# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:58:32 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: (2R)-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
 WH7  WH7  (2R)-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 OK
;

data_comp_WH7
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
 WH7  C4   C   CR6   0   0.245   9.7596  -12.6552  -5.0603
 WH7  C5   C   CR6   0  -0.113   9.1676  -13.0070  -3.8480
 WH7  C6   C   CR16  0  -0.173   7.8103  -12.8472  -3.6085
 WH7  C7   C   CR16  0  -0.300   6.9992  -12.3331  -4.6054
 WH7  C8   C   CR16  0  -0.244   7.5408  -11.9620  -5.8254
 WH7  N    N   NH1   0  -0.539  11.3558  -14.0475  -6.2524
 WH7  C    C   CH3   0  -0.699  13.5447  -12.2617  -7.7457
 WH7  O    O   OH1   0  -0.654  12.4975  -13.9974  -8.9734
 WH7  C1   C   CH1   0  -0.001  13.3179  -13.7608  -7.8426
 WH7  C2   C   CH2   0  -0.328  12.7227  -14.4043  -6.5887
 WH7  C3   C   CH2   0  -0.293  11.2045  -12.8877  -5.3913
 WH7  C9   C   CR6   0  -0.143   8.9012  -12.1220  -6.0253
 WH7  CL   CL  CL    0  -0.109  10.1233  -13.6907  -2.5712
 WH7  CL1  CL  CL    0  -0.141   9.5581  -11.5813  -7.5402
 WH7  H10  H   HCR6  0   0.275   7.3896  -13.1333  -2.6548
 WH7  H11  H   HCR6  0   0.248   5.9385  -12.2177  -4.4291
 WH7  H12  H   HCR6  0   0.308   6.9170  -11.5520  -6.6073
 WH7  H13  H   HNH1  0   0.360  10.8374  -13.9326  -7.1149
 WH7  H3   H   HCH3  0   0.220  14.1970  -11.9131  -8.5476
 WH7  H1   H   HCH3  0   0.288  12.6060  -11.7059  -7.8139
 WH7  H4   H   HOH1  0   0.446  12.3505  -14.9461  -9.0477
 WH7  H    H   HCH1  0   0.235  14.3027  -14.2315  -7.9851
 WH7  H5   H   HCH2  0   0.158  12.7759  -15.4915  -6.7306
 WH7  H6   H   HCH2  0   0.228  13.3550  -14.1882  -5.7230
 WH7  H8   H   HCH2  0   0.282  11.7426  -13.1112  -4.4693
 WH7  H9   H   HCH2  0   0.238  11.6548  -11.9602  -5.7639
 WH7  H2   H   HCH3  0   0.207  14.0188  -12.0035  -6.7989

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
 WH7  C   C1   single    1.519  0.020  1.519
 WH7  O   C1   single    1.417  0.020  1.417
 WH7  C1  C2   single    1.530  0.020  1.530
 WH7  C2  N    single    1.452  0.020  1.452
 WH7  N   C3   single    1.452  0.020  1.452
 WH7  C3  C4   single    1.500  0.020  1.500
 WH7  C4  C5   aromatic  1.394  0.020  1.394
 WH7  CL  C5   single    1.735  0.020  1.735
 WH7  C5  C6   aromatic  1.388  0.020  1.388
 WH7  C6  C7   aromatic  1.384  0.020  1.384
 WH7  C7  C8   aromatic  1.385  0.020  1.385
 WH7  C8  C9   aromatic  1.384  0.020  1.384
 WH7  C4  C9   aromatic  1.397  0.020  1.397
 WH7  C9  CL1  single    1.738  0.020  1.738
 WH7  C6  H10  single    0.930  0.020  1.080
 WH7  C7  H11  single    0.930  0.020  1.080
 WH7  C8  H12  single    0.930  0.020  1.080
 WH7  N   H13  single    0.890  0.020  1.040
 WH7  C   H2   single    0.970  0.020  1.090
 WH7  C   H3   single    0.970  0.020  1.090
 WH7  C   H1   single    0.970  0.020  1.090
 WH7  O   H4   single    0.850  0.020  0.980
 WH7  C1  H    single    0.970  0.020  1.090
 WH7  C2  H5   single    0.970  0.020  1.090
 WH7  C2  H6   single    0.970  0.020  1.090
 WH7  C3  H8   single    0.970  0.020  1.090
 WH7  C3  H9   single    0.970  0.020  1.090

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
 WH7  C9   C4  C3  119.90  3.000
 WH7  C9   C4  C5  115.84  3.000
 WH7  C3   C4  C5  124.16  3.000
 WH7  CL   C5  C6  117.20  3.000
 WH7  C6   C5  C4  122.44  3.000
 WH7  CL   C5  C4  120.36  3.000
 WH7  H10  C6  C7  120.38  3.000
 WH7  H10  C6  C5  120.17  3.000
 WH7  C7   C6  C5  119.45  3.000
 WH7  H11  C7  C8  119.90  3.000
 WH7  H11  C7  C6  119.80  3.000
 WH7  C8   C7  C6  120.31  3.000
 WH7  H12  C8  C9  120.43  3.000
 WH7  H12  C8  C7  120.86  3.000
 WH7  C9   C8  C7  118.71  3.000
 WH7  H13  N   C3  111.16  3.000
 WH7  H13  N   C2  108.21  3.000
 WH7  C3   N   C2  115.56  3.000
 WH7  H1   C   H3  107.77  3.000
 WH7  H1   C   H2  107.90  3.000
 WH7  H3   C   H2  107.63  3.000
 WH7  H1   C   C1  111.69  3.000
 WH7  H3   C   C1  110.96  3.000
 WH7  H2   C   C1  110.74  3.000
 WH7  H4   O   C1  108.33  3.000
 WH7  H    C1  C2  105.92  3.000
 WH7  H    C1  O   110.07  3.000
 WH7  C2   C1  O   111.01  3.000
 WH7  H    C1  C   107.26  3.000
 WH7  C2   C1  C   114.89  3.000
 WH7  O    C1  C   107.58  3.000
 WH7  H6   C2  H5  105.67  3.000
 WH7  H6   C2  C1  109.92  3.000
 WH7  H5   C2  C1  106.96  3.000
 WH7  H6   C2  N   108.20  3.000
 WH7  H5   C2  N   108.59  3.000
 WH7  C1   C2  N   116.92  3.000
 WH7  H9   C3  H8  104.96  3.000
 WH7  H9   C3  N   115.55  3.000
 WH7  H8   C3  N   106.62  3.000
 WH7  H9   C3  C4  109.84  3.000
 WH7  H8   C3  C4  108.69  3.000
 WH7  N    C3  C4  110.78  3.000
 WH7  CL1  C9  C8  117.48  3.000
 WH7  CL1  C9  C4  119.25  3.000
 WH7  C8   C9  C4  123.24  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
 WH7  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 WH7  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 WH7  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 WH7  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 WH7  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 WH7  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 WH7  CONST_07  CL1  C9  C4  C5   180.00   0.0  0
 WH7  CONST_08  C3   C4  C5  C6   180.00   0.0  0
 WH7  CONST_09  CL   C5  C6  C7   180.00   0.0  0
 WH7  CONST_10  CL1  C9  C8  C7   180.00   0.0  0
 WH7  CONST_11  C3   C4  C9  C8   180.00   0.0  0
 WH7  CONST_12  CL   C5  C4  C9   180.00   0.0  0
 WH7  CONST_13  H10  C6  C5  C4   180.00   0.0  0
 WH7  CONST_14  H12  C8  C9  C4   180.00   0.0  0
 WH7  CONST_15  H11  C7  C6  C5   180.00   0.0  0
 WH7  Var_01    N    C3  C4  C5   101.86  30.0  2
 WH7  Var_02    C2   N   C3  C4  -177.31  30.0  1
 WH7  Var_03    C3   N   C2  C1   -89.66  30.0  3

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
 WH7  chir_01  C1  C  O  C2  positiv

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
 WH7  plan-1  C4   0.020
 WH7  plan-1  C5   0.020
 WH7  plan-1  C6   0.020
 WH7  plan-1  C7   0.020
 WH7  plan-1  C8   0.020
 WH7  plan-1  C3   0.020
 WH7  plan-1  C9   0.020
 WH7  plan-1  CL   0.020
 WH7  plan-1  CL1  0.020
 WH7  plan-1  H10  0.020
 WH7  plan-1  H11  0.020
 WH7  plan-1  H12  0.020

