# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:37:02 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-(2-phenylethyl)-2,3-dihydrophthalazine-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NN(CCc2ccccc2)C(=O)c3ccccc13
#
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
 I06  I06  2-(2-phenylethyl)-2,3-dihydrophthalazine-1,4-dione  ligand  34  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I06
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
 I06  C7    C  CR16  0  -0.232   1.6752  -0.3019  -4.7101
 I06  C8    C  CR16  0  -0.276   1.8771   0.0251  -3.3822
 I06  C9    C  CR66  0  -0.030   0.7860   0.1527  -2.5255
 I06  C10   C  CR66  0  -0.049  -0.5038  -0.0531  -3.0144
 I06  C11   C  CR16  0  -0.274  -0.7021  -0.3841  -4.3518
 I06  C12   C  CR16  0  -0.235   0.3857  -0.5078  -5.1958
 I06  C13   C  CR6   0   0.563   1.0220   0.4768  -1.1056
 I06  O13   O  OC    0  -0.479   2.1428   0.5930  -0.6288
 I06  N14   N  NR6   0  -0.339  -0.0886   0.6358  -0.3492
 I06  N15   N  NR16  0  -0.509  -1.3535   0.3989  -0.8446
 I06  C16   C  CR6   0   0.531  -1.6634   0.0979  -2.1215
 I06  O16   O  OC    0  -0.472  -2.8255  -0.0264  -2.4803
 I06  CA    C  CH2   0  -0.334  -0.0204   0.7498   1.0970
 I06  CB    C  CH2   0  -0.524  -0.0792  -0.6122   1.7943
 I06  CG    C  CR6   0   0.126  -0.0269  -0.4393   3.2858
 I06  CD1   C  CR16  0  -0.307  -1.1964  -0.3854   4.0398
 I06  CD2   C  CR16  0  -0.302   1.1956  -0.2831   3.9361
 I06  CE1   C  CR16  0  -0.239  -1.1475  -0.1855   5.4132
 I06  CE2   C  CR16  0  -0.240   1.2491  -0.0814   5.3084
 I06  CZ    C  CR16  0  -0.269   0.0763  -0.0330   6.0515
 I06  H71   H  HCR6  0   0.276   2.5234  -0.3987  -5.3742
 I06  H81   H  HCR6  0   0.271   2.8782   0.1816  -3.0056
 I06  H111  H  HCR6  0   0.273  -1.7052  -0.5420  -4.7234
 I06  H121  H  HCR6  0   0.276   0.2340  -0.7645  -6.2356
 I06  H15   H  HNR6  0   0.432  -2.1025   0.6535  -0.2145
 I06  HA1   H  HCH2  0   0.289   0.9028   1.2674   1.3428
 I06  HA2   H  HCH2  0   0.282  -0.8399   1.3915   1.4271
 I06  HB1   H  HCH2  0   0.261  -0.9952  -1.1324   1.5067
 I06  HB2   H  HCH2  0   0.265   0.7594  -1.2216   1.4519
 I06  HD11  H  HCR6  0   0.249  -2.1552  -0.5102   3.5495
 I06  HD21  H  HCR6  0   0.249   2.1146  -0.3251   3.3621
 I06  HE11  H  HCR6  0   0.255  -2.0656  -0.1510   5.9855
 I06  HE21  H  HCR6  0   0.255   2.2069   0.0368   5.7988
 I06  HZ1   H  HCR6  0   0.256   0.1169   0.1184   7.1223

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
 I06  C7   C8    aromatic  1.382  0.020  1.382
 I06  C7   C12   aromatic  1.393  0.020  1.393
 I06  C7   H71   single    0.930  0.020  1.080
 I06  C8   C9    aromatic  1.393  0.020  1.393
 I06  C8   H81   single    0.930  0.020  1.080
 I06  C9   C10   aromatic  1.395  0.020  1.395
 I06  C9   C13   aromatic  1.476  0.020  1.476
 I06  C10  C11   aromatic  1.392  0.020  1.392
 I06  C10  C16   aromatic  1.471  0.020  1.471
 I06  C11  C12   aromatic  1.382  0.020  1.382
 I06  C11  H111  single    0.930  0.020  1.080
 I06  C12  H121  single    0.930  0.020  1.080
 I06  C13  O13   double    1.224  0.020  1.224
 I06  C13  N14   aromatic  1.353  0.020  1.353
 I06  N14  N15   aromatic  1.379  0.020  1.379
 I06  N14  CA    single    1.452  0.020  1.452
 I06  N15  C16   aromatic  1.348  0.020  1.348
 I06  N15  H15   single    0.860  0.020  1.020
 I06  C16  O16   double    1.223  0.020  1.223
 I06  CA   CB    single    1.531  0.020  1.531
 I06  CA   HA1   single    0.970  0.020  1.090
 I06  CA   HA2   single    0.970  0.020  1.090
 I06  CB   CG    single    1.502  0.020  1.502
 I06  CB   HB1   single    0.970  0.020  1.090
 I06  CB   HB2   single    0.970  0.020  1.090
 I06  CG   CD1   aromatic  1.393  0.020  1.393
 I06  CG   CD2   aromatic  1.393  0.020  1.393
 I06  CD1  CE1   aromatic  1.389  0.020  1.389
 I06  CD1  HD11  single    0.930  0.020  1.080
 I06  CD2  CE2   aromatic  1.388  0.020  1.388
 I06  CD2  HD21  single    0.930  0.020  1.080
 I06  CE1  CZ    aromatic  1.389  0.020  1.389
 I06  CE1  HE11  single    0.930  0.020  1.080
 I06  CE2  CZ    aromatic  1.389  0.020  1.389
 I06  CE2  HE21  single    0.930  0.020  1.080
 I06  CZ   HZ1   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
 I06  H71   C7   C12  119.90  3.000
 I06  H71   C7   C8   119.76  3.000
 I06  C12   C7   C8   120.34  3.000
 I06  H81   C8   C9   119.86  3.000
 I06  H81   C8   C7   120.27  3.000
 I06  C9    C8   C7   119.87  3.000
 I06  C13   C9   C10  121.18  3.000
 I06  C13   C9   C8   119.12  3.000
 I06  C10   C9   C8   119.69  3.000
 I06  C16   C10  C11  119.68  3.000
 I06  C16   C10  C9   120.07  3.000
 I06  C11   C10  C9   120.24  3.000
 I06  H111  C11  C12  120.47  3.000
 I06  H111  C11  C10  119.80  3.000
 I06  C12   C11  C10  119.72  3.000
 I06  H121  C12  C11  119.85  3.000
 I06  H121  C12  C7   120.00  3.000
 I06  C11   C12  C7   120.15  3.000
 I06  N14   C13  O13  121.53  3.000
 I06  N14   C13  C9   115.62  3.000
 I06  O13   C13  C9   122.85  3.000
 I06  CA    N14  N15  114.48  3.000
 I06  CA    N14  C13  121.82  3.000
 I06  N15   N14  C13  122.14  3.000
 I06  H15   N15  C16  118.43  3.000
 I06  H15   N15  N14  114.35  3.000
 I06  C16   N15  N14  126.12  3.000
 I06  O16   C16  N15  121.28  3.000
 I06  O16   C16  C10  124.10  3.000
 I06  N15   C16  C10  114.62  3.000
 I06  HA2   CA   HA1  106.81  3.000
 I06  HA2   CA   CB   110.87  3.000
 I06  HA1   CA   CB   110.69  3.000
 I06  HA2   CA   N14  108.18  3.000
 I06  HA1   CA   N14  107.61  3.000
 I06  CB    CA   N14  112.45  3.000
 I06  HB2   CB   HB1  107.21  3.000
 I06  HB2   CB   CG   110.42  3.000
 I06  HB1   CB   CG   110.21  3.000
 I06  HB2   CB   CA   108.91  3.000
 I06  HB1   CB   CA   109.63  3.000
 I06  CG    CB   CA   110.39  3.000
 I06  CD2   CG   CD1  118.67  3.000
 I06  CD2   CG   CB   120.45  3.000
 I06  CD1   CG   CB   120.84  3.000
 I06  HD11  CD1  CE1  119.67  3.000
 I06  HD11  CD1  CG   119.57  3.000
 I06  CE1   CD1  CG   120.76  3.000
 I06  HD21  CD2  CE2  119.76  3.000
 I06  HD21  CD2  CG   119.48  3.000
 I06  CE2   CD2  CG   120.76  3.000
 I06  HE11  CE1  CZ   120.06  3.000
 I06  HE11  CE1  CD1  119.84  3.000
 I06  CZ    CE1  CD1  120.10  3.000
 I06  HE21  CE2  CZ   120.05  3.000
 I06  HE21  CE2  CD2  119.86  3.000
 I06  CZ    CE2  CD2  120.09  3.000
 I06  HZ1   CZ   CE2  120.16  3.000
 I06  HZ1   CZ   CE1  120.21  3.000
 I06  CE2   CZ   CE1  119.62  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
 I06  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 I06  CONST_02  C13   C9   C8   C7    180.00   0.0  0
 I06  CONST_03  C10   C11  C12  C7      0.00   0.0  0
 I06  CONST_04  C11   C12  C7   C8      0.00   0.0  0
 I06  CONST_05  C11   C10  C9   C8      0.00   0.0  0
 I06  CONST_06  C16   C10  C9   C8    180.00   0.0  0
 I06  CONST_07  N14   C13  C9   C8    180.00   0.0  0
 I06  CONST_08  C12   C7   C8   C9      0.00   0.0  0
 I06  CONST_09  C12   C11  C10  C9      0.00   0.0  0
 I06  CONST_10  N15   C16  C10  C9      0.00   0.0  0
 I06  CONST_11  N15   N14  C13  C9      0.00   0.0  0
 I06  CONST_12  N14   C13  C9   C10     0.00   0.0  0
 I06  CONST_13  N14   N15  C16  C10     0.00   0.0  0
 I06  CONST_14  C13   C9   C10  C11   180.00   0.0  0
 I06  CONST_15  N15   C16  C10  C11   180.00   0.0  0
 I06  CONST_16  C16   C10  C11  C12   180.00   0.0  0
 I06  CONST_17  C16   C10  C9   C13     0.00   0.0  0
 I06  CONST_18  C16   N15  N14  C13     0.00   0.0  0
 I06  CONST_19  CZ    CE1  CD1  CG      0.00   0.0  0
 I06  CONST_20  CZ    CE2  CD2  CG      0.00   0.0  0
 I06  CONST_21  CE2   CD2  CG   CD1     0.00   0.0  0
 I06  CONST_22  CE2   CZ   CE1  CD1     0.00   0.0  0
 I06  CONST_23  CE1   CD1  CG   CD2     0.00   0.0  0
 I06  CONST_24  CE1   CZ   CE2  CD2     0.00   0.0  0
 I06  CONST_25  O13   C13  C9   C8      0.00   0.0  0
 I06  CONST_26  O16   C16  C10  C9    180.00   0.0  0
 I06  CONST_27  CA    N14  C13  C9    180.00   0.0  0
 I06  CONST_28  O13   C13  C9   C10   180.00   0.0  0
 I06  CONST_29  O16   C16  C10  C11     0.00   0.0  0
 I06  CONST_30  N15   N14  C13  O13   180.00   0.0  0
 I06  CONST_31  O16   C16  N15  N14   180.00   0.0  0
 I06  CONST_32  CA    N14  N15  C16   180.00   0.0  0
 I06  CONST_33  CE1   CD1  CG   CB    180.00   0.0  0
 I06  CONST_34  CE2   CD2  CG   CB    180.00   0.0  0
 I06  CONST_35  H111  C11  C12  C7    180.00   0.0  0
 I06  CONST_36  H121  C12  C7   C8    180.00   0.0  0
 I06  CONST_37  H71   C7   C8   C9    180.00   0.0  0
 I06  CONST_38  H81   C8   C9   C10   180.00   0.0  0
 I06  CONST_39  H15   N15  C16  C10   180.00   0.0  0
 I06  CONST_40  HE11  CE1  CD1  CG    180.00   0.0  0
 I06  CONST_41  HE21  CE2  CD2  CG    180.00   0.0  0
 I06  CONST_42  HD21  CD2  CG   CD1   180.00   0.0  0
 I06  CONST_43  HZ1   CZ   CE1  CD1   180.00   0.0  0
 I06  CONST_44  HD11  CD1  CG   CD2   180.00   0.0  0
 I06  CONST_45  CA    N14  C13  O13     0.00   0.0  0
 I06  Var_01    CB    CA   N14  C13   -88.56  30.0  2
 I06  Var_02    CG    CB   CA   N14  -179.12  30.0  3
 I06  Var_03    CD1   CG   CB   CA     94.69  30.0  2

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
 I06  plan-1  CB    0.020
 I06  plan-1  CG    0.020
 I06  plan-1  CD1   0.020
 I06  plan-1  CD2   0.020
 I06  plan-1  CE1   0.020
 I06  plan-1  CE2   0.020
 I06  plan-1  CZ    0.020
 I06  plan-1  HD11  0.020
 I06  plan-1  HD21  0.020
 I06  plan-1  HE11  0.020
 I06  plan-1  HE21  0.020
 I06  plan-1  HZ1   0.020
 I06  plan-2  C7    0.020
 I06  plan-2  C8    0.020
 I06  plan-2  C9    0.020
 I06  plan-2  C10   0.020
 I06  plan-2  C11   0.020
 I06  plan-2  C12   0.020
 I06  plan-2  C13   0.020
 I06  plan-2  O13   0.020
 I06  plan-2  N14   0.020
 I06  plan-2  N15   0.020
 I06  plan-2  C16   0.020
 I06  plan-2  O16   0.020
 I06  plan-2  CA    0.020
 I06  plan-2  H71   0.020
 I06  plan-2  H81   0.020
 I06  plan-2  H111  0.020
 I06  plan-2  H121  0.020
 I06  plan-2  H15   0.020

