# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:47:11 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: N-(4-hydroxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 TYL  TYL  N-(4-hydroxyphenyl)acetamide  ligand  20  11  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TYL
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
 TYL  C1   C  CR6   0   0.338   0.3375   0.1833   0.2425
 TYL  C2   C  CR16  0  -0.289  -0.9095   0.3790  -0.3467
 TYL  C3   C  CR16  0  -0.375  -1.0492   0.3241  -1.7267
 TYL  C4   C  CR6   0   0.341   0.0475   0.0841  -2.5470
 TYL  C5   C  CR16  0  -0.328   1.2972  -0.1030  -1.9625
 TYL  C6   C  CR16  0  -0.321   1.4328  -0.0589  -0.5868
 TYL  N    N  NH1   0  -0.722   0.5680   0.2544   1.6257
 TYL  C    C  C     0   0.491  -0.2991  -0.0205   2.6329
 TYL  CM   C  CH3   0  -0.789   0.3140   0.1026   4.0063
 TYL  O4   O  OH1   0  -0.636  -0.0391   0.0274  -3.8932
 TYL  O    O  O     0  -0.476  -1.4633  -0.3336   2.4524
 TYL  H2   H  HCR6  0   0.274  -1.7816   0.5860   0.2532
 TYL  H3   H  HCR6  0   0.272  -2.0306   0.4813  -2.1606
 TYL  H5   H  HCR6  0   0.266   2.1635  -0.2891  -2.5849
 TYL  H6   H  HCR6  0   0.269   2.4126  -0.2141  -0.1503
 TYL  HN   H  HNH1  0   0.412   1.5221   0.4417   1.8943
 TYL  HM1  H  HCH3  0   0.264  -0.4316  -0.1020   4.7698
 TYL  HM2  H  HCH3  0   0.269   1.1417  -0.5976   4.1280
 TYL  HM3  H  HCH3  0   0.268   0.7111   1.1063   4.1635
 TYL  HO4  H  HOH1  0   0.473  -0.9415   0.2090  -4.1775

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
 TYL  C1  C2   aromatic  1.393  0.020  1.393
 TYL  C1  C6   aromatic  1.395  0.020  1.395
 TYL  C1  N    single    1.404  0.020  1.404
 TYL  C2  C3   aromatic  1.388  0.020  1.388
 TYL  C2  H2   single    0.930  0.020  1.080
 TYL  C3  C4   aromatic  1.390  0.020  1.390
 TYL  C3  H3   single    0.930  0.020  1.080
 TYL  C4  C5   aromatic  1.392  0.020  1.392
 TYL  C4  O4   single    1.350  0.020  1.350
 TYL  C5  C6   aromatic  1.383  0.020  1.383
 TYL  C5  H5   single    0.930  0.020  1.080
 TYL  C6  H6   single    0.930  0.020  1.080
 TYL  N   C    single    1.357  0.020  1.357
 TYL  N   HN   single    0.860  0.020  1.020
 TYL  C   CM   single    1.509  0.020  1.509
 TYL  C   O    double    1.219  0.020  1.219
 TYL  CM  HM1  single    0.970  0.020  1.090
 TYL  CM  HM2  single    0.970  0.020  1.090
 TYL  CM  HM3  single    0.970  0.020  1.090
 TYL  O4  HO4  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
 TYL  N    C1  C6   117.75  3.000
 TYL  N    C1  C2   123.82  3.000
 TYL  C6   C1  C2   118.41  3.000
 TYL  H2   C2  C3   118.63  3.000
 TYL  H2   C2  C1   121.03  3.000
 TYL  C3   C2  C1   120.33  3.000
 TYL  H3   C3  C4   120.18  3.000
 TYL  H3   C3  C2   118.89  3.000
 TYL  C4   C3  C2   120.93  3.000
 TYL  O4   C4  C5   118.07  3.000
 TYL  O4   C4  C3   123.02  3.000
 TYL  C5   C4  C3   118.92  3.000
 TYL  H5   C5  C6   119.92  3.000
 TYL  H5   C5  C4   119.99  3.000
 TYL  C6   C5  C4   120.08  3.000
 TYL  H6   C6  C5   118.99  3.000
 TYL  H6   C6  C1   119.69  3.000
 TYL  C5   C6  C1   121.32  3.000
 TYL  HN   N   C    116.38  3.000
 TYL  HN   N   C1   115.27  3.000
 TYL  C    N   C1   128.02  3.000
 TYL  O    C   CM   122.94  3.000
 TYL  O    C   N    123.53  3.000
 TYL  CM   C   N    113.53  3.000
 TYL  HM3  CM  HM2  107.36  3.000
 TYL  HM3  CM  HM1  108.77  3.000
 TYL  HM2  CM  HM1  108.75  3.000
 TYL  HM3  CM  C    110.74  3.000
 TYL  HM2  CM  C    110.94  3.000
 TYL  HM1  CM  C    110.20  3.000
 TYL  HO4  O4  C4   110.27  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
 TYL  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 TYL  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 TYL  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 TYL  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 TYL  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 TYL  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 TYL  CONST_07  O4   C4  C3  C2  180.00   0.0  0
 TYL  CONST_08  N    C1  C2  C3  180.00   0.0  0
 TYL  CONST_09  N    C1  C6  C5  180.00   0.0  0
 TYL  CONST_10  O4   C4  C5  C6  180.00   0.0  0
 TYL  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 TYL  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 TYL  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 TYL  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 TYL  CONST_18  CM   C   N   C1  180.00   0.0  0
 TYL  CONST_19  O    C   N   C1    0.00   0.0  0
 TYL  Var_01    HM1  CM  C   N   178.46  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
 TYL  plan-1  C1  0.020
 TYL  plan-1  C2  0.020
 TYL  plan-1  C3  0.020
 TYL  plan-1  C4  0.020
 TYL  plan-1  C5  0.020
 TYL  plan-1  C6  0.020
 TYL  plan-1  N   0.020
 TYL  plan-1  O4  0.020
 TYL  plan-1  H2  0.020
 TYL  plan-1  H3  0.020
 TYL  plan-1  H5  0.020
 TYL  plan-1  H6  0.020
 TYL  plan-2  C1  0.020
 TYL  plan-2  N   0.020
 TYL  plan-2  C   0.020
 TYL  plan-2  CM  0.020
 TYL  plan-2  O   0.020
 TYL  plan-2  HN  0.020

