# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:55:40 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-(3,4-dichlorophenyl)ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(Cl)c(Cl)c1
#
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
 42J  42J  2-(3,4-dichlorophenyl)ethanamine  ligand  20  11  .  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_42J
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
 42J  CL1  CL  CL    0  -0.102  -1.8567  -1.9589   0.1048
 42J  C6   C   CR6   0   0.023  -0.8202  -0.5917  -0.0670
 42J  C5   C   CR6   0  -0.022  -1.3280   0.6977   0.0415
 42J  CL   CL  CL    0  -0.103  -3.0031   0.9634   0.3479
 42J  C4   C   CR16  0  -0.199  -0.4756   1.7815  -0.1037
 42J  C3   C   CR16  0  -0.309   0.8711   1.5753  -0.3536
 42J  C7   C   CR16  0  -0.270   0.5286  -0.7902  -0.3179
 42J  C2   C   CR6   0   0.126   1.3928   0.2895  -0.4662
 42J  C1   C   CH2   0  -0.515   2.8591   0.0603  -0.6896
 42J  C    C   CH2   0  -0.269   3.6071  -0.1269   0.6295
 42J  N    N   NH2   0  -0.799   5.0204  -0.3603   0.3819
 42J  H1   H   HCR6  0   0.286  -0.8680   2.7862  -0.0226
 42J  H2   H   HCR6  0   0.265   1.5227   2.4328  -0.4659
 42J  H3   H   HCR6  0   0.279   0.9056  -1.8020  -0.4024
 42J  H4   H   HCH2  0   0.247   3.0120  -0.8240  -1.3120
 42J  H5   H   HCH2  0   0.246   3.2858   0.9093  -1.2306
 42J  H6   H   HCH2  0   0.202   3.4065   0.7376   1.2783
 42J  H7   H   HCH2  0   0.224   3.1984  -0.9993   1.1453
 42J  H8   H   HNH2  0   0.341   5.4492   0.4954   0.0509
 42J  H9   H   HNH2  0   0.350   5.4842  -0.5757   1.2551

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
 42J  CL   C5  single    1.724  0.020  1.724
 42J  C5   C4  aromatic  1.387  0.020  1.387
 42J  C5   C6  aromatic  1.390  0.020  1.390
 42J  C4   C3  aromatic  1.385  0.020  1.385
 42J  CL1  C6  single    1.724  0.020  1.724
 42J  C6   C7  aromatic  1.386  0.020  1.386
 42J  C3   C2  aromatic  1.392  0.020  1.392
 42J  C7   C2  aromatic  1.391  0.020  1.391
 42J  C2   C1  single    1.501  0.020  1.501
 42J  N    C   single    1.454  0.020  1.454
 42J  C1   C   single    1.528  0.020  1.528
 42J  C4   H1  single    0.930  0.020  1.080
 42J  C3   H2  single    0.930  0.020  1.080
 42J  C7   H3  single    0.930  0.020  1.080
 42J  C1   H4  single    0.970  0.020  1.090
 42J  C1   H5  single    0.970  0.020  1.090
 42J  C    H6  single    0.970  0.020  1.090
 42J  C    H7  single    0.970  0.020  1.090
 42J  N    H8  single    0.890  0.020  1.040
 42J  N    H9  single    0.890  0.020  1.040

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
 42J  C7  C6  C5   120.16  3.000
 42J  C7  C6  CL1  119.30  3.000
 42J  C5  C6  CL1  120.54  3.000
 42J  C4  C5  CL   119.71  3.000
 42J  C4  C5  C6   119.49  3.000
 42J  CL  C5  C6   120.80  3.000
 42J  H1  C4  C3   120.30  3.000
 42J  H1  C4  C5   119.68  3.000
 42J  C3  C4  C5   120.01  3.000
 42J  H2  C3  C2   119.84  3.000
 42J  H2  C3  C4   119.07  3.000
 42J  C2  C3  C4   121.09  3.000
 42J  H3  C7  C2   120.04  3.000
 42J  H3  C7  C6   119.12  3.000
 42J  C2  C7  C6   120.84  3.000
 42J  C1  C2  C7   120.29  3.000
 42J  C1  C2  C3   121.28  3.000
 42J  C7  C2  C3   118.39  3.000
 42J  H5  C1  H4   106.99  3.000
 42J  H5  C1  C    109.35  3.000
 42J  H4  C1  C    108.92  3.000
 42J  H5  C1  C2   109.65  3.000
 42J  H4  C1  C2   110.19  3.000
 42J  C   C1  C2   111.62  3.000
 42J  H7  C   H6   106.32  3.000
 42J  H7  C   N    108.41  3.000
 42J  H6  C   N    113.84  3.000
 42J  H7  C   C1   108.80  3.000
 42J  H6  C   C1   108.89  3.000
 42J  N   C   C1   110.40  3.000
 42J  H9  N   H8   105.54  3.000
 42J  H9  N   C    109.44  3.000
 42J  H8  N   C    109.37  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
 42J  CONST_01  C3  C4  C5  C6     0.00   0.0  0
 42J  CONST_02  C3  C2  C7  C6     0.00   0.0  0
 42J  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 42J  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 42J  CONST_05  C7  C6  C5  C4     0.00   0.0  0
 42J  CONST_06  C7  C2  C3  C4     0.00   0.0  0
 42J  CONST_07  C4  C5  C6  CL1  180.00   0.0  0
 42J  CONST_08  C2  C7  C6  CL1  180.00   0.0  0
 42J  CONST_09  C1  C2  C7  C6   180.00   0.0  0
 42J  CONST_10  C3  C4  C5  CL   180.00   0.0  0
 42J  CONST_11  C7  C6  C5  CL   180.00   0.0  0
 42J  CONST_12  C1  C2  C3  C4   180.00   0.0  0
 42J  CONST_13  H1  C4  C5  C6   180.00   0.0  0
 42J  CONST_14  H2  C3  C4  C5   180.00   0.0  0
 42J  CONST_15  H3  C7  C6  C5   180.00   0.0  0
 42J  Var_01    C   C1  C2  C3    92.56  30.0  2
 42J  Var_02    N   C   C1  C2   179.42  30.0  3
 42J  Var_03    H8  N   C   C1    70.58  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
 42J  plan-1  CL1  0.020
 42J  plan-1  C6   0.020
 42J  plan-1  C5   0.020
 42J  plan-1  CL   0.020
 42J  plan-1  C4   0.020
 42J  plan-1  C3   0.020
 42J  plan-1  C7   0.020
 42J  plan-1  C2   0.020
 42J  plan-1  C1   0.020
 42J  plan-1  H1   0.020
 42J  plan-1  H2   0.020
 42J  plan-1  H3   0.020

