# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:34:36 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1c2nncc3cc(ccc23)c4cc(ccc4C)C(=O)NC5CC5
#
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
 A17  A17  N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide  ligand  53  30  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A17
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
 A17  C1    C  CR66  0   0.117   1.9311   1.5915   0.8929
 A17  C2    C  CR66  0   0.069   2.5281   0.4105   0.4234
 A17  C3    C  CR16  0  -0.308   1.7505  -0.5014  -0.3143
 A17  C4    C  CR16  0  -0.273   0.4303  -0.2262  -0.5536
 A17  C10   C  CR16  0  -0.120   2.7711   2.4755   1.6127
 A17  C12   C  CR16  0  -0.312  -2.5213   0.1991   0.0056
 A17  C13   C  CR6   0  -0.032  -3.8837   0.3337  -0.2293
 A17  C16   C  CR6   0   0.071  -2.0790   2.3668  -0.9682
 A17  O19   O  O     0  -0.481  -4.4647  -1.5503   1.0882
 A17  C15   C  CR16  0  -0.276  -3.4490   2.4957  -1.1866
 A17  C5    C  CR6   0   0.045  -0.1800   0.9601  -0.0810
 A17  C6    C  CR16  0  -0.352   0.5753   1.8566   0.6391
 A17  N7    N  N     0  -0.271   4.0294   2.2494   1.8411
 A17  N8    N  N     0  -0.261   4.6016   1.1185   1.3966
 A17  C9    C  CR6   0   0.142   3.9088   0.2361   0.7301
 A17  C11   C  CR6   0   0.073  -1.6161   1.1938  -0.3528
 A17  C14   C  CR16  0  -0.286  -4.3444   1.5043  -0.8245
 A17  C18   C  C     0   0.533  -4.7876  -0.7761   0.1992
 A17  C20   C  CH1   0  -0.079  -6.9066  -1.8953  -0.1594
 A17  C21   C  CH2   0  -0.513  -8.3568  -1.5493  -0.2547
 A17  C22   C  CH2   0  -0.483  -7.7293  -1.7904   1.0841
 A17  C23   C  CR6   0   0.010   4.6313  -0.9854   0.2955
 A17  C24   C  CR16  0  -0.265   4.3983  -2.1809   0.9680
 A17  C25   C  CR16  0  -0.263   5.0633  -3.3411   0.5986
 A17  C26   C  CR16  0  -0.242   5.9612  -3.3035  -0.4579
 A17  C27   C  CR16  0  -0.301   6.1859  -2.1127  -1.1350
 A17  C28   C  CR6   0   0.091   5.5314  -0.9372  -0.7749
 A17  C29   C  CH3   0  -0.743   5.7853   0.3378  -1.5260
 A17  N30   N  NH1   0  -0.659  -5.9621  -0.8687  -0.4533
 A17  H3    H  HCR6  0   0.268   2.1927  -1.4099  -0.6996
 A17  H4    H  HCR6  0   0.274  -0.1596  -0.9247  -1.1332
 A17  H6    H  HCR6  0   0.268   0.1354   2.7662   1.0286
 A17  H29   H  HCH3  0   0.252   6.2829   1.0785  -0.8993
 A17  H20   H  HCH1  0   0.268  -6.6168  -2.8937  -0.4725
 A17  H21   H  HCH2  0   0.258  -8.6144  -0.5303  -0.5150
 A17  H24   H  HCR6  0   0.258   3.6947  -2.2025   1.7917
 A17  H22   H  HCH2  0   0.256  -7.9625  -2.7084   1.6074
 A17  H10   H  HCR6  0   0.284   2.3713   3.4055   2.0023
 A17  H12   H  HCR6  0   0.260  -2.1556  -0.7006   0.4849
 A17  H14   H  HCR6  0   0.260  -5.4003   1.6683  -0.9981
 A17  H15   H  HCR6  0   0.260  -3.8236   3.3970  -1.6557
 A17  H17   H  HCH3  0   0.257  -0.9718   4.1765  -0.5994
 A17  H17A  H  HCH3  0   0.252  -0.1980   3.0980  -1.7488
 A17  H17B  H  HCH3  0   0.259  -1.6142   4.0366  -2.2248
 A17  H21A  H  HCH2  0   0.260  -9.0246  -2.2980  -0.6595
 A17  H22A  H  HCH2  0   0.256  -7.5656  -0.9341   1.7251
 A17  H25   H  HCR6  0   0.258   4.8803  -4.2644   1.1322
 A17  H26   H  HCR6  0   0.258   6.4871  -4.2006  -0.7582
 A17  H27   H  HCR6  0   0.253   6.8844  -2.0941  -1.9629
 A17  H29A  H  HCH3  0   0.252   6.4179   0.1581  -2.3936
 A17  H29B  H  HCH3  0   0.244   4.8568   0.7901  -1.8786
 A17  HN30  H  HNH1  0   0.407  -6.0987  -0.3344  -1.2962
 A17  C17   C  CH3   0  -0.751  -1.1636   3.4710  -1.4102

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
 A17  C1   C2    aromatic  1.404  0.020  1.404
 A17  C1   C10   aromatic  1.416  0.020  1.416
 A17  C1   C6    aromatic  1.405  0.020  1.405
 A17  C2   C3    aromatic  1.407  0.020  1.407
 A17  C2   C9    aromatic  1.425  0.020  1.425
 A17  C3   C4    aromatic  1.370  0.020  1.370
 A17  C3   H3    single    0.930  0.020  1.080
 A17  C4   C5    aromatic  1.415  0.020  1.415
 A17  C4   H4    single    0.930  0.020  1.080
 A17  C10  N7    aromatic  1.299  0.020  1.299
 A17  C10  H10   single    0.930  0.020  1.080
 A17  C12  C13   aromatic  1.389  0.020  1.389
 A17  C12  C11   aromatic  1.392  0.020  1.392
 A17  C12  H12   single    0.930  0.020  1.080
 A17  C13  C14   aromatic  1.392  0.020  1.392
 A17  C13  C18   single    1.494  0.020  1.494
 A17  C16  C15   aromatic  1.393  0.020  1.393
 A17  C16  C11   aromatic  1.403  0.020  1.403
 A17  C16  C17   single    1.501  0.020  1.501
 A17  O19  C18   double    1.222  0.020  1.222
 A17  C15  C14   aromatic  1.384  0.020  1.384
 A17  C15  H15   single    0.930  0.020  1.080
 A17  C5   C6    aromatic  1.376  0.020  1.376
 A17  C5   C11   single    1.480  0.020  1.480
 A17  C6   H6    single    0.930  0.020  1.080
 A17  N7   N8    aromatic  1.343  0.020  1.343
 A17  N8   C9    aromatic  1.305  0.020  1.305
 A17  C9   C23   single    1.484  0.020  1.484
 A17  C14  H14   single    0.930  0.020  1.080
 A17  C17  H17   single    0.970  0.020  1.090
 A17  C17  H17A  single    0.970  0.020  1.090
 A17  C17  H17B  single    0.970  0.020  1.090
 A17  C18  N30   single    1.347  0.020  1.347
 A17  C20  C21   single    1.494  0.020  1.494
 A17  C20  C22   single    1.495  0.020  1.495
 A17  C20  N30   single    1.426  0.020  1.426
 A17  C20  H20   single    0.970  0.020  1.090
 A17  C21  C22   single    1.498  0.020  1.498
 A17  C21  H21   single    0.970  0.020  1.090
 A17  C21  H21A  single    0.970  0.020  1.090
 A17  C22  H22   single    0.970  0.020  1.090
 A17  C22  H22A  single    0.970  0.020  1.090
 A17  C23  C24   aromatic  1.391  0.020  1.391
 A17  C23  C28   aromatic  1.399  0.020  1.399
 A17  C24  C25   aromatic  1.387  0.020  1.387
 A17  C24  H24   single    0.930  0.020  1.080
 A17  C25  C26   aromatic  1.387  0.020  1.387
 A17  C25  H25   single    0.930  0.020  1.080
 A17  C26  C27   aromatic  1.388  0.020  1.388
 A17  C26  H26   single    0.930  0.020  1.080
 A17  C27  C28   aromatic  1.393  0.020  1.393
 A17  C27  H27   single    0.930  0.020  1.080
 A17  C28  C29   single    1.501  0.020  1.501
 A17  C29  H29   single    0.970  0.020  1.090
 A17  C29  H29A  single    0.970  0.020  1.090
 A17  C29  H29B  single    0.970  0.020  1.090
 A17  N30  HN30  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
 A17  C6    C1   C10   123.14  3.000
 A17  C6    C1   C2    120.58  3.000
 A17  C10   C1   C2    116.28  3.000
 A17  C9    C2   C3    124.67  3.000
 A17  C9    C2   C1    116.29  3.000
 A17  C3    C2   C1    119.03  3.000
 A17  H3    C3   C4    120.05  3.000
 A17  H3    C3   C2    120.35  3.000
 A17  C4    C3   C2    119.60  3.000
 A17  H4    C4   C5    118.99  3.000
 A17  H4    C4   C3    119.28  3.000
 A17  C5    C4   C3    121.72  3.000
 A17  H10   C10  N7    116.31  3.000
 A17  H10   C10  C1    119.95  3.000
 A17  N7    C10  C1    123.74  3.000
 A17  H12   C12  C11   119.21  3.000
 A17  H12   C12  C13   119.11  3.000
 A17  C11   C12  C13   121.67  3.000
 A17  C18   C13  C14   123.18  3.000
 A17  C18   C13  C12   118.22  3.000
 A17  C14   C13  C12   118.59  3.000
 A17  C17   C16  C11   122.88  3.000
 A17  C17   C16  C15   119.05  3.000
 A17  C11   C16  C15   118.07  3.000
 A17  H15   C15  C14   119.06  3.000
 A17  H15   C15  C16   119.01  3.000
 A17  C14   C15  C16   121.93  3.000
 A17  C11   C5   C6    121.73  3.000
 A17  C11   C5   C4    119.30  3.000
 A17  C6    C5   C4    118.96  3.000
 A17  H6    C6   C5    120.83  3.000
 A17  H6    C6   C1    119.06  3.000
 A17  C5    C6   C1    120.10  3.000
 A17  N8    N7   C10   120.07  3.000
 A17  C9    N8   N7    120.81  3.000
 A17  C23   C9   N8    116.59  3.000
 A17  C23   C9   C2    120.62  3.000
 A17  N8    C9   C2    122.79  3.000
 A17  C5    C11  C16   122.18  3.000
 A17  C5    C11  C12   118.09  3.000
 A17  C16   C11  C12   119.72  3.000
 A17  H14   C14  C15   118.72  3.000
 A17  H14   C14  C13   121.25  3.000
 A17  C15   C14  C13   120.02  3.000
 A17  N30   C18  O19   122.63  3.000
 A17  N30   C18  C13   116.08  3.000
 A17  O19   C18  C13   121.28  3.000
 A17  H20   C20  N30   115.20  3.000
 A17  H20   C20  C22   116.83  3.000
 A17  N30   C20  C22   119.06  3.000
 A17  H20   C20  C21   116.98  3.000
 A17  N30   C20  C21   117.59  3.000
 A17  C22   C20  C21    60.17  3.000
 A17  H21A  C21  H21   114.49  3.000
 A17  H21A  C21  C22   118.79  3.000
 A17  H21   C21  C22   117.77  3.000
 A17  H21A  C21  C20   117.56  3.000
 A17  H21   C21  C20   117.66  3.000
 A17  C22   C21  C20    59.94  3.000
 A17  H22A  C22  H22   114.67  3.000
 A17  H22A  C22  C21   117.74  3.000
 A17  H22   C22  C21   118.59  3.000
 A17  H22A  C22  C20   117.72  3.000
 A17  H22   C22  C20   117.48  3.000
 A17  C21   C22  C20    59.89  3.000
 A17  C28   C23  C24   120.47  3.000
 A17  C28   C23  C9    120.58  3.000
 A17  C24   C23  C9    118.95  3.000
 A17  H24   C24  C25   119.81  3.000
 A17  H24   C24  C23   119.56  3.000
 A17  C25   C24  C23   120.63  3.000
 A17  H25   C25  C26   120.55  3.000
 A17  H25   C25  C24   120.08  3.000
 A17  C26   C25  C24   119.37  3.000
 A17  H26   C26  C27   119.80  3.000
 A17  H26   C26  C25   120.23  3.000
 A17  C27   C26  C25   119.97  3.000
 A17  H27   C27  C28   119.08  3.000
 A17  H27   C27  C26   119.46  3.000
 A17  C28   C27  C26   121.45  3.000
 A17  C29   C28  C27   120.53  3.000
 A17  C29   C28  C23   121.38  3.000
 A17  C27   C28  C23   118.10  3.000
 A17  H29B  C29  H29A  107.77  3.000
 A17  H29B  C29  H29   107.00  3.000
 A17  H29A  C29  H29   107.75  3.000
 A17  H29B  C29  C28   111.70  3.000
 A17  H29A  C29  C28   110.91  3.000
 A17  H29   C29  C28   111.51  3.000
 A17  HN30  N30  C20   117.69  3.000
 A17  HN30  N30  C18   119.16  3.000
 A17  C20   N30  C18   121.83  3.000
 A17  H17B  C17  H17A  108.18  3.000
 A17  H17B  C17  H17   107.01  3.000
 A17  H17A  C17  H17   107.24  3.000
 A17  H17B  C17  C16   110.49  3.000
 A17  H17A  C17  C16   112.35  3.000
 A17  H17   C17  C16   111.34  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
 A17  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 A17  CONST_02  N8    C9   C2   C1      0.00   0.0  0
 A17  CONST_03  C23   C9   C2   C1    180.00   0.0  0
 A17  CONST_04  N8    N7   C10  C1      0.00   0.0  0
 A17  CONST_05  C4    C5   C6   C1      0.00   0.0  0
 A17  CONST_06  C11   C5   C6   C1    180.00   0.0  0
 A17  CONST_07  N7    C10  C1   C2      0.00   0.0  0
 A17  CONST_08  C5    C6   C1   C2      0.00   0.0  0
 A17  CONST_09  C5    C4   C3   C2      0.00   0.0  0
 A17  CONST_10  N7    N8   C9   C2      0.00   0.0  0
 A17  CONST_13  C10   C1   C2   C3    180.00   0.0  0
 A17  CONST_14  C6    C1   C2   C3      0.00   0.0  0
 A17  CONST_15  N8    C9   C2   C3    180.00   0.0  0
 A17  CONST_16  C23   C9   C2   C3      0.00   0.0  0
 A17  CONST_17  C6    C5   C4   C3      0.00   0.0  0
 A17  CONST_18  C11   C5   C4   C3    180.00   0.0  0
 A17  CONST_19  C9    C2   C3   C4    180.00   0.0  0
 A17  CONST_22  C9    C2   C1   C10     0.00   0.0  0
 A17  CONST_23  C5    C6   C1   C10   180.00   0.0  0
 A17  CONST_24  C9    N8   N7   C10     0.00   0.0  0
 A17  CONST_25  C15   C14  C13  C12     0.00   0.0  0
 A17  CONST_26  C15   C16  C11  C12     0.00   0.0  0
 A17  CONST_28  C16   C11  C12  C13     0.00   0.0  0
 A17  CONST_29  C5    C11  C12  C13   180.00   0.0  0
 A17  CONST_30  C16   C15  C14  C13     0.00   0.0  0
 A17  CONST_32  C5    C11  C16  C15   180.00   0.0  0
 A17  CONST_33  C9    C2   C1   C6    180.00   0.0  0
 A17  CONST_34  N7    C10  C1   C6    180.00   0.0  0
 A17  CONST_35  C23   C9   N8   N7    180.00   0.0  0
 A17  CONST_38  C25   C24  C23  C9    180.00   0.0  0
 A17  CONST_39  C27   C28  C23  C9    180.00   0.0  0
 A17  CONST_40  C14   C13  C12  C11     0.00   0.0  0
 A17  CONST_41  C14   C15  C16  C11     0.00   0.0  0
 A17  CONST_42  C26   C25  C24  C23     0.00   0.0  0
 A17  CONST_43  C26   C27  C28  C23     0.00   0.0  0
 A17  CONST_44  C27   C28  C23  C24     0.00   0.0  0
 A17  CONST_45  C27   C26  C25  C24     0.00   0.0  0
 A17  CONST_46  C28   C23  C24  C25     0.00   0.0  0
 A17  CONST_47  C28   C27  C26  C25     0.00   0.0  0
 A17  CONST_48  C17   C16  C11  C12   180.00   0.0  0
 A17  CONST_49  C18   C13  C14  C15   180.00   0.0  0
 A17  CONST_50  C17   C16  C11  C5      0.00   0.0  0
 A17  CONST_51  C29   C28  C23  C9      0.00   0.0  0
 A17  CONST_52  C18   C13  C12  C11   180.00   0.0  0
 A17  CONST_53  C17   C16  C15  C14   180.00   0.0  0
 A17  CONST_54  C29   C28  C23  C24   180.00   0.0  0
 A17  CONST_55  C29   C28  C27  C26   180.00   0.0  0
 A17  CONST_56  H3    C3   C2   C1    180.00   0.0  0
 A17  CONST_57  H10   C10  C1   C2    180.00   0.0  0
 A17  CONST_58  H6    C6   C1   C2    180.00   0.0  0
 A17  CONST_59  H4    C4   C3   C2    180.00   0.0  0
 A17  CONST_60  H14   C14  C13  C12   180.00   0.0  0
 A17  CONST_61  H15   C15  C14  C13   180.00   0.0  0
 A17  CONST_62  H12   C12  C11  C16   180.00   0.0  0
 A17  CONST_63  H24   C24  C23  C9      0.00   0.0  0
 A17  CONST_64  H25   C25  C24  C23   180.00   0.0  0
 A17  CONST_65  H27   C27  C28  C23   180.00   0.0  0
 A17  CONST_66  H26   C26  C25  C24   180.00   0.0  0
 A17  CONST_67  C20   N30  C18  C13   180.00   0.0  0
 A17  CONST_68  C20   N30  C18  O19     0.00   0.0  0
 A17  CONST_69  HN30  N30  C18  C13     0.00   0.0  0
 A17  Var_01    N30   C20  C22  C21   106.99  30.0  1
 A17  Var_02    H22   C22  C21  C20  -106.94  30.0  1
 A17  Var_03    O19   C18  C13  C12    23.79  30.0  2
 A17  Var_04    C21   C20  N30  C18   145.05  30.0  1
 A17  Var_05    H17   C17  C16  C15    93.71  30.0  2
 A17  Var_06    H29   C29  C28  C23    66.75  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 A17  chir_01  C20  C21  C22  N30  both

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
 A17  plan-1  C12   0.020
 A17  plan-1  C13   0.020
 A17  plan-1  C16   0.020
 A17  plan-1  C15   0.020
 A17  plan-1  C5    0.020
 A17  plan-1  C11   0.020
 A17  plan-1  C14   0.020
 A17  plan-1  C18   0.020
 A17  plan-1  H12   0.020
 A17  plan-1  H14   0.020
 A17  plan-1  H15   0.020
 A17  plan-1  C17   0.020
 A17  plan-2  C9    0.020
 A17  plan-2  C23   0.020
 A17  plan-2  C24   0.020
 A17  plan-2  C25   0.020
 A17  plan-2  C26   0.020
 A17  plan-2  C27   0.020
 A17  plan-2  C28   0.020
 A17  plan-2  C29   0.020
 A17  plan-2  H24   0.020
 A17  plan-2  H25   0.020
 A17  plan-2  H26   0.020
 A17  plan-2  H27   0.020
 A17  plan-3  C1    0.020
 A17  plan-3  C2    0.020
 A17  plan-3  C3    0.020
 A17  plan-3  C4    0.020
 A17  plan-3  C10   0.020
 A17  plan-3  C5    0.020
 A17  plan-3  C6    0.020
 A17  plan-3  N7    0.020
 A17  plan-3  N8    0.020
 A17  plan-3  C9    0.020
 A17  plan-3  C11   0.020
 A17  plan-3  C23   0.020
 A17  plan-3  H3    0.020
 A17  plan-3  H4    0.020
 A17  plan-3  H6    0.020
 A17  plan-3  H10   0.020
 A17  plan-4  C13   0.020
 A17  plan-4  O19   0.020
 A17  plan-4  C18   0.020
 A17  plan-4  C20   0.020
 A17  plan-4  N30   0.020
 A17  plan-4  HN30  0.020

