# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:09:00 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)Nc1ccc(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
 GT4  GT4  ~{N}-(4-hydroxyphenyl)-2-methoxy-ethanamide  ligand  24  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GT4
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
 GT4  N1   N  NH1   0  -0.737  -0.6594  -0.5797  -0.3146
 GT4  C4   C  CR6   0   0.335   0.7104  -0.2728  -0.2408
 GT4  C5   C  CR16  0  -0.314   1.5997  -1.3029   0.0513
 GT4  C6   C  CR16  0  -0.374   2.9654  -1.0764   0.1042
 GT4  C7   C  CR6   0   0.343   3.4708   0.1999  -0.1215
 GT4  C8   C  CR16  0  -0.333   2.5861   1.2332  -0.4155
 GT4  C1   C  CH3   0  -0.400  -5.3283  -0.1601   0.1452
 GT4  O1   O  O2    0  -0.474  -4.0485   0.4149   0.2453
 GT4  C2   C  CH2   0  -0.252  -3.0411  -0.4779  -0.1025
 GT4  C3   C  C     0   0.477  -1.6978   0.2238   0.0171
 GT4  O2   O  O     0  -0.460  -1.5896   1.3810   0.3686
 GT4  C9   C  CR16  0  -0.282   1.2216   1.0015  -0.4822
 GT4  O3   O  OH1   0  -0.635   4.7892   0.4859  -0.0740
 GT4  H1   H  HNH1  0   0.413  -0.8774  -1.5446  -0.5150
 GT4  H2   H  HCR6  0   0.272   1.2240  -2.3012   0.2417
 GT4  H3   H  HCR6  0   0.274   3.6322  -1.9009   0.3300
 GT4  H4   H  HCR6  0   0.266   2.9682   2.2287  -0.6045
 GT4  H5   H  HCH3  0   0.209  -5.4481  -1.0186   0.8162
 GT4  H6   H  HCH3  0   0.239  -6.0559   0.6002   0.4251
 GT4  H7   H  HCH3  0   0.209  -5.5493  -0.4947  -0.8750
 GT4  H8   H  HCH2  0   0.241  -3.0366  -1.3667   0.5474
 GT4  H9   H  HCH2  0   0.242  -3.1568  -0.8488  -1.1326
 GT4  H10  H  HCR6  0   0.270   0.5682   1.8230  -0.7321
 GT4  H11  H  HOH1  0   0.473   5.2943  -0.3024   0.1524

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
 GT4  C1  O1   single    1.407  0.020  1.407
 GT4  C8  C9   aromatic  1.386  0.020  1.386
 GT4  C8  C7   aromatic  1.392  0.020  1.392
 GT4  C9  C4   aromatic  1.394  0.020  1.394
 GT4  O3  C7   single    1.350  0.020  1.350
 GT4  C7  C6   aromatic  1.391  0.020  1.391
 GT4  O1  C2   single    1.390  0.020  1.390
 GT4  O2  C3   double    1.214  0.020  1.214
 GT4  C4  N1   single    1.406  0.020  1.406
 GT4  C4  C5   aromatic  1.392  0.020  1.392
 GT4  C3  N1   single    1.354  0.020  1.354
 GT4  C3  C2   single    1.520  0.020  1.520
 GT4  C6  C5   aromatic  1.385  0.020  1.385
 GT4  N1  H1   single    0.860  0.020  1.020
 GT4  C5  H2   single    0.930  0.020  1.080
 GT4  C6  H3   single    0.930  0.020  1.080
 GT4  C8  H4   single    0.930  0.020  1.080
 GT4  C1  H5   single    0.970  0.020  1.090
 GT4  C1  H6   single    0.970  0.020  1.090
 GT4  C1  H7   single    0.970  0.020  1.090
 GT4  C2  H8   single    0.970  0.020  1.090
 GT4  C2  H9   single    0.970  0.020  1.090
 GT4  C9  H10  single    0.930  0.020  1.080
 GT4  O3  H11  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
 GT4  H1   N1  C3  116.76  3.000
 GT4  H1   N1  C4  115.44  3.000
 GT4  C3   N1  C4  127.22  3.000
 GT4  C9   C4  C5  118.59  3.000
 GT4  C5   C4  N1  118.17  3.000
 GT4  C9   C4  N1  123.22  3.000
 GT4  H2   C5  C6  119.06  3.000
 GT4  H2   C5  C4  119.82  3.000
 GT4  C6   C5  C4  121.12  3.000
 GT4  H3   C6  C7  120.53  3.000
 GT4  H3   C6  C5  119.34  3.000
 GT4  C7   C6  C5  120.13  3.000
 GT4  O3   C7  C8  118.10  3.000
 GT4  O3   C7  C6  122.92  3.000
 GT4  C8   C7  C6  118.98  3.000
 GT4  H4   C8  C9  119.53  3.000
 GT4  H4   C8  C7  119.68  3.000
 GT4  C9   C8  C7  120.80  3.000
 GT4  H7   C1  H6  108.52  3.000
 GT4  H7   C1  H5  107.98  3.000
 GT4  H6   C1  H5  108.45  3.000
 GT4  H7   C1  O1  111.99  3.000
 GT4  H6   C1  O1  107.71  3.000
 GT4  H5   C1  O1  112.09  3.000
 GT4  C2   O1  C1  112.27  3.000
 GT4  H9   C2  H8  106.31  3.000
 GT4  H9   C2  C3  108.78  3.000
 GT4  H8   C2  C3  108.82  3.000
 GT4  H9   C2  O1  111.98  3.000
 GT4  H8   C2  O1  111.94  3.000
 GT4  C3   C2  O1  108.91  3.000
 GT4  O2   C3  C2  122.78  3.000
 GT4  C2   C3  N1  112.61  3.000
 GT4  O2   C3  N1  124.61  3.000
 GT4  H10  C9  C8  118.69  3.000
 GT4  H10  C9  C4  120.93  3.000
 GT4  C8   C9  C4  120.38  3.000
 GT4  H11  O3  C7  110.31  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
 GT4  CONST_01  C7   C8  C9  C4     0.00   0.0  0
 GT4  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 GT4  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 GT4  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 GT4  CONST_05  C9   C8  C7  C6     0.00   0.0  0
 GT4  CONST_06  C9   C4  C5  C6     0.00   0.0  0
 GT4  CONST_07  C8   C9  C4  N1   180.00   0.0  0
 GT4  CONST_08  C6   C5  C4  N1   180.00   0.0  0
 GT4  CONST_09  O3   C7  C6  C5   180.00   0.0  0
 GT4  CONST_10  O3   C7  C8  C9   180.00   0.0  0
 GT4  CONST_11  H4   C8  C9  C4   180.00   0.0  0
 GT4  CONST_12  H3   C6  C5  C4   180.00   0.0  0
 GT4  CONST_13  H10  C9  C4  C5   180.00   0.0  0
 GT4  CONST_14  H2   C5  C6  C7   180.00   0.0  0
 GT4  CONST_18  O2   C3  N1  C4     0.00   0.0  0
 GT4  CONST_19  C2   C3  N1  C4   180.00   0.0  0
 GT4  Var_01    O1   C2  C3  N1  -179.60  30.0  3
 GT4  Var_02    C3   C2  O1  C1   179.37  30.0  3
 GT4  Var_03    H5   C1  O1  C2    61.20  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
 GT4  plan-1  N1   0.020
 GT4  plan-1  C4   0.020
 GT4  plan-1  C5   0.020
 GT4  plan-1  C6   0.020
 GT4  plan-1  C7   0.020
 GT4  plan-1  C8   0.020
 GT4  plan-1  C9   0.020
 GT4  plan-1  O3   0.020
 GT4  plan-1  H2   0.020
 GT4  plan-1  H3   0.020
 GT4  plan-1  H4   0.020
 GT4  plan-1  H10  0.020
 GT4  plan-2  N1   0.020
 GT4  plan-2  C4   0.020
 GT4  plan-2  C2   0.020
 GT4  plan-2  C3   0.020
 GT4  plan-2  O2   0.020
 GT4  plan-2  H1   0.020

