# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:42:28 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1-chloro-4-methylphthalazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnc(Cl)c2ccccc12
#
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
 MT0  MT0  1-chloro-4-methylphthalazine  ligand  19  12  .  2022-07-25  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_MT0
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
 MT0  C1    C   CH3   0  -0.752   2.5921   2.0672  -0.0158
 MT0  C2    C   CR6   0   0.225   1.2419   1.4297  -0.0283
 MT0  N3    N   N     0  -0.283   0.2131   2.2292  -0.0603
 MT0  N4    N   N     0  -0.249  -1.0370   1.7379  -0.0732
 MT0  C5    C   CR6   0   0.067  -1.2355   0.4670  -0.0547
 MT0  CL6   CL  CL    0  -0.087  -2.8889  -0.0380  -0.0724
 MT0  C7    C   CR66  0   0.190  -0.2082  -0.5147  -0.0209
 MT0  C8    C   CR16  0  -0.293  -0.4144  -1.9045  -0.0025
 MT0  C9    C   CR16  0  -0.237   0.6685  -2.7460   0.0311
 MT0  C10   C   CR16  0  -0.228   1.9758  -2.2314   0.0475
 MT0  C11   C   CR16  0  -0.321   2.1926  -0.8769   0.0285
 MT0  C12   C   CR66  0   0.069   1.0988   0.0069  -0.0061
 MT0  H11C  H   HCH3  0   0.262   3.1534   1.7780   0.8738
 MT0  H12C  H   HCH3  0   0.263   3.1788   1.7596  -0.8824
 MT0  H13C  H   HCH3  0   0.270   2.4966   3.1500  -0.0281
 MT0  H8    H   HCR6  0   0.270  -1.4169  -2.3083  -0.0149
 MT0  H9    H   HCR6  0   0.281   0.5167  -3.8167   0.0457
 MT0  H10   H   HCR6  0   0.280   2.8155  -2.9123   0.0750
 MT0  H11   H   HCR6  0   0.276   3.2031  -0.4916   0.0423

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
 MT0  C1   C2    single    1.493  0.020  1.493
 MT0  C2   N3    aromatic  1.303  0.020  1.303
 MT0  C2   C12   aromatic  1.430  0.020  1.430
 MT0  N3   N4    aromatic  1.343  0.020  1.343
 MT0  N4   C5    aromatic  1.286  0.020  1.286
 MT0  C5   CL6   single    1.729  0.020  1.729
 MT0  C5   C7    aromatic  1.421  0.020  1.421
 MT0  C7   C8    aromatic  1.405  0.020  1.405
 MT0  C7   C12   aromatic  1.407  0.020  1.407
 MT0  C8   C9    aromatic  1.372  0.020  1.372
 MT0  C9   C10   aromatic  1.405  0.020  1.405
 MT0  C10  C11   aromatic  1.372  0.020  1.372
 MT0  C11  C12   aromatic  1.407  0.020  1.407
 MT0  C1   H11C  single    0.970  0.020  1.090
 MT0  C1   H12C  single    0.970  0.020  1.090
 MT0  C1   H13C  single    0.970  0.020  1.090
 MT0  C8   H8    single    0.930  0.020  1.080
 MT0  C9   H9    single    0.930  0.020  1.080
 MT0  C10  H10   single    0.930  0.020  1.080
 MT0  C11  H11   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
 MT0  H13C  C1   H12C  108.61  3.000
 MT0  H13C  C1   H11C  108.57  3.000
 MT0  H12C  C1   H11C  107.23  3.000
 MT0  H13C  C1   C2    110.23  3.000
 MT0  H12C  C1   C2    111.06  3.000
 MT0  H11C  C1   C2    111.04  3.000
 MT0  C12   C2   N3    122.12  3.000
 MT0  C12   C2   C1    121.00  3.000
 MT0  N3    C2   C1    116.88  3.000
 MT0  N4    N3   C2    120.70  3.000
 MT0  C5    N4   N3    120.31  3.000
 MT0  C7    C5   CL6   119.32  3.000
 MT0  C7    C5   N4    124.83  3.000
 MT0  CL6   C5   N4    115.84  3.000
 MT0  C12   C7   C8    120.18  3.000
 MT0  C12   C7   C5    114.55  3.000
 MT0  C8    C7   C5    125.27  3.000
 MT0  H8    C8   C9    120.22  3.000
 MT0  H8    C8   C7    120.36  3.000
 MT0  C9    C8   C7    119.42  3.000
 MT0  H9    C9   C10   119.54  3.000
 MT0  H9    C9   C8    119.79  3.000
 MT0  C10   C9   C8    120.67  3.000
 MT0  H10   C10  C11   119.95  3.000
 MT0  H10   C10  C9    119.48  3.000
 MT0  C11   C10  C9    120.56  3.000
 MT0  H11   C11  C12   120.20  3.000
 MT0  H11   C11  C10   119.94  3.000
 MT0  C12   C11  C10   119.85  3.000
 MT0  C11   C12  C7    119.31  3.000
 MT0  C11   C12  C2    123.20  3.000
 MT0  C7    C12  C2    117.48  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
 MT0  CONST_01  C5    N4   N3   C2     0.00   0.0  0
 MT0  CONST_02  C5    C7   C12  C2     0.00   0.0  0
 MT0  CONST_03  C8    C7   C12  C2   180.00   0.0  0
 MT0  CONST_04  C10   C11  C12  C2   180.00   0.0  0
 MT0  CONST_05  C7    C12  C2   N3     0.00   0.0  0
 MT0  CONST_06  C11   C12  C2   N3   180.00   0.0  0
 MT0  CONST_07  C7    C5   N4   N3     0.00   0.0  0
 MT0  CONST_08  C12   C2   N3   N4     0.00   0.0  0
 MT0  CONST_09  C8    C7   C5   N4   180.00   0.0  0
 MT0  CONST_10  C12   C7   C5   N4     0.00   0.0  0
 MT0  CONST_11  C9    C8   C7   C5   180.00   0.0  0
 MT0  CONST_12  C11   C12  C7   C5   180.00   0.0  0
 MT0  CONST_13  C10   C9   C8   C7     0.00   0.0  0
 MT0  CONST_14  C10   C11  C12  C7     0.00   0.0  0
 MT0  CONST_15  C11   C12  C7   C8     0.00   0.0  0
 MT0  CONST_16  C11   C10  C9   C8     0.00   0.0  0
 MT0  CONST_17  C12   C7   C8   C9     0.00   0.0  0
 MT0  CONST_18  C12   C11  C10  C9     0.00   0.0  0
 MT0  CONST_19  N4    N3   C2   C1   180.00   0.0  0
 MT0  CONST_20  C7    C12  C2   C1   180.00   0.0  0
 MT0  CONST_21  C11   C12  C2   C1     0.00   0.0  0
 MT0  CONST_22  CL6   C5   N4   N3   180.00   0.0  0
 MT0  CONST_23  C8    C7   C5   CL6    0.00   0.0  0
 MT0  CONST_24  C12   C7   C5   CL6  180.00   0.0  0
 MT0  CONST_25  H11   C11  C12  C2     0.00   0.0  0
 MT0  CONST_26  H8    C8   C7   C5     0.00   0.0  0
 MT0  CONST_27  H9    C9   C8   C7   180.00   0.0  0
 MT0  CONST_28  H10   C10  C9   C8   180.00   0.0  0
 MT0  Var_01    H11C  C1   C2   N3   120.82  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
 MT0  plan-1  C1   0.020
 MT0  plan-1  C2   0.020
 MT0  plan-1  N3   0.020
 MT0  plan-1  N4   0.020
 MT0  plan-1  C5   0.020
 MT0  plan-1  CL6  0.020
 MT0  plan-1  C7   0.020
 MT0  plan-1  C8   0.020
 MT0  plan-1  C9   0.020
 MT0  plan-1  C10  0.020
 MT0  plan-1  C11  0.020
 MT0  plan-1  C12  0.020
 MT0  plan-1  H8   0.020
 MT0  plan-1  H9   0.020
 MT0  plan-1  H10  0.020
 MT0  plan-1  H11  0.020

