# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:34:53 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-(quinoxalin-6-yl)-1,2-dihydro-3H-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4nccnc4c3
#
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
 JZO  JZO  4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-(quinoxalin-6-yl)-1,2-dihydro-3H-pyrazol-3-one  ligand  47  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZO
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
 JZO  C1    C  CH3   0  -0.397   7.0104  -1.7568   0.3197
 JZO  O2    O  O2    0  -0.481   5.7157  -1.5088  -0.1676
 JZO  C3    C  CH2   0  -0.210   4.7160  -1.9156   0.7388
 JZO  C4    C  CR6   0   0.108   3.3768  -1.6458   0.1184
 JZO  C5    C  CR16  0  -0.311   2.7941  -2.5803  -0.7322
 JZO  C6    C  CR16  0  -0.225   1.5759  -2.3048  -1.3365
 JZO  C7    C  CR16  0  -0.329   0.9344  -1.0991  -1.0993
 JZO  C8    C  CR6   0   0.080   1.4951  -0.1510  -0.2404
 JZO  C9    C  CR16  0  -0.364   2.7257  -0.4405   0.3529
 JZO  C10   C  CR5   0  -0.340   0.8240   1.1184   0.0302
 JZO  C11   C  CR5   0   0.519  -0.5142   1.3575   0.1868
 JZO  N12   N  NR5   0  -0.344  -0.7447   2.6938   0.2712
 JZO  C13   C  CH3   0  -0.545  -1.7943   3.3119   1.0608
 JZO  N14   N  NR5   0  -0.327   0.4776   3.3143   0.2576
 JZO  C15   C  CH3   0  -0.537   0.5800   4.7439   0.1266
 JZO  C16   C  CR5   0   0.564   1.4855   2.4067   0.0700
 JZO  O17   O  O     0  -0.521   2.6709   2.7012  -0.0717
 JZO  C18   C  CR6   0  -0.022  -1.6163   0.3933   0.2519
 JZO  C19   C  CR16  0  -0.258  -1.5188  -0.7086   1.1370
 JZO  C20   C  CR16  0  -0.289  -2.5177  -1.6366   1.2097
 JZO  C21   C  CR66  0   0.229  -3.6623  -1.5084   0.3941
 JZO  N22   N  N     0  -0.377  -4.6472  -2.4334   0.4677
 JZO  C23   C  CR16  0  -0.110  -5.6760  -2.2622  -0.3124
 JZO  C24   C  CR16  0  -0.112  -5.7751  -1.1639  -1.2027
 JZO  N25   N  N     0  -0.380  -4.8438  -0.2585  -1.2928
 JZO  C26   C  CR66  0   0.251  -3.7631  -0.4107  -0.4917
 JZO  C27   C  CR16  0  -0.339  -2.7219   0.5370  -0.5490
 JZO  H1    H  HCH3  0   0.204   7.2206  -1.1993   1.2405
 JZO  H1A   H  HCH3  0   0.204   7.1746  -2.8211   0.5273
 JZO  H1B   H  HCH3  0   0.235   7.7220  -1.4407  -0.4423
 JZO  H3    H  HCH2  0   0.212   4.8170  -2.9857   0.9683
 JZO  H3A   H  HCH2  0   0.212   4.8090  -1.3736   1.6901
 JZO  H5    H  HCR6  0   0.251   3.2900  -3.5255  -0.9192
 JZO  H6    H  HCR6  0   0.255   1.1242  -3.0292  -2.0017
 JZO  H7    H  HCR6  0   0.250  -0.0063  -0.8915  -1.5927
 JZO  H9    H  HCR6  0   0.243   3.1784   0.2774   1.0255
 JZO  H13   H  HCH3  0   0.263  -1.4699   3.4746   2.0901
 JZO  H13A  H  HCH3  0   0.273  -2.0853   4.2606   0.6164
 JZO  H13B  H  HCH3  0   0.279  -2.6625   2.6610   1.0641
 JZO  H15   H  HCH3  0   0.260   0.2695   5.2555   1.0370
 JZO  H15A  H  HCH3  0   0.274   1.6238   4.9780  -0.0608
 JZO  H15B  H  HCH3  0   0.262  -0.0158   5.1046  -0.7117
 JZO  H19   H  HCR6  0   0.271  -0.6438  -0.8041   1.7659
 JZO  H20   H  HCR6  0   0.276  -2.4522  -2.4765   1.8886
 JZO  H23   H  HCR6  0   0.282  -6.4760  -2.9918  -0.2677
 JZO  H24   H  HCR6  0   0.281  -6.6494  -1.0602  -1.8345
 JZO  H27   H  HCR6  0   0.281  -2.8086   1.3589  -1.2491

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
 JZO  C1   O2    single    1.405  0.020  1.405
 JZO  O2   C3    single    1.409  0.020  1.409
 JZO  C3   C4    single    1.500  0.020  1.500
 JZO  C4   C5    aromatic  1.392  0.020  1.392
 JZO  C4   C9    aromatic  1.390  0.020  1.390
 JZO  C5   C6    aromatic  1.387  0.020  1.387
 JZO  C6   C7    aromatic  1.386  0.020  1.386
 JZO  C7   C8    aromatic  1.397  0.020  1.397
 JZO  C8   C9    aromatic  1.396  0.020  1.396
 JZO  C8   C10   single    1.461  0.020  1.461
 JZO  C10  C11   double    1.368  0.020  1.368
 JZO  C10  C16   single    1.449  0.020  1.449
 JZO  C11  N12   single    1.359  0.020  1.359
 JZO  C11  C18   single    1.466  0.020  1.466
 JZO  N12  C13   single    1.452  0.020  1.452
 JZO  N12  N14   single    1.371  0.020  1.371
 JZO  N14  C15   single    1.439  0.020  1.439
 JZO  N14  C16   single    1.369  0.020  1.369
 JZO  C16  O17   double    1.230  0.020  1.230
 JZO  C18  C19   aromatic  1.417  0.020  1.417
 JZO  C18  C27   aromatic  1.373  0.020  1.373
 JZO  C19  C20   aromatic  1.365  0.020  1.365
 JZO  C20  C21   aromatic  1.411  0.020  1.411
 JZO  C21  N22   aromatic  1.353  0.020  1.353
 JZO  C21  C26   aromatic  1.414  0.020  1.414
 JZO  N22  C23   aromatic  1.302  0.020  1.302
 JZO  C23  C24   aromatic  1.417  0.020  1.417
 JZO  C24  N25   aromatic  1.302  0.020  1.302
 JZO  N25  C26   aromatic  1.354  0.020  1.354
 JZO  C26  C27   aromatic  1.409  0.020  1.409
 JZO  C1   H1    single    0.970  0.020  1.090
 JZO  C1   H1A   single    0.970  0.020  1.090
 JZO  C1   H1B   single    0.970  0.020  1.090
 JZO  C3   H3    single    0.970  0.020  1.090
 JZO  C3   H3A   single    0.970  0.020  1.090
 JZO  C5   H5    single    0.930  0.020  1.080
 JZO  C6   H6    single    0.930  0.020  1.080
 JZO  C7   H7    single    0.930  0.020  1.080
 JZO  C9   H9    single    0.930  0.020  1.080
 JZO  C13  H13   single    0.970  0.020  1.090
 JZO  C13  H13A  single    0.970  0.020  1.090
 JZO  C13  H13B  single    0.970  0.020  1.090
 JZO  C15  H15   single    0.970  0.020  1.090
 JZO  C15  H15A  single    0.970  0.020  1.090
 JZO  C15  H15B  single    0.970  0.020  1.090
 JZO  C19  H19   single    0.930  0.020  1.080
 JZO  C20  H20   single    0.930  0.020  1.080
 JZO  C23  H23   single    0.930  0.020  1.080
 JZO  C24  H24   single    0.930  0.020  1.080
 JZO  C27  H27   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
 JZO  H1B   C1   H1A   108.43  3.000
 JZO  H1B   C1   H1    108.33  3.000
 JZO  H1A   C1   H1    107.80  3.000
 JZO  H1B   C1   O2    107.94  3.000
 JZO  H1A   C1   O2    112.02  3.000
 JZO  H1    C1   O2    112.21  3.000
 JZO  C3    O2   C1    112.30  3.000
 JZO  H3A   C3   H3    106.96  3.000
 JZO  H3A   C3   C4    110.17  3.000
 JZO  H3    C3   C4    110.08  3.000
 JZO  H3A   C3   O2    110.76  3.000
 JZO  H3    C3   O2    110.50  3.000
 JZO  C4    C3   O2    108.38  3.000
 JZO  C9    C4   C5    119.29  3.000
 JZO  C9    C4   C3    120.29  3.000
 JZO  C5    C4   C3    120.39  3.000
 JZO  H5    C5   C6    119.99  3.000
 JZO  H5    C5   C4    119.97  3.000
 JZO  C6    C5   C4    120.04  3.000
 JZO  H6    C6   C7    119.61  3.000
 JZO  H6    C6   C5    120.09  3.000
 JZO  C7    C6   C5    120.30  3.000
 JZO  H7    C7   C8    119.94  3.000
 JZO  H7    C7   C6    119.41  3.000
 JZO  C8    C7   C6    120.65  3.000
 JZO  C10   C8   C9    120.41  3.000
 JZO  C10   C8   C7    121.28  3.000
 JZO  C9    C8   C7    118.31  3.000
 JZO  H9    C9   C8    119.65  3.000
 JZO  H9    C9   C4    118.94  3.000
 JZO  C8    C9   C4    121.40  3.000
 JZO  C16   C10  C11   106.74  3.000
 JZO  C16   C10  C8    124.60  3.000
 JZO  C11   C10  C8    128.47  3.000
 JZO  C18   C11  N12   121.11  3.000
 JZO  C18   C11  C10   128.72  3.000
 JZO  N12   C11  C10   110.17  3.000
 JZO  N14   N12  C13   117.21  3.000
 JZO  N14   N12  C11   107.06  3.000
 JZO  C13   N12  C11   125.12  3.000
 JZO  H13B  C13  H13A  108.09  3.000
 JZO  H13B  C13  H13   108.92  3.000
 JZO  H13A  C13  H13   109.57  3.000
 JZO  H13B  C13  N12   108.95  3.000
 JZO  H13A  C13  N12   110.05  3.000
 JZO  H13   C13  N12   111.20  3.000
 JZO  C16   N14  C15   126.42  3.000
 JZO  C16   N14  N12   110.95  3.000
 JZO  C15   N14  N12   120.93  3.000
 JZO  H15B  C15  H15A  108.75  3.000
 JZO  H15B  C15  H15   109.36  3.000
 JZO  H15A  C15  H15   108.47  3.000
 JZO  H15B  C15  N14   111.09  3.000
 JZO  H15A  C15  N14   107.35  3.000
 JZO  H15   C15  N14   111.72  3.000
 JZO  O17   C16  N14   124.51  3.000
 JZO  O17   C16  C10   130.55  3.000
 JZO  N14   C16  C10   104.90  3.000
 JZO  C27   C18  C19   120.08  3.000
 JZO  C27   C18  C11   120.72  3.000
 JZO  C19   C18  C11   119.19  3.000
 JZO  H19   C19  C20   120.05  3.000
 JZO  H19   C19  C18   119.17  3.000
 JZO  C20   C19  C18   120.77  3.000
 JZO  H20   C20  C21   118.84  3.000
 JZO  H20   C20  C19   121.11  3.000
 JZO  C21   C20  C19   120.05  3.000
 JZO  C26   C21  N22   120.85  3.000
 JZO  C26   C21  C20   119.37  3.000
 JZO  N22   C21  C20   119.78  3.000
 JZO  C23   N22  C21   116.90  3.000
 JZO  H23   C23  C24   119.73  3.000
 JZO  H23   C23  N22   118.03  3.000
 JZO  C24   C23  N22   122.23  3.000
 JZO  H24   C24  N25   118.05  3.000
 JZO  H24   C24  C23   119.79  3.000
 JZO  N25   C24  C23   122.16  3.000
 JZO  C26   N25  C24   116.86  3.000
 JZO  C27   C26  N25   119.36  3.000
 JZO  C27   C26  C21   119.66  3.000
 JZO  N25   C26  C21   120.99  3.000
 JZO  H27   C27  C26   118.52  3.000
 JZO  H27   C27  C18   121.40  3.000
 JZO  C26   C27  C18   120.07  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
 JZO  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 JZO  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 JZO  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 JZO  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 JZO  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 JZO  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 JZO  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 JZO  CONST_08  C21  C26  C27  C18     0.00   0.0  0
 JZO  CONST_09  N25  C26  C27  C18   180.00   0.0  0
 JZO  CONST_10  C26  C27  C18  C19     0.00   0.0  0
 JZO  CONST_11  N22  C21  C20  C19   180.00   0.0  0
 JZO  CONST_12  C26  C21  C20  C19     0.00   0.0  0
 JZO  CONST_13  C27  C18  C19  C20     0.00   0.0  0
 JZO  CONST_14  C23  N22  C21  C20   180.00   0.0  0
 JZO  CONST_15  N25  C26  C21  C20   180.00   0.0  0
 JZO  CONST_16  C27  C26  C21  C20     0.00   0.0  0
 JZO  CONST_17  C24  C23  N22  C21     0.00   0.0  0
 JZO  CONST_18  C24  N25  C26  C21     0.00   0.0  0
 JZO  CONST_19  N25  C26  C21  N22     0.00   0.0  0
 JZO  CONST_20  C27  C26  C21  N22   180.00   0.0  0
 JZO  CONST_21  N25  C24  C23  N22     0.00   0.0  0
 JZO  CONST_22  C26  C21  N22  C23     0.00   0.0  0
 JZO  CONST_23  C26  N25  C24  C23     0.00   0.0  0
 JZO  CONST_24  C27  C26  N25  C24   180.00   0.0  0
 JZO  CONST_25  C10  C8   C9   C4    180.00   0.0  0
 JZO  CONST_26  C10  C8   C7   C6    180.00   0.0  0
 JZO  CONST_27  C20  C19  C18  C11   180.00   0.0  0
 JZO  CONST_28  C26  C27  C18  C11   180.00   0.0  0
 JZO  CONST_29  N12  N14  C16  C10     0.00   0.0  0
 JZO  CONST_30  C6   C5   C4   C3    180.00   0.0  0
 JZO  CONST_31  C8   C9   C4   C3    180.00   0.0  0
 JZO  CONST_32  C15  N14  C16  C10   180.00   0.0  0
 JZO  CONST_33  O17  C16  N14  N12   180.00   0.0  0
 JZO  CONST_34  H6   C6   C5   C4    180.00   0.0  0
 JZO  CONST_35  H9   C9   C4   C5    180.00   0.0  0
 JZO  CONST_36  H7   C7   C6   C5    180.00   0.0  0
 JZO  CONST_37  H5   C5   C6   C7    180.00   0.0  0
 JZO  CONST_38  H19  C19  C18  C11     0.00   0.0  0
 JZO  CONST_39  H27  C27  C18  C11     0.00   0.0  0
 JZO  CONST_40  H20  C20  C19  C18   180.00   0.0  0
 JZO  CONST_41  H23  C23  N22  C21   180.00   0.0  0
 JZO  CONST_42  H24  C24  C23  N22   180.00   0.0  0
 JZO  CONST_43  O17  C16  N14  C15     0.00   0.0  0
 JZO  Var_01    C11  C10  C8   C7     38.09  30.0  2
 JZO  Var_02    C19  C18  C11  C10    50.13  30.0  2
 JZO  Var_03    C5   C4   C3   O2     85.68  30.0  2
 JZO  Var_04    H13  C13  N12  C11    85.99  30.0  3
 JZO  Var_05    H15  C15  N14  N12    72.47  30.0  3
 JZO  Var_06    C4   C3   O2   C1   -178.50  30.0  3
 JZO  Var_07    H1   C1   O2   C3    -62.11  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
 JZO  plan-1  C8   0.020
 JZO  plan-1  C10  0.020
 JZO  plan-1  C11  0.020
 JZO  plan-1  N12  0.020
 JZO  plan-1  C13  0.020
 JZO  plan-1  N14  0.020
 JZO  plan-1  C15  0.020
 JZO  plan-1  C16  0.020
 JZO  plan-1  O17  0.020
 JZO  plan-1  C18  0.020
 JZO  plan-2  C3   0.020
 JZO  plan-2  C4   0.020
 JZO  plan-2  C5   0.020
 JZO  plan-2  C6   0.020
 JZO  plan-2  C7   0.020
 JZO  plan-2  C8   0.020
 JZO  plan-2  C9   0.020
 JZO  plan-2  C10  0.020
 JZO  plan-2  H5   0.020
 JZO  plan-2  H6   0.020
 JZO  plan-2  H7   0.020
 JZO  plan-2  H9   0.020
 JZO  plan-3  C11  0.020
 JZO  plan-3  C18  0.020
 JZO  plan-3  C19  0.020
 JZO  plan-3  C20  0.020
 JZO  plan-3  C21  0.020
 JZO  plan-3  N22  0.020
 JZO  plan-3  C23  0.020
 JZO  plan-3  C24  0.020
 JZO  plan-3  N25  0.020
 JZO  plan-3  C26  0.020
 JZO  plan-3  C27  0.020
 JZO  plan-3  H19  0.020
 JZO  plan-3  H20  0.020
 JZO  plan-3  H23  0.020
 JZO  plan-3  H24  0.020
 JZO  plan-3  H27  0.020

