# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 23:36:04 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: propyl 4-hydroxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOC(=O)c1ccc(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
 36M  36M  'propyl 4-hydroxybenzoate '  ligand  25  13  .  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_36M
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
 36M  CAA  C  CH3   0  -0.674   5.2799  -0.6970  -0.1721
 36M  CAH  C  CH2   0  -0.457   3.7713  -0.8818  -0.2675
 36M  CAI  C  CH2   0  -0.167   3.0438   0.2218   0.4739
 36M  OAJ  O  O2    0  -0.469   1.6331  -0.0336   0.4550
 36M  CAK  C  C     0   0.590   0.7885   0.8663  -0.0293
 36M  OAB  O  O     0  -0.454   1.1191   1.9487  -0.4556
 36M  CAM  C  CR6   0  -0.118  -0.6139   0.4006   0.0176
 36M  CAF  C  CR16  0  -0.251  -0.9712  -0.8802   0.4393
 36M  CAD  C  CR16  0  -0.371  -2.2976  -1.2694   0.4736
 36M  CAL  C  CR6   0   0.369  -3.2980  -0.3774   0.0878
 36M  OAC  O  OH1   0  -0.618  -4.5992  -0.6960   0.1102
 36M  CAE  C  CR16  0  -0.326  -2.9509   0.9048  -0.3418
 36M  CAG  C  CR16  0  -0.244  -1.6239   1.2811  -0.3748
 36M  H1   H  HCH3  0   0.225   5.6197  -0.7279   0.8645
 36M  H2   H  HCH3  0   0.239   5.8025  -1.4847  -0.7137
 36M  H3   H  HCH3  0   0.225   5.5928   0.2588  -0.5954
 36M  H4   H  HCH2  0   0.231   3.4621  -0.8811  -1.3159
 36M  H5   H  HCH2  0   0.232   3.4895  -1.8522   0.1479
 36M  H6   H  HCH2  0   0.236   3.3453   0.2468   1.5233
 36M  H7   H  HCH2  0   0.238   3.2685   1.1948   0.0369
 36M  H8   H  HCR6  0   0.267  -0.2164  -1.5917   0.7448
 36M  H9   H  HCR6  0   0.280  -2.5559  -2.2688   0.8036
 36M  H10  H  HOH1  0   0.480  -4.7266  -1.5957   0.4328
 36M  H11  H  HCR6  0   0.271  -3.7256   1.5987  -0.6428
 36M  H12  H  HCR6  0   0.264  -1.3684   2.2779  -0.7084

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
 36M  OAB  CAK  double    1.209  0.020  1.209
 36M  CAF  CAD  aromatic  1.383  0.020  1.383
 36M  CAF  CAM  aromatic  1.395  0.020  1.395
 36M  CAK  CAM  single    1.478  0.020  1.478
 36M  CAK  OAJ  single    1.326  0.020  1.326
 36M  CAD  CAL  aromatic  1.395  0.020  1.395
 36M  CAH  CAA  single    1.523  0.020  1.523
 36M  CAH  CAI  single    1.516  0.020  1.516
 36M  CAM  CAG  aromatic  1.396  0.020  1.396
 36M  OAJ  CAI  single    1.434  0.020  1.434
 36M  CAL  OAC  single    1.340  0.020  1.340
 36M  CAL  CAE  aromatic  1.396  0.020  1.396
 36M  CAG  CAE  aromatic  1.380  0.020  1.380
 36M  CAA  H1   single    0.970  0.020  1.090
 36M  CAA  H2   single    0.970  0.020  1.090
 36M  CAA  H3   single    0.970  0.020  1.090
 36M  CAH  H4   single    0.970  0.020  1.090
 36M  CAH  H5   single    0.970  0.020  1.090
 36M  CAI  H6   single    0.970  0.020  1.090
 36M  CAI  H7   single    0.970  0.020  1.090
 36M  CAF  H8   single    0.930  0.020  1.080
 36M  CAD  H9   single    0.930  0.020  1.080
 36M  OAC  H10  single    0.850  0.020  0.980
 36M  CAE  H11  single    0.930  0.020  1.080
 36M  CAG  H12  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
 36M  H3   CAA  H2   107.63  3.000
 36M  H3   CAA  H1   107.69  3.000
 36M  H2   CAA  H1   107.60  3.000
 36M  H3   CAA  CAH  111.48  3.000
 36M  H2   CAA  CAH  110.88  3.000
 36M  H1   CAA  CAH  111.37  3.000
 36M  H5   CAH  H4   106.99  3.000
 36M  H5   CAH  CAI  109.69  3.000
 36M  H4   CAH  CAI  109.45  3.000
 36M  H5   CAH  CAA  109.85  3.000
 36M  H4   CAH  CAA  109.89  3.000
 36M  CAI  CAH  CAA  110.89  3.000
 36M  H7   CAI  H6   107.93  3.000
 36M  H7   CAI  OAJ  110.89  3.000
 36M  H6   CAI  OAJ  106.76  3.000
 36M  H7   CAI  CAH  110.79  3.000
 36M  H6   CAI  CAH  110.74  3.000
 36M  OAJ  CAI  CAH  109.64  3.000
 36M  CAK  OAJ  CAI  120.71  3.000
 36M  CAM  CAK  OAB  123.54  3.000
 36M  CAM  CAK  OAJ  112.26  3.000
 36M  OAB  CAK  OAJ  124.20  3.000
 36M  CAG  CAM  CAF  118.60  3.000
 36M  CAG  CAM  CAK  118.59  3.000
 36M  CAF  CAM  CAK  122.80  3.000
 36M  H8   CAF  CAD  118.51  3.000
 36M  H8   CAF  CAM  120.72  3.000
 36M  CAD  CAF  CAM  120.77  3.000
 36M  H9   CAD  CAL  120.20  3.000
 36M  H9   CAD  CAF  119.72  3.000
 36M  CAL  CAD  CAF  120.08  3.000
 36M  CAE  CAL  OAC  117.71  3.000
 36M  CAE  CAL  CAD  119.61  3.000
 36M  OAC  CAL  CAD  122.68  3.000
 36M  H10  OAC  CAL  110.84  3.000
 36M  H11  CAE  CAG  120.45  3.000
 36M  H11  CAE  CAL  119.75  3.000
 36M  CAG  CAE  CAL  119.80  3.000
 36M  H12  CAG  CAE  119.07  3.000
 36M  H12  CAG  CAM  119.80  3.000
 36M  CAE  CAG  CAM  121.13  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
 36M  CONST_01  CAL  CAD  CAF  CAM     0.00   0.0  0
 36M  CONST_02  CAL  CAE  CAG  CAM     0.00   0.0  0
 36M  CONST_03  CAE  CAL  CAD  CAF     0.00   0.0  0
 36M  CONST_04  CAE  CAG  CAM  CAF     0.00   0.0  0
 36M  CONST_05  CAG  CAM  CAF  CAD     0.00   0.0  0
 36M  CONST_06  CAG  CAE  CAL  CAD     0.00   0.0  0
 36M  CONST_07  CAD  CAF  CAM  CAK   180.00   0.0  0
 36M  CONST_08  CAE  CAG  CAM  CAK   180.00   0.0  0
 36M  CONST_09  OAC  CAL  CAD  CAF   180.00   0.0  0
 36M  CONST_10  CAG  CAE  CAL  OAC   180.00   0.0  0
 36M  CONST_11  H9   CAD  CAF  CAM   180.00   0.0  0
 36M  CONST_12  H11  CAE  CAG  CAM   180.00   0.0  0
 36M  CONST_13  H12  CAG  CAM  CAF   180.00   0.0  0
 36M  CONST_14  H8   CAF  CAD  CAL   180.00   0.0  0
 36M  Var_01    CAF  CAM  CAK  OAJ    -4.24  30.0  2
 36M  Var_02    CAM  CAK  OAJ  CAI   178.88  30.0  1
 36M  Var_03    OAJ  CAI  CAH  CAA  -175.58  30.0  3
 36M  Var_04    H1   CAA  CAH  CAI    60.79  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
 36M  plan-1  CAK  0.020
 36M  plan-1  CAM  0.020
 36M  plan-1  CAF  0.020
 36M  plan-1  CAD  0.020
 36M  plan-1  CAL  0.020
 36M  plan-1  OAC  0.020
 36M  plan-1  CAE  0.020
 36M  plan-1  CAG  0.020
 36M  plan-1  H8   0.020
 36M  plan-1  H9   0.020
 36M  plan-1  H11  0.020
 36M  plan-1  H12  0.020
 36M  plan-2  OAJ  0.020
 36M  plan-2  CAK  0.020
 36M  plan-2  OAB  0.020
 36M  plan-2  CAM  0.020

