# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:45:53 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3
#
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
 MMH  MMH  N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide  ligand  52  30  .  2022-03-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MMH
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
 MMH  CBC   C  CH3   0  -0.784   5.7560  -3.1718  -3.3769
 MMH  CBB   C  C     0   0.514   4.9623  -2.2665  -2.4696
 MMH  OBD   O  O     0  -0.472   4.0256  -1.6029  -2.8783
 MMH  NBA   N  NH1   0  -0.739   5.3709  -2.2834  -1.1739
 MMH  CAY   C  CR6   0   0.390   4.8520  -1.6121  -0.0642
 MMH  CAZ   C  CR16  0  -0.436   3.7953  -0.7070  -0.1232
 MMH  CAX   C  CR16  0  -0.363   5.4596  -1.8736   1.1663
 MMH  CAW   C  CR16  0  -0.240   4.9973  -1.2472   2.3085
 MMH  CAV   C  CR16  0  -0.322   3.9376  -0.3534   2.2668
 MMH  CAS   C  CR6   0   0.416   3.3428  -0.0791   1.0380
 MMH  NAR   N  NH1   0  -0.789   2.2478   0.7849   0.9084
 MMH  CAG   C  C     0   0.496   2.0419   1.9403   1.6271
 MMH  OAQ   O  O     0  -0.460   2.8400   2.3555   2.4502
 MMH  CAD   C  CR5   0  -0.369   0.7953   2.6296   1.3245
 MMH  CAE   C  CR5   0   0.289   0.5218   4.0133   1.5162
 MMH  CAF   C  CH3   0  -0.728   1.4425   5.0661   2.0243
 MMH  NAA   N  N     0  -0.300  -0.6998   4.3087   1.1490
 MMH  NAB   N  NR15  0  -0.500  -1.2484   3.1452   0.7422
 MMH  CAC   C  CR5   0   0.670  -0.4032   2.1154   0.8265
 MMH  NAH   N  NH1   0  -0.571  -0.7571   0.8494   0.4748
 MMH  NAI   N  N     0  -0.215  -2.0319   0.6406   0.0981
 MMH  CAJ   C  C1    0  -0.076  -2.4250  -0.5593  -0.0615
 MMH  CAL   C  CR6   0   0.035  -3.7851  -0.8692  -0.4792
 MMH  CAK   C  CR16  0  -0.285  -4.1526  -2.2047  -0.6641
 MMH  CAP   C  CR16  0  -0.331  -5.4312  -2.5477  -1.0556
 MMH  CAO   C  CR6   0   0.382  -6.3878  -1.5540  -1.2731
 MMH  OAT   O  O2    0  -0.465  -7.6069  -1.9713  -1.6491
 MMH  CAU   C  CH3   0  -0.439  -8.6226  -1.0084  -1.8571
 MMH  CAN   C  CR16  0  -0.363  -6.0352  -0.2144  -1.0920
 MMH  CAM   C  CR16  0  -0.274  -4.7488   0.1142  -0.7006
 MMH  HBC   H  HCH3  0   0.270   5.9350  -2.6710  -4.3261
 MMH  HBCA  H  HCH3  0   0.256   6.7117  -3.4805  -2.9579
 MMH  HBCB  H  HCH3  0   0.277   5.1726  -4.0703  -3.5845
 MMH  HNBA  H  HNH1  0   0.416   6.1593  -2.8779  -0.9702
 MMH  HAZ   H  HCR6  0   0.291   3.3204  -0.4788  -1.0647
 MMH  HAX   H  HCR6  0   0.270   6.2885  -2.5682   1.2268
 MMH  HAW   H  HCR6  0   0.262   5.4685  -1.4638   3.2583
 MMH  HAV   H  HCR6  0   0.267   3.5853   0.1041   3.1778
 MMH  HNAR  H  HNH1  0   0.408   1.7697   0.7287   0.0206
 MMH  HAF   H  HCH3  0   0.245   2.3589   5.1079   1.4356
 MMH  HAFA  H  HCH3  0   0.244   0.9599   6.0408   1.9754
 MMH  HAFB  H  HCH3  0   0.248   1.7330   4.8760   3.0566
 MMH  HNAB  H  HNR5  0   0.422  -2.2067   3.1087   0.4329
 MMH  HNAH  H  HNH1  0   0.408  -0.1981   0.0762   0.8184
 MMH  HAJ   H  H     0   0.248  -1.7571  -1.4072   0.1074
 MMH  HAK   H  HCR6  0   0.259  -3.4248  -2.9904  -0.4995
 MMH  HAP   H  HCR6  0   0.267  -5.7005  -3.5872  -1.1941
 MMH  HAU   H  HCH3  0   0.262  -9.5155  -1.5595  -2.1408
 MMH  HAUA  H  HCH3  0   0.231  -8.8342  -0.4385  -0.9488
 MMH  HAUB  H  HCH3  0   0.231  -8.3677  -0.3126  -2.6605
 MMH  HAN   H  HCR6  0   0.283  -6.7501   0.5817  -1.2483
 MMH  HAM   H  HCR6  0   0.262  -4.4946   1.1573  -0.5634

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
 MMH  CBC  CBB   single    1.507  0.020  1.507
 MMH  CBB  OBD   double    1.219  0.020  1.219
 MMH  CBB  NBA   single    1.359  0.020  1.359
 MMH  NBA  CAY   single    1.397  0.020  1.397
 MMH  CAY  CAZ   aromatic  1.393  0.020  1.393
 MMH  CAY  CAX   aromatic  1.397  0.020  1.397
 MMH  CAZ  CAS   aromatic  1.395  0.020  1.395
 MMH  CAX  CAW   aromatic  1.382  0.020  1.382
 MMH  CAW  CAV   aromatic  1.387  0.020  1.387
 MMH  CAV  CAS   aromatic  1.393  0.020  1.393
 MMH  CAS  NAR   single    1.401  0.020  1.401
 MMH  NAR  CAG   single    1.376  0.020  1.376
 MMH  CAG  OAQ   double    1.219  0.020  1.219
 MMH  CAG  CAD   single    1.456  0.020  1.456
 MMH  CAD  CAE   aromatic  1.423  0.020  1.423
 MMH  CAD  CAC   aromatic  1.396  0.020  1.396
 MMH  CAE  CAF   single    1.488  0.020  1.488
 MMH  CAE  NAA   aromatic  1.309  0.020  1.309
 MMH  NAA  NAB   aromatic  1.349  0.020  1.349
 MMH  NAB  CAC   aromatic  1.335  0.020  1.335
 MMH  CAC  NAH   single    1.361  0.020  1.361
 MMH  NAH  NAI   single    1.346  0.020  1.346
 MMH  NAI  CAJ   double    1.273  0.020  1.273
 MMH  CAJ  CAL   single    1.456  0.020  1.456
 MMH  CAL  CAK   aromatic  1.397  0.020  1.397
 MMH  CAL  CAM   aromatic  1.395  0.020  1.395
 MMH  CAK  CAP   aromatic  1.381  0.020  1.381
 MMH  CAP  CAO   aromatic  1.396  0.020  1.396
 MMH  CAO  OAT   single    1.342  0.020  1.342
 MMH  CAO  CAN   aromatic  1.397  0.020  1.397
 MMH  OAT  CAU   single    1.415  0.020  1.415
 MMH  CAN  CAM   aromatic  1.384  0.020  1.384
 MMH  CBC  HBC   single    0.970  0.020  1.090
 MMH  CBC  HBCA  single    0.970  0.020  1.090
 MMH  CBC  HBCB  single    0.970  0.020  1.090
 MMH  NBA  HNBA  single    0.860  0.020  1.020
 MMH  CAZ  HAZ   single    0.930  0.020  1.080
 MMH  CAX  HAX   single    0.930  0.020  1.080
 MMH  CAW  HAW   single    0.930  0.020  1.080
 MMH  CAV  HAV   single    0.930  0.020  1.080
 MMH  NAR  HNAR  single    0.890  0.020  1.040
 MMH  CAF  HAF   single    0.970  0.020  1.090
 MMH  CAF  HAFA  single    0.970  0.020  1.090
 MMH  CAF  HAFB  single    0.970  0.020  1.090
 MMH  NAB  HNAB  single    0.860  0.020  1.020
 MMH  NAH  HNAH  single    0.890  0.020  1.040
 MMH  CAJ  HAJ   single    0.930  0.020  1.080
 MMH  CAK  HAK   single    0.930  0.020  1.080
 MMH  CAP  HAP   single    0.930  0.020  1.080
 MMH  CAU  HAU   single    0.970  0.020  1.090
 MMH  CAU  HAUA  single    0.970  0.020  1.090
 MMH  CAU  HAUB  single    0.970  0.020  1.090
 MMH  CAN  HAN   single    0.930  0.020  1.080
 MMH  CAM  HAM   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
 MMH  HBCB  CBC  HBCA  108.01  3.000
 MMH  HBCB  CBC  HBC   107.52  3.000
 MMH  HBCA  CBC  HBC   108.78  3.000
 MMH  HBCB  CBC  CBB   109.12  3.000
 MMH  HBCA  CBC  CBB   113.64  3.000
 MMH  HBC   CBC  CBB   109.59  3.000
 MMH  NBA   CBB  OBD   123.90  3.000
 MMH  NBA   CBB  CBC   114.09  3.000
 MMH  OBD   CBB  CBC   122.00  3.000
 MMH  HNBA  NBA  CAY   114.42  3.000
 MMH  HNBA  NBA  CBB   115.79  3.000
 MMH  CAY   NBA  CBB   129.78  3.000
 MMH  CAX   CAY  CAZ   119.27  3.000
 MMH  CAX   CAY  NBA   116.63  3.000
 MMH  CAZ   CAY  NBA   124.09  3.000
 MMH  HAZ   CAZ  CAS   119.23  3.000
 MMH  HAZ   CAZ  CAY   120.56  3.000
 MMH  CAS   CAZ  CAY   120.21  3.000
 MMH  HAX   CAX  CAW   120.02  3.000
 MMH  HAX   CAX  CAY   120.14  3.000
 MMH  CAW   CAX  CAY   119.84  3.000
 MMH  HAW   CAW  CAV   119.22  3.000
 MMH  HAW   CAW  CAX   119.27  3.000
 MMH  CAV   CAW  CAX   121.52  3.000
 MMH  HAV   CAV  CAS   121.49  3.000
 MMH  HAV   CAV  CAW   119.83  3.000
 MMH  CAS   CAV  CAW   118.67  3.000
 MMH  NAR   CAS  CAV   122.48  3.000
 MMH  NAR   CAS  CAZ   117.00  3.000
 MMH  CAV   CAS  CAZ   120.48  3.000
 MMH  HNAR  NAR  CAG   115.79  3.000
 MMH  HNAR  NAR  CAS   114.65  3.000
 MMH  CAG   NAR  CAS   125.91  3.000
 MMH  CAD   CAG  OAQ   122.64  3.000
 MMH  CAD   CAG  NAR   114.64  3.000
 MMH  OAQ   CAG  NAR   122.71  3.000
 MMH  CAC   CAD  CAE   103.95  3.000
 MMH  CAC   CAD  CAG   129.40  3.000
 MMH  CAE   CAD  CAG   126.63  3.000
 MMH  NAA   CAE  CAF   120.89  3.000
 MMH  NAA   CAE  CAD   111.15  3.000
 MMH  CAF   CAE  CAD   127.94  3.000
 MMH  HAFB  CAF  HAFA  108.49  3.000
 MMH  HAFB  CAF  HAF   107.12  3.000
 MMH  HAFA  CAF  HAF   108.31  3.000
 MMH  HAFB  CAF  CAE   111.42  3.000
 MMH  HAFA  CAF  CAE   110.11  3.000
 MMH  HAF   CAF  CAE   111.28  3.000
 MMH  NAB   NAA  CAE   105.62  3.000
 MMH  HNAB  NAB  CAC   126.41  3.000
 MMH  HNAB  NAB  NAA   120.70  3.000
 MMH  CAC   NAB  NAA   112.88  3.000
 MMH  NAH   CAC  NAB   122.47  3.000
 MMH  NAH   CAC  CAD   131.16  3.000
 MMH  NAB   CAC  CAD   106.38  3.000
 MMH  HNAH  NAH  NAI   119.92  3.000
 MMH  HNAH  NAH  CAC   118.59  3.000
 MMH  NAI   NAH  CAC   117.58  3.000
 MMH  CAJ   NAI  NAH   118.29  3.000
 MMH  HAJ   CAJ  CAL   116.76  3.000
 MMH  HAJ   CAJ  NAI   121.57  3.000
 MMH  CAL   CAJ  NAI   121.67  3.000
 MMH  CAM   CAL  CAK   118.11  3.000
 MMH  CAM   CAL  CAJ   122.75  3.000
 MMH  CAK   CAL  CAJ   119.14  3.000
 MMH  HAK   CAK  CAP   119.01  3.000
 MMH  HAK   CAK  CAL   119.76  3.000
 MMH  CAP   CAK  CAL   121.24  3.000
 MMH  HAP   CAP  CAO   119.53  3.000
 MMH  HAP   CAP  CAK   120.34  3.000
 MMH  CAO   CAP  CAK   120.12  3.000
 MMH  CAN   CAO  OAT   124.31  3.000
 MMH  CAN   CAO  CAP   119.29  3.000
 MMH  OAT   CAO  CAP   116.40  3.000
 MMH  CAU   OAT  CAO   118.79  3.000
 MMH  HAUB  CAU  HAUA  108.91  3.000
 MMH  HAUB  CAU  HAU   108.81  3.000
 MMH  HAUA  CAU  HAU   108.80  3.000
 MMH  HAUB  CAU  OAT   111.95  3.000
 MMH  HAUA  CAU  OAT   111.82  3.000
 MMH  HAU   CAU  OAT   106.44  3.000
 MMH  HAN   CAN  CAM   118.72  3.000
 MMH  HAN   CAN  CAO   121.36  3.000
 MMH  CAM   CAN  CAO   119.93  3.000
 MMH  HAM   CAM  CAN   118.88  3.000
 MMH  HAM   CAM  CAL   119.81  3.000
 MMH  CAN   CAM  CAL   121.31  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
 MMH  CONST_01  CAV   CAS  CAZ  CAY     0.00   0.0  0
 MMH  CONST_02  CAV   CAW  CAX  CAY     0.00   0.0  0
 MMH  CONST_03  CAW   CAX  CAY  CAZ     0.00   0.0  0
 MMH  CONST_04  CAW   CAV  CAS  CAZ     0.00   0.0  0
 MMH  CONST_05  CAS   CAZ  CAY  CAX     0.00   0.0  0
 MMH  CONST_06  CAS   CAV  CAW  CAX     0.00   0.0  0
 MMH  CONST_07  NAB   NAA  CAE  CAD     0.00   0.0  0
 MMH  CONST_08  NAA   NAB  CAC  CAD     0.00   0.0  0
 MMH  CONST_09  NAB   CAC  CAD  CAE     0.00   0.0  0
 MMH  CONST_10  CAC   NAB  NAA  CAE     0.00   0.0  0
 MMH  CONST_11  CAC   CAD  CAE  NAA     0.00   0.0  0
 MMH  CONST_12  CAO   CAP  CAK  CAL     0.00   0.0  0
 MMH  CONST_13  CAO   CAN  CAM  CAL     0.00   0.0  0
 MMH  CONST_14  CAN   CAM  CAL  CAK     0.00   0.0  0
 MMH  CONST_15  CAN   CAO  CAP  CAK     0.00   0.0  0
 MMH  CONST_16  CAM   CAL  CAK  CAP     0.00   0.0  0
 MMH  CONST_17  CAM   CAN  CAO  CAP     0.00   0.0  0
 MMH  CONST_18  CAS   CAZ  CAY  NBA   180.00   0.0  0
 MMH  CONST_19  CAW   CAX  CAY  NBA   180.00   0.0  0
 MMH  CONST_20  NAR   CAS  CAZ  CAY   180.00   0.0  0
 MMH  CONST_21  NAR   CAS  CAV  CAW   180.00   0.0  0
 MMH  CONST_22  NAA   CAE  CAD  CAG   180.00   0.0  0
 MMH  CONST_23  NAB   CAC  CAD  CAG   180.00   0.0  0
 MMH  CONST_24  NAH   CAC  CAD  CAE   180.00   0.0  0
 MMH  CONST_25  CAC   CAD  CAE  CAF   180.00   0.0  0
 MMH  CONST_26  NAB   NAA  CAE  CAF   180.00   0.0  0
 MMH  CONST_27  NAH   CAC  NAB  NAA   180.00   0.0  0
 MMH  CONST_28  CAP   CAK  CAL  CAJ   180.00   0.0  0
 MMH  CONST_29  CAN   CAM  CAL  CAJ   180.00   0.0  0
 MMH  CONST_30  OAT   CAO  CAP  CAK   180.00   0.0  0
 MMH  CONST_31  CAM   CAN  CAO  OAT   180.00   0.0  0
 MMH  CONST_32  HAW   CAW  CAX  CAY   180.00   0.0  0
 MMH  CONST_33  HAX   CAX  CAY  CAZ   180.00   0.0  0
 MMH  CONST_34  HAV   CAV  CAS  CAZ   180.00   0.0  0
 MMH  CONST_35  HAZ   CAZ  CAY  CAX   180.00   0.0  0
 MMH  CONST_36  HNAB  NAB  CAC  CAD   180.00   0.0  0
 MMH  CONST_37  HAP   CAP  CAK  CAL   180.00   0.0  0
 MMH  CONST_38  HAN   CAN  CAM  CAL   180.00   0.0  0
 MMH  CONST_39  HAM   CAM  CAL  CAK   180.00   0.0  0
 MMH  CONST_40  HAK   CAK  CAP  CAO   180.00   0.0  0
 MMH  CONST_41  CAD   CAG  NAR  CAS   180.00   0.0  0
 MMH  CONST_42  CAZ   CAY  NBA  CBB     0.00   0.0  0
 MMH  CONST_43  CAX   CAY  NBA  CBB   180.00   0.0  0
 MMH  CONST_46  NAI   NAH  CAC  CAD   180.00   0.0  0
 MMH  CONST_47  NAI   NAH  CAC  NAB     0.00   0.0  0
 MMH  CONST_48  HNBA  NBA  CAY  CAZ   180.00   0.0  0
 MMH  CONST_49  HNAR  NAR  CAS  CAZ     0.00   0.0  0
 MMH  CONST_51  CAY   NBA  CBB  CBC   180.00   0.0  0
 MMH  CONST_52  CAY   NBA  CBB  OBD     0.00   0.0  0
 MMH  CONST_53  OAQ   CAG  NAR  CAS     0.00   0.0  0
 MMH  CONST_54  CAJ   NAI  NAH  CAC   180.00   0.0  0
 MMH  Var_01    CAE   CAD  CAG  NAR  -156.01  30.0  2
 MMH  Var_02    CAK   CAL  CAJ  NAI   178.73  30.0  2
 MMH  Var_03    CAN   CAO  OAT  CAU    -1.21  30.0  2
 MMH  Var_04    HAF   CAF  CAE  CAD    55.13  30.0  2
 MMH  Var_05    CAL   CAJ  NAI  NAH  -179.45   0.0  2
 MMH  Var_06    HAU   CAU  OAT  CAO  -179.40  30.0  3
 MMH  Var_07    HBC   CBC  CBB  OBD    41.93  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
 MMH  plan-1  CAG   0.020
 MMH  plan-1  CAD   0.020
 MMH  plan-1  CAE   0.020
 MMH  plan-1  CAF   0.020
 MMH  plan-1  NAA   0.020
 MMH  plan-1  NAB   0.020
 MMH  plan-1  CAC   0.020
 MMH  plan-1  NAH   0.020
 MMH  plan-1  HNAB  0.020
 MMH  plan-2  NAH   0.020
 MMH  plan-2  NAI   0.020
 MMH  plan-2  CAJ   0.020
 MMH  plan-2  CAL   0.020
 MMH  plan-2  HAJ   0.020
 MMH  plan-3  NBA   0.020
 MMH  plan-3  CAY   0.020
 MMH  plan-3  CAZ   0.020
 MMH  plan-3  CAX   0.020
 MMH  plan-3  CAW   0.020
 MMH  plan-3  CAV   0.020
 MMH  plan-3  CAS   0.020
 MMH  plan-3  NAR   0.020
 MMH  plan-3  HAZ   0.020
 MMH  plan-3  HAX   0.020
 MMH  plan-3  HAW   0.020
 MMH  plan-3  HAV   0.020
 MMH  plan-4  CAJ   0.020
 MMH  plan-4  CAL   0.020
 MMH  plan-4  CAK   0.020
 MMH  plan-4  CAP   0.020
 MMH  plan-4  CAO   0.020
 MMH  plan-4  OAT   0.020
 MMH  plan-4  CAN   0.020
 MMH  plan-4  CAM   0.020
 MMH  plan-4  HAK   0.020
 MMH  plan-4  HAP   0.020
 MMH  plan-4  HAN   0.020
 MMH  plan-4  HAM   0.020
 MMH  plan-5  CBC   0.020
 MMH  plan-5  CBB   0.020
 MMH  plan-5  OBD   0.020
 MMH  plan-5  NBA   0.020
 MMH  plan-5  CAY   0.020
 MMH  plan-5  HNBA  0.020
 MMH  plan-6  CAS   0.020
 MMH  plan-6  NAR   0.020
 MMH  plan-6  CAG   0.020
 MMH  plan-6  OAQ   0.020
 MMH  plan-6  CAD   0.020
 MMH  plan-6  HNAR  0.020
 MMH  plan-7  CAC   0.020
 MMH  plan-7  NAH   0.020
 MMH  plan-7  NAI   0.020
 MMH  plan-7  HNAH  0.020

