  HCH3  0   0.264   5.1111  -0.4306  -0.8403
 CWT  HAP   H  HCR6  0   0.292  -1.0324   0.6861  -0.0091
 CWT  HAT   H  HCR6  0   0.257  -2.2428  -3.4467  -0.0354
 CWT  HAS   H  HCR6  0   0.275  -4.6294  -2.7938  -0.0804
 CWT  HAV1  H  HCH2  0   0.245  -5.6392   1.8551   0.5457
 CWT  HAV2  H  HCH2  0   0.235  -5.3902   1.6362  -1.2181

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
 CWT  CAA  CAF   single    1.524  0.020  1.524
 CWT  CAE  CAF   single    1.520  0.020  1.520
 CWT  CAF  NAG   single    1.458  0.020  1.458
 CWT  NAG  CAH   single    1.329  0.020  1.329
 CWT  CAH  NAI   double    1.304  0.020  1.304
 CWT  CAH  NAL   single    1.384  0.020  1.384
 CWT  NAI  CAJ   single    1.379  0.020  1.379
 CWT  CAJ  CAK   single    1.488  0.020  1.488
 CWT  CAJ  CAN   double    1.348  0.020  1.348
 CWT  CAK  NAL   single    1.375  0.020  1.375
 CWT  CAK  OAM   double    1.213  0.020  1.213
 CWT  NAL  C21   single    1.442  0.020  1.442
 CWT  CAN  CAO   single    1.450  0.020  1.450
 CWT  CAO  CAP   aromatic  1.415  0.020  1.415
 CWT  CAO  CAT   aromatic  1.399  0.020  1.399
 CWT  CAP  CAQ   aromatic  1.368  0.020  1.368
 CWT  CAQ  CAR   aromatic  1.388  0.020  1.388
 CWT  CAQ  OAU   single    1.356  0.020  1.356
 CWT  CAR  CAS   aromatic  1.374  0.020  1.374
 CWT  CAR  OAW   single    1.351  0.020  1.351
 CWT  CAS  CAT   aromatic  1.396  0.020  1.396
 CWT  OAU  CAV   single    1.420  0.020  1.420
 CWT  CAV  OAW   single    1.423  0.020  1.423
 CWT  CAA  HAA1  single    0.970  0.020  1.090
 CWT  CAA  HAA2  single    0.970  0.020  1.090
 CWT  CAA  HAA3  single    0.970  0.020  1.090
 CWT  CAF  HAF   single    0.970  0.020  1.090
 CWT  CAE  HAE1  single    0.970  0.020  1.090
 CWT  CAE  HAE2  single    0.970  0.020  1.090
 CWT  CAE  HAE3  single    0.970  0.020  1.090
 CWT  NAG  HAG   single    0.860  0.020  1.020
 CWT  CAN  HAN   single    0.930  0.020  1.080
 CWT  C21  H211  single    0.970  0.020  1.090
 CWT  C21  H212  single    0.970  0.020  1.090
 CWT  C21  H213  single    0.970  0.020  1.090
 CWT  CAP  HAP   single    0.930  0.020  1.080
 CWT  CAT  HAT   single    0.930  0.020  1.080
 CWT  CAS  HAS   single    0.930  0.020  1.080
 CWT  CAV  HAV1  single    0.970  0.020  1.090
 CWT  CAV  HAV2  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
 CWT  HAA3  CAA  HAA2  108.52  3.000
 CWT  HAA3  CAA  HAA1  107.95  3.000
 CWT  HAA2  CAA  HAA1  107.97  3.000
 CWT  HAA3  CAA  CAF   111.01  3.000
 CWT  HAA2  CAA  CAF   110.96  3.000
 CWT  HAA1  CAA  CAF   110.33  3.000
 CWT  HAE3  CAE  HAE2  108.07  3.000
 CWT  HAE3  CAE  HAE1  107.57  3.000
 CWT  HAE2  CAE  HAE1  108.35  3.000
 CWT  HAE3  CAE  CAF   110.03  3.000
 CWT  HAE2  CAE  CAF   111.34  3.000
 CWT  HAE1  CAE  CAF   111.36  3.000
 CWT  HAF   CAF  NAG   106.76  3.000
 CWT  HAF   CAF  CAE   108.78  3.000
 CWT  NAG   CAF  CAE   108.93  3.000
 CWT  HAF   CAF  CAA   108.73  3.000
 CWT  NAG   CAF  CAA   111.33  3.000
 CWT  CAE   CAF  CAA   112.14  3.000
 CWT  HAG   NAG  CAH   119.09  3.000
 CWT  HAG   NAG  CAF   117.61  3.000
 CWT  CAH   NAG  CAF   122.49  3.000
 CWT  NAL   CAH  NAI   114.07  3.000
 CWT  NAL   CAH  NAG   120.49  3.000
 CWT  NAI   CAH  NAG   125.43  3.000
 CWT  CAJ   NAI  CAH   105.82  3.000
 CWT  CAN   CAJ  CAK   121.78  3.000
 CWT  CAN   CAJ  NAI   129.08  3.000
 CWT  CAK   CAJ  NAI   109.14  3.000
 CWT  OAM   CAK  NAL   126.14  3.000
 CWT  OAM   CAK  CAJ   130.59  3.000
 CWT  NAL   CAK  CAJ   103.27  3.000
 CWT  C21   NAL  CAK   125.93  3.000
 CWT  C21   NAL  CAH   126.37  3.000
 CWT  CAK   NAL  CAH   107.70  3.000
 CWT  HAN   CAN  CAO   115.64  3.000
 CWT  HAN   CAN  CAJ   115.78  3.000
 CWT  CAO   CAN  CAJ   128.58  3.000
 CWT  CAT   CAO  CAP   119.37  3.000
 CWT  CAT   CAO  CAN   117.88  3.000
 CWT  CAP   CAO  CAN   122.75  3.000
 CWT  HAP   CAP  CAQ   121.93  3.000
 CWT  HAP   CAP  CAO   120.84  3.000
 CWT  CAQ   CAP  CAO   117.23  3.000
 CWT  OAU   CAQ  CAR   109.16  3.000
 CWT  OAU   CAQ  CAP   128.17  3.000
 CWT  CAR   CAQ  CAP   122.67  3.000
 CWT  OAW   CAR  CAS   128.90  3.000
 CWT  OAW   CAR  CAQ   109.61  3.000
 CWT  CAS   CAR  CAQ   121.49  3.000
 CWT  HAS   CAS  CAT   121.35  3.000
 CWT  HAS   CAS  CAR   121.92  3.000
 CWT  CAT   CAS  CAR   116.72  3.000
 CWT  HAT   CAT  CAS   118.48  3.000
 CWT  HAT   CAT  CAO   119.00  3.000
 CWT  CAS   CAT  CAO   122.52  3.000
 CWT  H213  C21  H212  108.45  3.000
 CWT  H213  C21  H211  109.26  3.000
 CWT  H212  C21  H211  108.39  3.000
 CWT  H213  C21  NAL   111.05  3.000
 CWT  H212  C21  NAL   108.58  3.000
 CWT  H211  C21  NAL   111.05  3.000
 CWT  CAV   OAU  CAQ   106.57  3.000
 CWT  HAV2  CAV  HAV1  110.46  3.000
 CWT  HAV2  CAV  OAW   109.74  3.000
 CWT  HAV1  CAV  OAW   109.71  3.000
 CWT  HAV2  CAV  OAU   109.96  3.000
 CWT  HAV1  CAV  OAU   109.88  3.000
 CWT  OAW   CAV  OAU   107.02  3.000
 CWT  CAV   OAW  CAR   106.45  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
 CWT  CONST_01  CAR   CAQ  CAP  CAO    0.00   0.0  0
 CWT  CONST_02  CAR   CAS  CAT  CAO    0.00   0.0  0
 CWT  CONST_03  CAS   CAT  CAO  CAP    0.00   0.0  0
 CWT  CONST_04  CAS   CAR  CAQ  CAP    0.00   0.0  0
 CWT  CONST_05  CAT   CAO  CAP  CAQ    0.00   0.0  0
 CWT  CONST_06  CAT   CAS  CAR  CAQ    0.00   0.0  0
 CWT  CONST_07  CAK   CAJ  NAI  CAH    0.00   0.0  0
 CWT  CONST_08  CAJ   CAK  NAL  CAH    0.00   0.0  0
 CWT  CONST_09  CAK   NAL  CAH  NAI    0.00   0.0  0
 CWT  CONST_10  NAL   CAK  CAJ  NAI    0.00   0.0  0
 CWT  CONST_11  NAL   CAH  NAI  CAJ    0.00   0.0  0
 CWT  CONST_12  CAQ   CAP  CAO  CAN  180.00   0.0  0
 CWT  CONST_13  CAS   CAT  CAO  CAN  180.00   0.0  0
 CWT  CONST_14  CAJ   NAI  CAH  NAG  180.00   0.0  0
 CWT  CONST_15  CAK   NAL  CAH  NAG  180.00   0.0  0
 CWT  CONST_16  OAM   CAK  NAL  CAH  180.00   0.0  0
 CWT  CONST_17  C21   NAL  CAH  NAI  180.00   0.0  0
 CWT  CONST_18  CAO   CAN  CAJ  NAI    0.00   0.0  0
 CWT  CONST_19  C21   NAL  CAK  CAJ  180.00   0.0  0
 CWT  CONST_20  CAO   CAN  CAJ  CAK  180.00   0.0  0
 CWT  CONST_21  HAS   CAS  CAT  CAO  180.00   0.0  0
 CWT  CONST_22  HAT   CAT  CAO  CAP  180.00   0.0  0
 CWT  CONST_23  HAP   CAP  CAQ  CAR  180.00   0.0  0
 CWT  CONST_24  NAI   CAH  NAG  CAF    0.00   0.0  0
 CWT  CONST_25  NAL   CAH  NAG  CAF  180.00   0.0  0
 CWT  CONST_26  C21   NAL  CAH  NAG    0.00   0.0  0
 CWT  CONST_27  C21   NAL  CAK  OAM    0.00   0.0  0
 CWT  CONST_28  HAG   NAG  CAH  NAI  180.00   0.0  0
 CWT  CONST_29  HAN   CAN  CAJ  NAI  180.00   0.0  0
 CWT  Var_01    OAW   CAV  OAU  CAQ   10.68  30.0  1
 CWT  Var_02    OAU   CAV  OAW  CAR  -10.59  30.0  1
 CWT  Var_03    CAP   CAO  CAN  CAJ   -1.42  30.0  2
 CWT  Var_04    H211  C21  NAL  CAH   61.90  30.0  3
 CWT  Var_05    CAH   NAG  CAF  CAA   81.22  30.0  3
 CWT  Var_06    HAE1  CAE  CAF  CAA   59.42  30.0  3
 CWT  Var_07    HAA1  CAA  CAF  CAE   59.57  30.0  3

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
 CWT  plan-1  CAF  0.020
 CWT  plan-1  NAG  0.020
 CWT  plan-1  CAH  0.020
 CWT  plan-1  NAI  0.020
 CWT  plan-1  CAJ  0.020
 CWT  plan-1  CAK  0.020
 CWT  plan-1  NAL  0.020
 CWT  plan-1  OAM  0.020
 CWT  plan-1  CAN  0.020
 CWT  plan-1  CAO  0.020
 CWT  plan-1  C21  0.020
 CWT  plan-1  HAG  0.020
 CWT  plan-1  HAN  0.020
 CWT  plan-2  CAN  0.020
 CWT  plan-2  CAO  0.020
 CWT  plan-2  CAP  0.020
 CWT  plan-2  CAQ  0.020
 CWT  plan-2  CAR  0.020
 CWT  plan-2  CAS  0.020
 CWT  plan-2  CAT  0.020
 CWT  plan-2  OAU  0.020
 CWT  plan-2  OAW  0.020
 CWT  plan-2  HAP  0.020
 CWT  plan-2  HAT  0.020
 CWT  plan-2  HAS  0.020

