# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:29:51 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: (2S)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)CNCc1c(Cl)cccc1Cl
#
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
 WLD  WLD  (2S)-1-{[(2,6-dichlorophenyl)methyl]amino}propan-2-ol  ligand  27  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WLD
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
 WLD  C10  C   CR16  0  -0.184  -26.6652  -8.3467  -19.8995
 WLD  C13  C   CR6   0  -0.116  -29.1159  -8.8643  -21.0487
 WLD  C01  C   CH3   0  -0.680  -34.6020  -5.9691  -19.1294
 WLD  C02  C   CH1   0   0.040  -33.1240  -5.9977  -19.4617
 WLD  C04  C   CH2   0  -0.289  -32.3923  -7.0962  -18.6955
 WLD  C06  C   CH2   0  -0.330  -30.3607  -8.4405  -18.8929
 WLD  C07  C   CR6   0   0.262  -29.0896  -8.5421  -19.6900
 WLD  C08  C   CR6   0  -0.135  -27.8317  -8.2723  -19.1523
 WLD  C11  C   CR16  0  -0.289  -26.7416  -8.6920  -21.2373
 WLD  C12  C   CR16  0  -0.186  -27.9709  -8.9506  -21.8221
 WLD  N05  N   NH1   0  -0.611  -31.0352  -7.1940  -19.2042
 WLD  O03  O   OH1   0  -0.688  -32.9545  -6.2071  -20.8476
 WLD  CL0  CL  CL    0  -0.120  -27.6812  -7.8053  -17.4864
 WLD  CL1  CL  CL    0  -0.114  -30.6344  -9.1818  -21.8227
 WLD  H1   H   HCR6  0   0.285  -25.7095  -8.1337  -19.4414
 WLD  H3   H   HCH3  0   0.236  -35.1154  -5.1797  -19.6798
 WLD  H4   H   HCH3  0   0.221  -35.0787  -6.9210  -19.3721
 WLD  H5   H   HCH1  0   0.188  -32.6852  -5.0301  -19.1679
 WLD  H6   H   HCH2  0   0.216  -32.4493  -6.9091  -17.6155
 WLD  H7   H   HCH2  0   0.225  -32.8930  -8.0511  -18.8832
 WLD  H8   H   HCH2  0   0.254  -31.0225  -9.2636  -19.1685
 WLD  H9   H   HCH2  0   0.236  -30.1520  -8.5658  -17.8259
 WLD  H10  H   HCR6  0   0.280  -25.8394  -8.7582  -21.8298
 WLD  H11  H   HCR6  0   0.286  -28.0377  -9.2123  -22.8688
 WLD  H12  H   HNH1  0   0.355  -30.4833  -6.4160  -18.8617
 WLD  H14  H   HOH1  0   0.433  -32.0697  -6.5980  -20.9266
 WLD  H2   H   HCH3  0   0.226  -34.7487  -5.7770  -18.0661

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
 WLD  C12  C11  aromatic  1.386  0.020  1.386
 WLD  C12  C13  aromatic  1.384  0.020  1.384
 WLD  CL1  C13  single    1.734  0.020  1.734
 WLD  C11  C10  aromatic  1.384  0.020  1.384
 WLD  C13  C07  aromatic  1.397  0.020  1.397
 WLD  O03  C02  single    1.412  0.020  1.412
 WLD  C10  C08  aromatic  1.387  0.020  1.387
 WLD  C07  C08  aromatic  1.394  0.020  1.394
 WLD  C07  C06  single    1.504  0.020  1.504
 WLD  C02  C01  single    1.515  0.020  1.515
 WLD  C02  C04  single    1.526  0.020  1.526
 WLD  C08  CL0  single    1.737  0.020  1.737
 WLD  N05  C06  single    1.451  0.020  1.451
 WLD  N05  C04  single    1.453  0.020  1.453
 WLD  C10  H1   single    0.930  0.020  1.080
 WLD  C01  H2   single    0.970  0.020  1.090
 WLD  C01  H3   single    0.970  0.020  1.090
 WLD  C01  H4   single    0.970  0.020  1.090
 WLD  C02  H5   single    0.970  0.020  1.090
 WLD  C04  H6   single    0.970  0.020  1.090
 WLD  C04  H7   single    0.970  0.020  1.090
 WLD  C06  H8   single    0.970  0.020  1.090
 WLD  C06  H9   single    0.970  0.020  1.090
 WLD  C11  H10  single    0.930  0.020  1.080
 WLD  C12  H11  single    0.930  0.020  1.080
 WLD  N05  H12  single    0.890  0.020  1.040
 WLD  O03  H14  single    0.850  0.020  0.980

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
 WLD  H1   C10  C11  120.50  3.000
 WLD  H1   C10  C08  120.31  3.000
 WLD  C11  C10  C08  119.19  3.000
 WLD  CL1  C13  C12  117.62  3.000
 WLD  CL1  C13  C07  119.54  3.000
 WLD  C12  C13  C07  122.84  3.000
 WLD  H4   C01  H3   108.26  3.000
 WLD  H4   C01  H2   108.16  3.000
 WLD  H3   C01  H2   107.53  3.000
 WLD  H4   C01  C02  111.14  3.000
 WLD  H3   C01  C02  111.23  3.000
 WLD  H2   C01  C02  110.39  3.000
 WLD  H5   C02  O03  110.13  3.000
 WLD  H5   C02  C04  107.89  3.000
 WLD  O03  C02  C04  109.18  3.000
 WLD  H5   C02  C01  108.26  3.000
 WLD  C04  C02  C01  111.78  3.000
 WLD  O03  C02  C01  109.58  3.000
 WLD  H7   C04  H6   107.08  3.000
 WLD  H7   C04  N05  107.98  3.000
 WLD  H6   C04  N05  113.86  3.000
 WLD  H7   C04  C02  108.82  3.000
 WLD  H6   C04  C02  110.27  3.000
 WLD  N05  C04  C02  108.70  3.000
 WLD  H9   C06  H8   105.99  3.000
 WLD  H9   C06  N05  113.34  3.000
 WLD  H8   C06  N05  108.16  3.000
 WLD  H9   C06  C07  110.35  3.000
 WLD  H8   C06  C07  109.14  3.000
 WLD  N05  C06  C07  109.71  3.000
 WLD  C08  C07  C06  123.03  3.000
 WLD  C06  C07  C13  121.02  3.000
 WLD  C08  C07  C13  115.90  3.000
 WLD  CL0  C08  C07  120.01  3.000
 WLD  CL0  C08  C10  117.27  3.000
 WLD  C07  C08  C10  122.72  3.000
 WLD  H10  C11  C12  119.83  3.000
 WLD  H10  C11  C10  119.93  3.000
 WLD  C12  C11  C10  120.24  3.000
 WLD  H11  C12  C11  120.58  3.000
 WLD  H11  C12  C13  120.32  3.000
 WLD  C11  C12  C13  119.10  3.000
 WLD  H12  N05  C06  109.50  3.000
 WLD  H12  N05  C04  109.80  3.000
 WLD  C06  N05  C04  114.64  3.000
 WLD  H14  O03  C02  104.42  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
 WLD  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 WLD  CONST_02  C13  C07  C08  C10     0.00   0.0  0
 WLD  CONST_03  C11  C12  C13  C07     0.00   0.0  0
 WLD  CONST_04  C11  C10  C08  C07     0.00   0.0  0
 WLD  CONST_05  C12  C11  C10  C08     0.00   0.0  0
 WLD  CONST_06  C12  C13  C07  C08     0.00   0.0  0
 WLD  CONST_07  C06  C07  C08  C10   180.00   0.0  0
 WLD  CONST_08  CL0  C08  C07  C13   180.00   0.0  0
 WLD  CONST_09  C12  C13  C07  C06   180.00   0.0  0
 WLD  CONST_10  CL1  C13  C07  C08   180.00   0.0  0
 WLD  CONST_11  CL1  C13  C12  C11   180.00   0.0  0
 WLD  CONST_12  CL0  C08  C10  C11   180.00   0.0  0
 WLD  CONST_13  H11  C12  C11  C10   180.00   0.0  0
 WLD  CONST_14  H10  C11  C12  C13   180.00   0.0  0
 WLD  CONST_15  H1   C10  C08  C07   180.00   0.0  0
 WLD  Var_01    N05  C06  C07  C13   -76.15  30.0  2
 WLD  Var_02    C07  C06  N05  C04   168.76  30.0  3
 WLD  Var_03    C06  N05  C04  C02  -161.24  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WLD  chir_01  C02  O03  C01  C04  negativ

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
 WLD  plan-1  C10  0.020
 WLD  plan-1  C13  0.020
 WLD  plan-1  C06  0.020
 WLD  plan-1  C07  0.020
 WLD  plan-1  C08  0.020
 WLD  plan-1  C11  0.020
 WLD  plan-1  C12  0.020
 WLD  plan-1  CL0  0.020
 WLD  plan-1  CL1  0.020
 WLD  plan-1  H1   0.020
 WLD  plan-1  H10  0.020
 WLD  plan-1  H11  0.020

