# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:11:38 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
#
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
 P1Z  P1Z  4-butyl-1,2-diphenylpyrazolidine-3,5-dione  ligand  43  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_P1Z
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
 P1Z  C16   C  CR16  0  -0.254  -3.0370  -1.4205   2.0322
 P1Z  C17   C  CR16  0  -0.261  -1.9125  -0.8600   1.4460
 P1Z  C12   C  CR6   0   0.304  -1.5755  -1.2108   0.1434
 P1Z  C13   C  CR16  0  -0.282  -2.3542  -2.1107  -0.5712
 P1Z  C14   C  CR16  0  -0.256  -3.4665  -2.6798   0.0329
 P1Z  C15   C  CR16  0  -0.252  -3.8130  -2.3354   1.3320
 P1Z  C8    C  CR16  0  -0.256  -1.9471   3.7583   0.4583
 P1Z  C9    C  CR16  0  -0.252  -2.8971   3.7102  -0.5525
 P1Z  C10   C  CR16  0  -0.255  -2.9144   2.6347  -1.4315
 P1Z  C11   C  CR16  0  -0.259  -1.9805   1.6167  -1.3134
 P1Z  C6    C  CR6   0   0.302  -1.0345   1.6740  -0.2959
 P1Z  C7    C  CR16  0  -0.280  -1.0203   2.7350   0.5988
 P1Z  C21   C  CH3   0  -0.662   6.6858  -0.0374   0.8185
 P1Z  C20   C  CH2   0  -0.422   5.3781  -0.8117   0.9012
 P1Z  C18   C  CH2   0  -0.416   2.9824  -0.9877   0.1289
 P1Z  N2    N  NR5   0  -0.433  -0.4259  -0.6610  -0.4743
 P1Z  C3    C  CR5   0   0.588   0.6827  -1.4017  -0.7930
 P1Z  C4    C  CR15  0  -0.597   1.8693  -0.4698  -0.7931
 P1Z  C5    C  CR5   0   0.586   1.2750   0.8573  -0.3973
 P1Z  N1    N  NR5   0  -0.431  -0.0622   0.6537  -0.1559
 P1Z  O3    O  O     0  -0.430   0.6827  -2.5961  -0.9714
 P1Z  O5    O  O     0  -0.429   1.8191   1.9339  -0.3370
 P1Z  H16   H  HCR6  0   0.266  -3.2995  -1.1456   3.0451
 P1Z  H17   H  HCR6  0   0.273  -1.3040  -0.1592   2.0026
 P1Z  H13   H  HCR6  0   0.272  -2.1041  -2.3567  -1.5939
 P1Z  H14   H  HCR6  0   0.265  -4.0697  -3.3853  -0.5228
 P1Z  H15   H  HCR6  0   0.263  -4.6864  -2.7737   1.7962
 P1Z  H8    H  HCR6  0   0.265  -1.9324   4.5885   1.1516
 P1Z  H9    H  HCR6  0   0.263  -3.6248   4.5043  -0.6529
 P1Z  H10   H  HCR6  0   0.266  -3.6523   2.5892  -2.2212
 P1Z  H11   H  HCR6  0   0.273  -1.9877   0.7892  -2.0106
 P1Z  H7    H  HCR6  0   0.272  -0.3019   2.7578   1.4066
 P1Z  H211  H  HCH3  0   0.217   6.5537   0.9953   1.1470
 P1Z  H212  H  HCH3  0   0.228   7.4573  -0.4867   1.4445
 P1Z  H213  H  HCH3  0   0.217   7.0647  -0.0112  -0.2048
 P1Z  H201  H  HCH2  0   0.215   5.5447  -1.8494   0.5969
 P1Z  H202  H  HCH2  0   0.216   5.0393  -0.8496   1.9410
 P1Z  H191  H  HCH2  0   0.229   4.1234   0.8377   0.3364
 P1Z  H192  H  HCH2  0   0.219   4.6147  -0.1727  -1.0075
 P1Z  H181  H  HCH2  0   0.254   3.1719  -2.0273  -0.1489
 P1Z  H182  H  HCH2  0   0.245   2.6224  -1.0013   1.1616
 P1Z  H4    H  HCR5  0   0.348   2.2594  -0.3750  -1.8135
 P1Z  C19   C  CH2   0  -0.415   4.2823  -0.2002   0.0355

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
 P1Z  C16  C17   aromatic  1.386  0.020  1.386
 P1Z  C16  C15   aromatic  1.389  0.020  1.389
 P1Z  C16  H16   single    0.930  0.020  1.080
 P1Z  C17  C12   aromatic  1.390  0.020  1.390
 P1Z  C17  H17   single    0.930  0.020  1.080
 P1Z  C12  C13   aromatic  1.388  0.020  1.388
 P1Z  C12  N2    single    1.416  0.020  1.416
 P1Z  C13  C14   aromatic  1.388  0.020  1.388
 P1Z  C13  H13   single    0.930  0.020  1.080
 P1Z  C14  C15   aromatic  1.388  0.020  1.388
 P1Z  C14  H14   single    0.930  0.020  1.080
 P1Z  C15  H15   single    0.930  0.020  1.080
 P1Z  C8   C9    aromatic  1.388  0.020  1.388
 P1Z  C8   C7    aromatic  1.388  0.020  1.388
 P1Z  C8   H8    single    0.930  0.020  1.080
 P1Z  C9   C10   aromatic  1.389  0.020  1.389
 P1Z  C9   H9    single    0.930  0.020  1.080
 P1Z  C10  C11   aromatic  1.387  0.020  1.387
 P1Z  C10  H10   single    0.930  0.020  1.080
 P1Z  C11  C6    aromatic  1.390  0.020  1.390
 P1Z  C11  H11   single    0.930  0.020  1.080
 P1Z  C6   C7    aromatic  1.388  0.020  1.388
 P1Z  C6   N1    single    1.416  0.020  1.416
 P1Z  C7   H7    single    0.930  0.020  1.080
 P1Z  C21  C20   single    1.522  0.020  1.522
 P1Z  C21  H211  single    0.970  0.020  1.090
 P1Z  C21  H212  single    0.970  0.020  1.090
 P1Z  C21  H213  single    0.970  0.020  1.090
 P1Z  C20  C19   single    1.525  0.020  1.525
 P1Z  C20  H201  single    0.970  0.020  1.090
 P1Z  C20  H202  single    0.970  0.020  1.090
 P1Z  C19  C18   single    1.523  0.020  1.523
 P1Z  C19  H191  single    0.970  0.020  1.090
 P1Z  C19  H192  single    0.970  0.020  1.090
 P1Z  C18  C4    single    1.535  0.020  1.535
 P1Z  C18  H181  single    0.970  0.020  1.090
 P1Z  C18  H182  single    0.970  0.020  1.090
 P1Z  N2   C3    single    1.371  0.020  1.371
 P1Z  N2   N1    single    1.401  0.020  1.401
 P1Z  C3   C4    single    1.509  0.020  1.509
 P1Z  C3   O3    double    1.208  0.020  1.208
 P1Z  C4   C5    single    1.507  0.020  1.507
 P1Z  C4   H4    single    0.970  0.020  1.090
 P1Z  C5   N1    single    1.374  0.020  1.374
 P1Z  C5   O5    double    1.208  0.020  1.208

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
 P1Z  H16   C16  C15   120.24  3.000
 P1Z  H16   C16  C17   119.34  3.000
 P1Z  C15   C16  C17   120.41  3.000
 P1Z  H17   C17  C12   120.60  3.000
 P1Z  H17   C17  C16   120.02  3.000
 P1Z  C12   C17  C16   119.38  3.000
 P1Z  N2    C12  C13   118.85  3.000
 P1Z  N2    C12  C17   120.49  3.000
 P1Z  C13   C12  C17   120.66  3.000
 P1Z  H13   C13  C14   120.25  3.000
 P1Z  H13   C13  C12   120.32  3.000
 P1Z  C14   C13  C12   119.43  3.000
 P1Z  H14   C14  C15   120.22  3.000
 P1Z  H14   C14  C13   119.39  3.000
 P1Z  C15   C14  C13   120.38  3.000
 P1Z  H15   C15  C14   120.18  3.000
 P1Z  H15   C15  C16   120.10  3.000
 P1Z  C14   C15  C16   119.72  3.000
 P1Z  H8    C8   C7    119.47  3.000
 P1Z  H8    C8   C9    120.18  3.000
 P1Z  C7    C8   C9    120.35  3.000
 P1Z  H9    C9   C10   120.08  3.000
 P1Z  H9    C9   C8    120.17  3.000
 P1Z  C10   C9   C8    119.75  3.000
 P1Z  H10   C10  C11   119.40  3.000
 P1Z  H10   C10  C9    120.20  3.000
 P1Z  C11   C10  C9    120.40  3.000
 P1Z  H11   C11  C6    120.50  3.000
 P1Z  H11   C11  C10   120.14  3.000
 P1Z  C6    C11  C10   119.36  3.000
 P1Z  N1    C6   C7    118.68  3.000
 P1Z  N1    C6   C11   120.64  3.000
 P1Z  C7    C6   C11   120.67  3.000
 P1Z  H7    C7   C6    120.29  3.000
 P1Z  H7    C7   C8    120.26  3.000
 P1Z  C6    C7   C8    119.44  3.000
 P1Z  H213  C21  H212  107.61  3.000
 P1Z  H213  C21  H211  107.55  3.000
 P1Z  H212  C21  H211  107.61  3.000
 P1Z  H213  C21  C20   111.18  3.000
 P1Z  H212  C21  C20   111.53  3.000
 P1Z  H211  C21  C20   111.16  3.000
 P1Z  H202  C20  H201  106.17  3.000
 P1Z  H202  C20  C19   109.33  3.000
 P1Z  H201  C20  C19   109.38  3.000
 P1Z  H202  C20  C21   109.59  3.000
 P1Z  H201  C20  C21   109.67  3.000
 P1Z  C19   C20  C21   112.50  3.000
 P1Z  H182  C18  H181  106.57  3.000
 P1Z  H182  C18  C4    109.43  3.000
 P1Z  H181  C18  C4    107.11  3.000
 P1Z  H182  C18  C19   110.20  3.000
 P1Z  H181  C18  C19   109.17  3.000
 P1Z  C4    C18  C19   114.06  3.000
 P1Z  N1    N2   C3    110.49  3.000
 P1Z  N1    N2   C12   118.43  3.000
 P1Z  C3    N2   C12   123.24  3.000
 P1Z  O3    C3   C4    127.65  3.000
 P1Z  O3    C3   N2    124.66  3.000
 P1Z  C4    C3   N2    107.60  3.000
 P1Z  H4    C4   C5    107.97  3.000
 P1Z  H4    C4   C3    109.47  3.000
 P1Z  C5    C4   C3    103.52  3.000
 P1Z  H4    C4   C18   109.28  3.000
 P1Z  C5    C4   C18   115.17  3.000
 P1Z  C3    C4   C18   111.21  3.000
 P1Z  O5    C5   N1    124.18  3.000
 P1Z  O5    C5   C4    128.35  3.000
 P1Z  N1    C5   C4    107.43  3.000
 P1Z  C5    N1   N2    110.60  3.000
 P1Z  C5    N1   C6    122.96  3.000
 P1Z  N2    N1   C6    118.39  3.000
 P1Z  H192  C19  H191  106.42  3.000
 P1Z  H192  C19  C18   109.30  3.000
 P1Z  H191  C19  C18   110.51  3.000
 P1Z  H192  C19  C20   109.43  3.000
 P1Z  H191  C19  C20   109.23  3.000
 P1Z  C18   C19  C20   111.80  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
 P1Z  CONST_01  C13   C12  C17  C16     0.00   0.0  0
 P1Z  CONST_02  C13   C14  C15  C16     0.00   0.0  0
 P1Z  CONST_03  C14   C15  C16  C17     0.00   0.0  0
 P1Z  CONST_04  C14   C13  C12  C17     0.00   0.0  0
 P1Z  CONST_05  C15   C16  C17  C12     0.00   0.0  0
 P1Z  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 P1Z  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 P1Z  CONST_08  C11   C6   C7   C8      0.00   0.0  0
 P1Z  CONST_09  C6    C7   C8   C9      0.00   0.0  0
 P1Z  CONST_10  C6    C11  C10  C9      0.00   0.0  0
 P1Z  CONST_11  C7    C8   C9   C10     0.00   0.0  0
 P1Z  CONST_12  C7    C6   C11  C10     0.00   0.0  0
 P1Z  CONST_13  N2    C12  C17  C16   180.00   0.0  0
 P1Z  CONST_14  N2    C12  C13  C14   180.00   0.0  0
 P1Z  CONST_15  N1    C6   C7   C8    180.00   0.0  0
 P1Z  CONST_16  N1    C6   C11  C10   180.00   0.0  0
 P1Z  CONST_19  C4    C5   N1   N2      0.00   0.0  0
 P1Z  CONST_20  N1    N2   C3   C4      0.00   0.0  0
 P1Z  CONST_23  O5    C5   N1   N2    180.00   0.0  0
 P1Z  CONST_24  O3    C3   N2   N1    180.00   0.0  0
 P1Z  CONST_25  H14   C14  C15  C16   180.00   0.0  0
 P1Z  CONST_26  H15   C15  C16  C17   180.00   0.0  0
 P1Z  CONST_27  H13   C13  C12  C17   180.00   0.0  0
 P1Z  CONST_28  H16   C16  C17  C12   180.00   0.0  0
 P1Z  CONST_29  H17   C17  C12  C13   180.00   0.0  0
 P1Z  CONST_30  H10   C10  C9   C8    180.00   0.0  0
 P1Z  CONST_31  H7    C7   C8   C9    180.00   0.0  0
 P1Z  CONST_32  H11   C11  C10  C9    180.00   0.0  0
 P1Z  CONST_33  H8    C8   C9   C10   180.00   0.0  0
 P1Z  CONST_34  H9    C9   C10  C11   180.00   0.0  0
 P1Z  Var_01    C3    N2   C12  C17   112.17  30.0  2
 P1Z  Var_02    N2    N1   C6   C11   -34.48  30.0  2
 P1Z  Var_03    C4    C18  C19  C20  -176.25  30.0  3
 P1Z  Var_04    C18   C19  C20  C21   179.94  30.0  3
 P1Z  Var_05    H211  C21  C20  C19    59.78  30.0  3

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
 P1Z  chir_01  C4  C18  C3  C5  negativ

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
 P1Z  plan-1  C16  0.020
 P1Z  plan-1  C17  0.020
 P1Z  plan-1  C12  0.020
 P1Z  plan-1  C13  0.020
 P1Z  plan-1  C14  0.020
 P1Z  plan-1  C15  0.020
 P1Z  plan-1  N2   0.020
 P1Z  plan-1  H16  0.020
 P1Z  plan-1  H17  0.020
 P1Z  plan-1  H13  0.020
 P1Z  plan-1  H14  0.020
 P1Z  plan-1  H15  0.020
 P1Z  plan-2  C8   0.020
 P1Z  plan-2  C9   0.020
 P1Z  plan-2  C10  0.020
 P1Z  plan-2  C11  0.020
 P1Z  plan-2  C6   0.020
 P1Z  plan-2  C7   0.020
 P1Z  plan-2  N1   0.020
 P1Z  plan-2  H8   0.020
 P1Z  plan-2  H9   0.020
 P1Z  plan-2  H10  0.020
 P1Z  plan-2  H11  0.020
 P1Z  plan-2  H7   0.020
 P1Z  plan-3  C12  0.020
 P1Z  plan-3  C6   0.020
 P1Z  plan-3  N2   0.020
 P1Z  plan-3  C3   0.020
 P1Z  plan-3  C4   0.020
 P1Z  plan-3  C5   0.020
 P1Z  plan-3  N1   0.020
 P1Z  plan-3  O3   0.020
 P1Z  plan-3  O5   0.020

