# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:13:34 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (3-chloropropyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCCc1ccccc1
#
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
 LT1  LT1  '(3-chloropropyl)benzene  '  ligand  21  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LT1
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
 LT1  C1   C   CH2   0  -0.452  -2.6110  -0.0019  -0.7027
 LT1  C2   C   CH2   0  -0.414  -1.2369   0.0014  -0.0696
 LT1  C3   C   CH2   0  -0.516  -0.1458   0.0031  -1.1441
 LT1  C4   C   CR6   0   0.134   1.2294   0.0074  -0.5366
 LT1  C5   C   CR16  0  -0.309   1.8685   1.2063  -0.2280
 LT1  C6   C   CR16  0  -0.240   3.1215   1.2129   0.3705
 LT1  C7   C   CR16  0  -0.273   3.7568   0.0151   0.6725
 LT1  C8   C   CR16  0  -0.240   3.1298  -1.1865   0.3688
 LT1  C9   C   CR16  0  -0.310   1.8766  -1.1876  -0.2294
 LT1  CL1  CL  CL    0  -0.182  -3.9014  -0.0056   0.5571
 LT1  H1   H   HCH2  0   0.280  -2.7738   0.8825  -1.3161
 LT1  H1A  H   HCH2  0   0.280  -2.7693  -0.8868  -1.3168
 LT1  H2   H   HCH2  0   0.246  -1.1279   0.8811   0.5689
 LT1  H2A  H   HCH2  0   0.246  -1.1242  -0.8774   0.5695
 LT1  H3   H   HCH2  0   0.248  -0.2658  -0.8746  -1.7846
 LT1  H3A  H   HCH2  0   0.248  -0.2704   0.8785  -1.7869
 LT1  H5   H   HCR6  0   0.246   1.3831   2.1467  -0.4624
 LT1  H6   H   HCR6  0   0.253   3.6033   2.1554   0.5977
 LT1  H7   H   HCR6  0   0.253   4.7341   0.0182   1.1380
 LT1  H8   H   HCR6  0   0.253   3.6181  -2.1260   0.5943
 LT1  H9   H   HCR6  0   0.246   1.3974  -2.1308  -0.4650

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
 LT1  C2  C1   single    1.513  0.020  1.513
 LT1  C1  CL1  single    1.803  0.020  1.803
 LT1  C1  H1   single    0.970  0.020  1.090
 LT1  C1  H1A  single    0.970  0.020  1.090
 LT1  C3  C2   single    1.531  0.020  1.531
 LT1  C2  H2   single    0.970  0.020  1.090
 LT1  C2  H2A  single    0.970  0.020  1.090
 LT1  C4  C3   single    1.503  0.020  1.503
 LT1  C3  H3   single    0.970  0.020  1.090
 LT1  C3  H3A  single    0.970  0.020  1.090
 LT1  C5  C4   aromatic  1.393  0.020  1.393
 LT1  C4  C9   aromatic  1.393  0.020  1.393
 LT1  C6  C5   aromatic  1.389  0.020  1.389
 LT1  C5  H5   single    0.930  0.020  1.080
 LT1  C6  C7   aromatic  1.389  0.020  1.389
 LT1  C6  H6   single    0.930  0.020  1.080
 LT1  C7  C8   aromatic  1.389  0.020  1.389
 LT1  C7  H7   single    0.930  0.020  1.080
 LT1  C8  C9   aromatic  1.389  0.020  1.389
 LT1  C8  H8   single    0.930  0.020  1.080
 LT1  C9  H9   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
 LT1  H1A  C1  H1   108.71  3.000
 LT1  H1A  C1  CL1  106.76  3.000
 LT1  H1   C1  CL1  106.76  3.000
 LT1  H1A  C1  C2   111.71  3.000
 LT1  H1   C1  C2   111.70  3.000
 LT1  CL1  C1  C2   110.95  3.000
 LT1  H2A  C2  H2   107.19  3.000
 LT1  H2A  C2  C3   109.75  3.000
 LT1  H2   C2  C3   109.76  3.000
 LT1  H2A  C2  C1   109.68  3.000
 LT1  H2   C2  C1   109.69  3.000
 LT1  C3   C2  C1   110.70  3.000
 LT1  H3A  C3  H3   106.61  3.000
 LT1  H3A  C3  C4   109.86  3.000
 LT1  H3   C3  C4   109.84  3.000
 LT1  H3A  C3  C2   109.40  3.000
 LT1  H3   C3  C2   109.39  3.000
 LT1  C4   C3  C2   111.61  3.000
 LT1  C9   C4  C5   118.43  3.000
 LT1  C9   C4  C3   120.77  3.000
 LT1  C5   C4  C3   120.77  3.000
 LT1  H5   C5  C6   119.55  3.000
 LT1  H5   C5  C4   119.55  3.000
 LT1  C6   C5  C4   120.90  3.000
 LT1  H6   C6  C7   120.10  3.000
 LT1  H6   C6  C5   119.75  3.000
 LT1  C7   C6  C5   120.15  3.000
 LT1  H7   C7  C8   120.27  3.000
 LT1  H7   C7  C6   120.26  3.000
 LT1  C8   C7  C6   119.47  3.000
 LT1  H8   C8  C9   119.75  3.000
 LT1  H8   C8  C7   120.10  3.000
 LT1  C9   C8  C7   120.15  3.000
 LT1  H9   C9  C8   119.56  3.000
 LT1  H9   C9  C4   119.54  3.000
 LT1  C8   C9  C4   120.90  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
 LT1  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 LT1  CONST_02  C7   C8  C9  C4    0.00   0.0  0
 LT1  CONST_03  C8   C9  C4  C5    0.00   0.0  0
 LT1  CONST_04  C8   C7  C6  C5    0.00   0.0  0
 LT1  CONST_05  C9   C4  C5  C6    0.00   0.0  0
 LT1  CONST_06  C9   C8  C7  C6    0.00   0.0  0
 LT1  CONST_07  C6   C5  C4  C3  180.00   0.0  0
 LT1  CONST_08  C8   C9  C4  C3  180.00   0.0  0
 LT1  CONST_09  H6   C6  C5  C4  180.00   0.0  0
 LT1  CONST_10  H8   C8  C9  C4  180.00   0.0  0
 LT1  CONST_11  H9   C9  C4  C5  180.00   0.0  0
 LT1  CONST_12  H7   C7  C6  C5  180.00   0.0  0
 LT1  CONST_13  H5   C5  C6  C7  180.00   0.0  0
 LT1  Var_01    C5   C4  C3  C2  -88.85  30.0  2
 LT1  Var_02    C4   C3  C2  C1  179.96  30.0  1
 LT1  Var_03    CL1  C1  C2  C3  179.94  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
 LT1  plan-1  C3  0.020
 LT1  plan-1  C4  0.020
 LT1  plan-1  C5  0.020
 LT1  plan-1  C6  0.020
 LT1  plan-1  C7  0.020
 LT1  plan-1  C8  0.020
 LT1  plan-1  C9  0.020
 LT1  plan-1  H5  0.020
 LT1  plan-1  H6  0.020
 LT1  plan-1  H7  0.020
 LT1  plan-1  H8  0.020
 LT1  plan-1  H9  0.020

