# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:10:21 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-[(2S)-2-(methylamino)propyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)Cc1ccc(O)cc1
#
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
 1WF  1WF  4-[(2S)-2-(methylamino)propyl]phenol  ligand  27  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1WF
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
 1WF  C    C  CH3   0  -0.675   3.6771   0.9267   0.0752
 1WF  OH   O  OH1   0  -0.638  -4.0906  -0.3953   0.4731
 1WF  CZ   C  CR6   0   0.333  -2.8110  -0.0768   0.1775
 1WF  CE1  C  CR16  0  -0.376  -2.0903  -0.7125  -0.8298
 1WF  CD1  C  CR16  0  -0.293  -0.7784  -0.3388  -1.0857
 1WF  CE2  C  CR16  0  -0.325  -2.2024   0.9343   0.9159
 1WF  CD2  C  CR16  0  -0.302  -0.8927   1.2964   0.6401
 1WF  CG   C  CR6   0   0.143  -0.1534   0.6721  -0.3627
 1WF  CB   C  CH2   0  -0.517   1.2716   1.0666  -0.6222
 1WF  CA   C  CH1   0  -0.071   2.2867   0.3120   0.2457
 1WF  N    N  NH1   0  -0.572   2.2151  -1.1071  -0.0499
 1WF  C10  C  CH3   0  -0.517   2.9517  -1.9588   0.8594
 1WF  H1   H  HCH3  0   0.232   4.4258   0.4147   0.6808
 1WF  H2   H  HCH3  0   0.214   3.9987   0.8714  -0.9682
 1WF  H3   H  HCH3  0   0.224   3.6825   1.9773   0.3700
 1WF  H4   H  HOH1  0   0.471  -4.3998  -1.1012  -0.1049
 1WF  H6   H  HCR6  0   0.241  -0.2349  -0.8442  -1.8745
 1WF  H7   H  HCR6  0   0.256  -2.7580   1.4374   1.6979
 1WF  H8   H  HCR6  0   0.243  -0.4377   2.0908   1.2216
 1WF  H9   H  HCH2  0   0.233   1.5227   0.9041  -1.6761
 1WF  H10  H  HCH2  0   0.239   1.3930   2.1377  -0.4412
 1WF  H11  H  HCH1  0   0.220   1.9854   0.4330   1.2935
 1WF  H12  H  HNH1  0   0.333   2.5319  -1.2679  -0.9989
 1WF  H14  H  HCH3  0   0.229   2.8202  -3.0015   0.5679
 1WF  H15  H  HCH3  0   0.193   4.0315  -1.7680   0.9161
 1WF  H16  H  HCH3  0   0.218   2.5503  -1.8521   1.8695
 1WF  H5   H  HCR6  0   0.264  -2.5509  -1.5001  -1.4167

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
 1WF  N    C10  single    1.447  0.020  1.447
 1WF  N    CA   single    1.451  0.020  1.451
 1WF  C    CA   single    1.530  0.020  1.530
 1WF  CA   CB   single    1.534  0.020  1.534
 1WF  CD2  CE2  aromatic  1.387  0.020  1.387
 1WF  CD2  CG   aromatic  1.393  0.020  1.393
 1WF  CE2  CZ   aromatic  1.392  0.020  1.392
 1WF  CB   CG   single    1.501  0.020  1.501
 1WF  CG   CD1  aromatic  1.391  0.020  1.391
 1WF  CZ   OH   single    1.351  0.020  1.351
 1WF  CZ   CE1  aromatic  1.392  0.020  1.392
 1WF  CD1  CE1  aromatic  1.388  0.020  1.388
 1WF  C    H1   single    0.970  0.020  1.090
 1WF  C    H2   single    0.970  0.020  1.090
 1WF  C    H3   single    0.970  0.020  1.090
 1WF  OH   H4   single    0.850  0.020  0.980
 1WF  CE1  H5   single    0.930  0.020  1.080
 1WF  CD1  H6   single    0.930  0.020  1.080
 1WF  CE2  H7   single    0.930  0.020  1.080
 1WF  CD2  H8   single    0.930  0.020  1.080
 1WF  CB   H9   single    0.970  0.020  1.090
 1WF  CB   H10  single    0.970  0.020  1.090
 1WF  CA   H11  single    0.970  0.020  1.090
 1WF  N    H12  single    0.890  0.020  1.040
 1WF  C10  H14  single    0.970  0.020  1.090
 1WF  C10  H15  single    0.970  0.020  1.090
 1WF  C10  H16  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
 1WF  H3   C    H2   107.76  3.000
 1WF  H3   C    H1   107.37  3.000
 1WF  H2   C    H1   107.72  3.000
 1WF  H3   C    CA   111.18  3.000
 1WF  H2   C    CA   110.69  3.000
 1WF  H1   C    CA   111.93  3.000
 1WF  H4   OH   CZ   110.20  3.000
 1WF  CE2  CZ   CE1  119.28  3.000
 1WF  CE1  CZ   OH   122.74  3.000
 1WF  CE2  CZ   OH   117.98  3.000
 1WF  H5   CE1  CD1  119.80  3.000
 1WF  H5   CE1  CZ   120.21  3.000
 1WF  CD1  CE1  CZ   119.99  3.000
 1WF  H6   CD1  CG   119.48  3.000
 1WF  H6   CD1  CE1  118.88  3.000
 1WF  CG   CD1  CE1  121.63  3.000
 1WF  H7   CE2  CD2  120.46  3.000
 1WF  H7   CE2  CZ   119.73  3.000
 1WF  CD2  CE2  CZ   119.81  3.000
 1WF  H8   CD2  CG   119.44  3.000
 1WF  H8   CD2  CE2  118.74  3.000
 1WF  CG   CD2  CE2  121.82  3.000
 1WF  CB   CG   CD2  120.68  3.000
 1WF  CB   CG   CD1  121.84  3.000
 1WF  CD2  CG   CD1  117.47  3.000
 1WF  H10  CB   H9   106.21  3.000
 1WF  H10  CB   CA   108.35  3.000
 1WF  H9   CB   CA   108.64  3.000
 1WF  H10  CB   CG   109.53  3.000
 1WF  H9   CB   CG   110.18  3.000
 1WF  CA   CB   CG   113.65  3.000
 1WF  H11  CA   N    106.79  3.000
 1WF  H11  CA   CB   107.72  3.000
 1WF  N    CA   CB   109.46  3.000
 1WF  H11  CA   C    108.17  3.000
 1WF  CB   CA   C    109.92  3.000
 1WF  N    CA   C    114.52  3.000
 1WF  H12  N    C10  109.62  3.000
 1WF  H12  N    CA   109.30  3.000
 1WF  C10  N    CA   114.98  3.000
 1WF  H16  C10  H15  107.26  3.000
 1WF  H16  C10  H14  107.23  3.000
 1WF  H15  C10  H14  107.37  3.000
 1WF  H16  C10  N    109.66  3.000
 1WF  H15  C10  N    115.51  3.000
 1WF  H14  C10  N    109.47  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
 1WF  CONST_01  CG   CD2  CE2  CZ     0.00   0.0  0
 1WF  CONST_02  CG   CD1  CE1  CZ     0.00   0.0  0
 1WF  CONST_03  CD2  CE2  CZ   CE1    0.00   0.0  0
 1WF  CONST_04  CD2  CG   CD1  CE1    0.00   0.0  0
 1WF  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 1WF  CONST_06  CE2  CZ   CE1  CD1    0.00   0.0  0
 1WF  CONST_07  CD2  CE2  CZ   OH   180.00   0.0  0
 1WF  CONST_08  CD1  CE1  CZ   OH   180.00   0.0  0
 1WF  CONST_09  CB   CG   CD1  CE1  180.00   0.0  0
 1WF  CONST_10  CB   CG   CD2  CE2  180.00   0.0  0
 1WF  CONST_11  H8   CD2  CE2  CZ   180.00   0.0  0
 1WF  CONST_12  H6   CD1  CE1  CZ   180.00   0.0  0
 1WF  CONST_13  H7   CE2  CZ   CE1  180.00   0.0  0
 1WF  CONST_14  H5   CE1  CZ   CE2  180.00   0.0  0
 1WF  Var_01    CA   CB   CG   CD1  -91.64  30.0  2
 1WF  Var_02    H14  C10  N    CA   178.84  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
 1WF  chir_01  CA  N  C  CB  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
 1WF  plan-1  OH   0.020
 1WF  plan-1  CZ   0.020
 1WF  plan-1  CE1  0.020
 1WF  plan-1  CD1  0.020
 1WF  plan-1  CE2  0.020
 1WF  plan-1  CD2  0.020
 1WF  plan-1  CG   0.020
 1WF  plan-1  CB   0.020
 1WF  plan-1  H6   0.020
 1WF  plan-1  H7   0.020
 1WF  plan-1  H8   0.020
 1WF  plan-1  H5   0.020

