# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:52:11 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-ethyl-4-methyl-phthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1N=C(C)c2ccccc2C1=O
#
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
 F04  F04  2-ethyl-4-methyl-phthalazin-1-one  ligand  26  14  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F04
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
 F04  C1    C  CH3   0  -0.666  -3.6843  -0.2102   0.9960
 F04  C2    C  CH2   0  -0.295  -3.0332  -0.0417  -0.3657
 F04  N3    N  NR6   0  -0.362  -1.5824   0.0908  -0.2764
 F04  C4    C  CR6   0   0.554  -0.7990  -1.0272  -0.2064
 F04  O5    O  O     0  -0.483  -1.2799  -2.1526  -0.2525
 F04  C6    C  CR66  0  -0.040   0.6336  -0.7616  -0.0777
 F04  C7    C  CR16  0  -0.276   1.5376  -1.8245  -0.0221
 F04  C8    C  CR16  0  -0.245   2.8866  -1.5689   0.1034
 F04  C9    C  CR16  0  -0.228   3.3483  -0.2517   0.1769
 F04  C10   C  CR16  0  -0.328   2.4626   0.8037   0.1249
 F04  C11   C  CR66  0   0.089   1.0896   0.5582  -0.0036
 F04  C12   C  CR6   0   0.194   0.1045   1.6131  -0.0628
 F04  N13   N  N     0  -0.242  -1.1494   1.3594  -0.1881
 F04  C14   C  CH3   0  -0.748   0.5082   3.0498   0.0188
 F04  H11C  H  HCH3  0   0.232  -3.4685   0.6398   1.6435
 F04  H12C  H  HCH3  0   0.239  -4.7661  -0.2767   0.8804
 F04  H13C  H  HCH3  0   0.235  -3.3435  -1.1185   1.4917
 F04  H21C  H  HCH2  0   0.256  -3.2673  -0.8839  -1.0134
 F04  H22C  H  HCH2  0   0.259  -3.3962   0.8595  -0.8556
 F04  H7    H  HCR6  0   0.265   1.1751  -2.8417  -0.0787
 F04  H8    H  HCR6  0   0.272   3.5910  -2.3886   0.1458
 F04  H9    H  HCR6  0   0.273   4.4084  -0.0596   0.2745
 F04  H10   H  HCR6  0   0.269   2.8324   1.8186   0.1832
 F04  H141  H  HCH3  0   0.254   1.2165   3.3062  -0.7705
 F04  H142  H  HCH3  0   0.266  -0.3629   3.6931  -0.0788
 F04  H143  H  HCH3  0   0.256   0.9928   3.2695   0.9716

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
 F04  C1   C2    single    1.519  0.020  1.519
 F04  C2   N3    single    1.460  0.020  1.460
 F04  N3   C4    single    1.367  0.020  1.367
 F04  N3   N13   single    1.343  0.020  1.343
 F04  C4   O5    double    1.225  0.020  1.225
 F04  C4   C6    single    1.463  0.020  1.463
 F04  C6   C7    aromatic  1.396  0.020  1.396
 F04  C6   C11   aromatic  1.398  0.020  1.398
 F04  C7   C8    aromatic  1.379  0.020  1.379
 F04  C8   C9    aromatic  1.398  0.020  1.398
 F04  C9   C10   aromatic  1.379  0.020  1.379
 F04  C10  C11   aromatic  1.401  0.020  1.401
 F04  C11  C12   single    1.445  0.020  1.445
 F04  C12  N13   double    1.285  0.020  1.285
 F04  C12  C14   single    1.495  0.020  1.495
 F04  C1   H11C  single    0.970  0.020  1.090
 F04  C1   H12C  single    0.970  0.020  1.090
 F04  C1   H13C  single    0.970  0.020  1.090
 F04  C2   H21C  single    0.970  0.020  1.090
 F04  C2   H22C  single    0.970  0.020  1.090
 F04  C7   H7    single    0.930  0.020  1.080
 F04  C8   H8    single    0.930  0.020  1.080
 F04  C9   H9    single    0.930  0.020  1.080
 F04  C10  H10   single    0.930  0.020  1.080
 F04  C14  H141  single    0.970  0.020  1.090
 F04  C14  H142  single    0.970  0.020  1.090
 F04  C14  H143  single    0.970  0.020  1.090

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
 F04  H13C  C1   H12C  107.93  3.000
 F04  H13C  C1   H11C  108.53  3.000
 F04  H12C  C1   H11C  107.88  3.000
 F04  H13C  C1   C2    111.49  3.000
 F04  H12C  C1   C2    109.71  3.000
 F04  H11C  C1   C2    111.17  3.000
 F04  H22C  C2   H21C  107.53  3.000
 F04  H22C  C2   N3    106.50  3.000
 F04  H21C  C2   N3    108.70  3.000
 F04  H22C  C2   C1    110.64  3.000
 F04  H21C  C2   C1    110.83  3.000
 F04  N3    C2   C1    112.42  3.000
 F04  N13   N3   C4    125.75  3.000
 F04  N13   N3   C2    114.21  3.000
 F04  C4    N3   C2    119.90  3.000
 F04  C6    C4   O5    123.69  3.000
 F04  C6    C4   N3    114.67  3.000
 F04  O5    C4   N3    121.64  3.000
 F04  C11   C6   C7    120.34  3.000
 F04  C11   C6   C4    119.70  3.000
 F04  C7    C6   C4    119.96  3.000
 F04  H7    C7   C8    120.48  3.000
 F04  H7    C7   C6    119.79  3.000
 F04  C8    C7   C6    119.73  3.000
 F04  H8    C8   C9    119.80  3.000
 F04  H8    C8   C7    120.02  3.000
 F04  C9    C8   C7    120.18  3.000
 F04  H9    C9   C10   119.80  3.000
 F04  H9    C9   C8    119.72  3.000
 F04  C10   C9   C8    120.48  3.000
 F04  H10   C10  C11   120.29  3.000
 F04  H10   C10  C9    119.77  3.000
 F04  C11   C10  C9    119.94  3.000
 F04  C12   C11  C10   122.97  3.000
 F04  C12   C11  C6    117.69  3.000
 F04  C10   C11  C6    119.33  3.000
 F04  C14   C12  N13   117.29  3.000
 F04  C14   C12  C11   121.03  3.000
 F04  N13   C12  C11   121.67  3.000
 F04  C12   N13  N3    120.48  3.000
 F04  H143  C14  H142  108.36  3.000
 F04  H143  C14  H141  107.22  3.000
 F04  H142  C14  H141  108.43  3.000
 F04  H143  C14  C12   111.17  3.000
 F04  H142  C14  C12   110.33  3.000
 F04  H141  C14  C12   111.21  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
 F04  CONST_01  C9    C8   C7   C6     0.00   0.0  0
 F04  CONST_02  C9    C10  C11  C6     0.00   0.0  0
 F04  CONST_03  C10   C11  C6   C7     0.00   0.0  0
 F04  CONST_04  C10   C9   C8   C7     0.00   0.0  0
 F04  CONST_05  C11   C6   C7   C8     0.00   0.0  0
 F04  CONST_06  C11   C10  C9   C8     0.00   0.0  0
 F04  CONST_07  N13   N3   C4   C6     0.00   0.0  0
 F04  CONST_08  C6    C4   N3   C2   180.00   0.0  0
 F04  CONST_09  N13   N3   C4   O5   180.00   0.0  0
 F04  CONST_10  H7    C7   C6   C4     0.00   0.0  0
 F04  CONST_11  H8    C8   C7   C6   180.00   0.0  0
 F04  CONST_12  H10   C10  C11  C6   180.00   0.0  0
 F04  CONST_13  H9    C9   C8   C7   180.00   0.0  0
 F04  CONST_14  O5    C4   N3   C2     0.00   0.0  0
 F04  Var_01    C4    N3   C2   C1    84.19  30.0  3
 F04  Var_02    H141  C14  C12  C11   57.61  30.0  3
 F04  Var_03    H11C  C1   C2   N3    59.18  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
 F04  plan-1  C2   0.020
 F04  plan-1  N3   0.020
 F04  plan-1  C4   0.020
 F04  plan-1  O5   0.020
 F04  plan-1  C6   0.020
 F04  plan-1  C7   0.020
 F04  plan-1  C8   0.020
 F04  plan-1  C9   0.020
 F04  plan-1  C10  0.020
 F04  plan-1  C11  0.020
 F04  plan-1  C12  0.020
 F04  plan-1  N13  0.020
 F04  plan-1  C14  0.020
 F04  plan-1  H7   0.020
 F04  plan-1  H8   0.020
 F04  plan-1  H9   0.020
 F04  plan-1  H10  0.020

