# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:14:42 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: phthalazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc2cnncc2c1
#
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
 4FT  4FT  'phthalazine              '  ligand  16  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FT
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
 4FT  C4   C  CR16  0  -0.108  -1.2168  -1.3463  -0.0252
 4FT  C5   C  CR66  0   0.083   0.0550  -0.7213  -0.0008
 4FT  C6   C  CR66  0   0.083   0.0497   0.6824   0.0198
 4FT  C7   C  CR16  0  -0.301   1.2648   1.3908   0.0452
 4FT  C8   C  CR16  0  -0.240   2.4459   0.6939   0.0494
 4FT  C9   C  CR16  0  -0.240   2.4513  -0.7156   0.0287
 4FT  C10  C  CR16  0  -0.301   1.2754  -1.4209   0.0040
 4FT  N3   N  N     0  -0.264  -2.3453  -0.7010  -0.0285
 4FT  N2   N  N     0  -0.264  -2.3504   0.6451  -0.0083
 4FT  C1   C  CR16  0  -0.107  -1.2267   1.2984   0.0140
 4FT  H1   H  HCR6  0   0.284  -1.2859  -2.4290  -0.0424
 4FT  H2   H  HCR6  0   0.271   1.2581   2.4731   0.0613
 4FT  H3   H  HCR6  0   0.276   3.3870   1.2271   0.0698
 4FT  H4   H  HCR6  0   0.276   3.3965  -1.2418   0.0332
 4FT  H5   H  HCR6  0   0.271   1.2768  -2.5032  -0.0117
 4FT  H6   H  HCR6  0   0.284  -1.3035   2.3806   0.0290

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
 4FT  C7   C8   aromatic  1.371  0.020  1.371
 4FT  C7   C6   aromatic  1.407  0.020  1.407
 4FT  C8   C9   aromatic  1.410  0.020  1.410
 4FT  C1   C6   aromatic  1.417  0.020  1.417
 4FT  C1   N2   aromatic  1.300  0.020  1.300
 4FT  C6   C5   aromatic  1.404  0.020  1.404
 4FT  N2   N3   aromatic  1.346  0.020  1.346
 4FT  C9   C10  aromatic  1.371  0.020  1.371
 4FT  C5   C10  aromatic  1.407  0.020  1.407
 4FT  C5   C4   aromatic  1.417  0.020  1.417
 4FT  N3   C4   aromatic  1.300  0.020  1.300
 4FT  C4   H1   single    0.930  0.020  1.080
 4FT  C7   H2   single    0.930  0.020  1.080
 4FT  C8   H3   single    0.930  0.020  1.080
 4FT  C9   H4   single    0.930  0.020  1.080
 4FT  C10  H5   single    0.930  0.020  1.080
 4FT  C1   H6   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
 4FT  H1   C4   N3   116.11  3.000
 4FT  H1   C4   C5   119.83  3.000
 4FT  N3   C4   C5   124.06  3.000
 4FT  C10  C5   C6   120.03  3.000
 4FT  C10  C5   C4   124.00  3.000
 4FT  C6   C5   C4   115.97  3.000
 4FT  C1   C6   C7   123.99  3.000
 4FT  C1   C6   C5   115.97  3.000
 4FT  C7   C6   C5   120.04  3.000
 4FT  H2   C7   C8   120.89  3.000
 4FT  H2   C7   C6   119.90  3.000
 4FT  C8   C7   C6   119.21  3.000
 4FT  H3   C8   C9   119.32  3.000
 4FT  H3   C8   C7   119.93  3.000
 4FT  C9   C8   C7   120.76  3.000
 4FT  H4   C9   C10  119.94  3.000
 4FT  H4   C9   C8   119.32  3.000
 4FT  C10  C9   C8   120.75  3.000
 4FT  H5   C10  C9   120.89  3.000
 4FT  H5   C10  C5   119.89  3.000
 4FT  C9   C10  C5   119.22  3.000
 4FT  N2   N3   C4   119.97  3.000
 4FT  C1   N2   N3   119.96  3.000
 4FT  H6   C1   N2   116.12  3.000
 4FT  H6   C1   C6   119.82  3.000
 4FT  N2   C1   C6   124.07  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
 4FT  CONST_01  C7   C6   C5   C4   180.00  0.0  0
 4FT  CONST_02  C1   C6   C5   C4     0.00  0.0  0
 4FT  CONST_03  C9   C10  C5   C4   180.00  0.0  0
 4FT  CONST_04  C1   N2   N3   C4     0.00  0.0  0
 4FT  CONST_05  C8   C7   C6   C5     0.00  0.0  0
 4FT  CONST_06  N2   C1   C6   C5     0.00  0.0  0
 4FT  CONST_07  C8   C9   C10  C5     0.00  0.0  0
 4FT  CONST_08  N2   N3   C4   C5     0.00  0.0  0
 4FT  CONST_09  C9   C8   C7   C6     0.00  0.0  0
 4FT  CONST_10  N3   N2   C1   C6     0.00  0.0  0
 4FT  CONST_11  C9   C10  C5   C6     0.00  0.0  0
 4FT  CONST_12  N3   C4   C5   C6     0.00  0.0  0
 4FT  CONST_13  C10  C9   C8   C7     0.00  0.0  0
 4FT  CONST_14  N2   C1   C6   C7   180.00  0.0  0
 4FT  CONST_15  C10  C5   C6   C7     0.00  0.0  0
 4FT  CONST_16  C1   C6   C7   C8   180.00  0.0  0
 4FT  CONST_17  C1   C6   C5   C10  180.00  0.0  0
 4FT  CONST_18  N3   C4   C5   C10  180.00  0.0  0
 4FT  CONST_19  H5   C10  C5   C4     0.00  0.0  0
 4FT  CONST_20  H2   C7   C6   C5   180.00  0.0  0
 4FT  CONST_21  H6   C1   C6   C5   180.00  0.0  0
 4FT  CONST_22  H4   C9   C10  C5   180.00  0.0  0
 4FT  CONST_23  H3   C8   C7   C6   180.00  0.0  0
 4FT  CONST_24  H1   C4   C5   C6   180.00  0.0  0

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
 4FT  plan-1  C4   0.020
 4FT  plan-1  C5   0.020
 4FT  plan-1  C6   0.020
 4FT  plan-1  C7   0.020
 4FT  plan-1  C8   0.020
 4FT  plan-1  C9   0.020
 4FT  plan-1  C10  0.020
 4FT  plan-1  N3   0.020
 4FT  plan-1  N2   0.020
 4FT  plan-1  C1   0.020
 4FT  plan-1  H1   0.020
 4FT  plan-1  H2   0.020
 4FT  plan-1  H3   0.020
 4FT  plan-1  H4   0.020
 4FT  plan-1  H5   0.020
 4FT  plan-1  H6   0.020

