# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:33:24 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-(4-hydroxyphenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CCc1ccc(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
 SGI  SGI  3-(4-hydroxyphenyl)propanamide  ligand  23  12  .  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_SGI
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
 SGI  O    O  O     0  -0.495   3.8846   0.0451   0.9595
 SGI  C    C  C     0   0.526   3.4014   0.0071  -0.1630
 SGI  N    N  NH2   0  -0.806   4.1517  -0.0491  -1.2753
 SGI  CA   C  CH2   0  -0.573   1.9064   0.0240  -0.4143
 SGI  CB   C  CH2   0  -0.500   1.0682  -0.0149   0.8592
 SGI  CG   C  CR6   0   0.103  -0.4024   0.0118   0.5429
 SGI  CD1  C  CR16  0  -0.298  -1.1343  -1.1632   0.4067
 SGI  CE1  C  CR16  0  -0.369  -2.4822  -1.1463   0.0745
 SGI  CZ   C  CR6   0   0.335  -3.1314   0.0670  -0.1327
 SGI  OH   O  OH1   0  -0.636  -4.4401   0.1501  -0.4558
 SGI  CE2  C  CR16  0  -0.323  -2.4156   1.2544   0.0005
 SGI  CD2  C  CR16  0  -0.293  -1.0711   1.2165   0.3342
 SGI  HN1  H  HNH2  0   0.397   5.1569  -0.0503  -1.2169
 SGI  HN2  H  HNH2  0   0.405   3.7405  -0.0773  -2.1924
 SGI  HA1  H  HCH2  0   0.274   1.6657   0.9205  -0.9942
 SGI  HA2  H  HCH2  0   0.271   1.6485  -0.8204  -1.0605
 SGI  HB1  H  HCH2  0   0.244   1.3073  -0.9148   1.4281
 SGI  HB2  H  HCH2  0   0.244   1.3259   0.8350   1.4939
 SGI  HD1  H  HCR6  0   0.249  -0.6487  -2.1187   0.5686
 SGI  HE1  H  HCR6  0   0.267  -3.0247  -2.0805  -0.0207
 SGI  HOH  H  HOH1  0   0.472  -4.8177  -0.7316  -0.5459
 SGI  HE2  H  HCR6  0   0.259  -2.9139   2.2033  -0.1560
 SGI  HD2  H  HCR6  0   0.247  -0.5319   2.1514   0.4374

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
 SGI  O    C    double    1.223  0.020  1.223
 SGI  C    N    single    1.343  0.020  1.343
 SGI  C    CA   single    1.516  0.020  1.516
 SGI  CA   CB   single    1.525  0.020  1.525
 SGI  CB   CG   single    1.504  0.020  1.504
 SGI  CG   CD1  aromatic  1.391  0.020  1.391
 SGI  CG   CD2  aromatic  1.394  0.020  1.394
 SGI  CD1  CE1  aromatic  1.388  0.020  1.388
 SGI  CE1  CZ   aromatic  1.392  0.020  1.392
 SGI  CZ   OH   single    1.351  0.020  1.351
 SGI  CZ   CE2  aromatic  1.393  0.020  1.393
 SGI  CE2  CD2  aromatic  1.386  0.020  1.386
 SGI  N    HN1  single    0.860  0.020  1.020
 SGI  N    HN2  single    0.860  0.020  1.020
 SGI  CA   HA1  single    0.970  0.020  1.090
 SGI  CA   HA2  single    0.970  0.020  1.090
 SGI  CB   HB1  single    0.970  0.020  1.090
 SGI  CB   HB2  single    0.970  0.020  1.090
 SGI  CD1  HD1  single    0.930  0.020  1.080
 SGI  CE1  HE1  single    0.930  0.020  1.080
 SGI  OH   HOH  single    0.850  0.020  0.980
 SGI  CE2  HE2  single    0.930  0.020  1.080
 SGI  CD2  HD2  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
 SGI  CA   C    N    114.47  3.000
 SGI  CA   C    O    122.78  3.000
 SGI  N    C    O    122.75  3.000
 SGI  HN2  N    HN1  117.46  3.000
 SGI  HN2  N    C    121.88  3.000
 SGI  HN1  N    C    120.65  3.000
 SGI  HA2  CA   HA1  105.51  3.000
 SGI  HA2  CA   CB   110.12  3.000
 SGI  HA1  CA   CB   110.03  3.000
 SGI  HA2  CA   C    108.76  3.000
 SGI  HA1  CA   C    108.29  3.000
 SGI  CB   CA   C    113.79  3.000
 SGI  HB2  CB   HB1  106.69  3.000
 SGI  HB2  CB   CG   109.83  3.000
 SGI  HB1  CB   CG   109.78  3.000
 SGI  HB2  CB   CA   109.63  3.000
 SGI  HB1  CB   CA   109.63  3.000
 SGI  CG   CB   CA   111.18  3.000
 SGI  CD2  CG   CD1  117.59  3.000
 SGI  CD2  CG   CB   121.06  3.000
 SGI  CD1  CG   CB   121.33  3.000
 SGI  HD1  CD1  CE1  118.78  3.000
 SGI  HD1  CD1  CG   119.62  3.000
 SGI  CE1  CD1  CG   121.60  3.000
 SGI  HE1  CE1  CZ   120.31  3.000
 SGI  HE1  CE1  CD1  119.74  3.000
 SGI  CZ   CE1  CD1  119.95  3.000
 SGI  CE2  CZ   OH   117.93  3.000
 SGI  CE2  CZ   CE1  119.30  3.000
 SGI  OH   CZ   CE1  122.77  3.000
 SGI  HOH  OH   CZ   110.24  3.000
 SGI  HE2  CE2  CD2  120.34  3.000
 SGI  HE2  CE2  CZ   119.78  3.000
 SGI  CD2  CE2  CZ   119.88  3.000
 SGI  HD2  CD2  CE2  118.81  3.000
 SGI  HD2  CD2  CG   119.50  3.000
 SGI  CE2  CD2  CG   121.69  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
 SGI  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 SGI  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 SGI  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 SGI  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 SGI  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 SGI  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 SGI  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 SGI  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 SGI  CONST_09  OH   CZ   CE1  CD1  180.00   0.0  0
 SGI  CONST_10  CD2  CE2  CZ   OH   180.00   0.0  0
 SGI  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 SGI  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 SGI  CONST_13  HD2  CD2  CG   CD1  180.00   0.0  0
 SGI  CONST_14  HD1  CD1  CE1  CZ   180.00   0.0  0
 SGI  CONST_15  HN1  N    C    O      0.00   0.0  0
 SGI  CONST_16  HN2  N    C    O    180.00   0.0  0
 SGI  Var_01    CD1  CG   CB   CA    92.96  30.0  2
 SGI  Var_02    CG   CB   CA   C    179.69  30.0  3
 SGI  Var_03    CB   CA   C    O     -4.41  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
 SGI  plan-1  CB   0.020
 SGI  plan-1  CG   0.020
 SGI  plan-1  CD1  0.020
 SGI  plan-1  CE1  0.020
 SGI  plan-1  CZ   0.020
 SGI  plan-1  OH   0.020
 SGI  plan-1  CE2  0.020
 SGI  plan-1  CD2  0.020
 SGI  plan-1  HD1  0.020
 SGI  plan-1  HE1  0.020
 SGI  plan-1  HE2  0.020
 SGI  plan-1  HD2  0.020
 SGI  plan-2  O    0.020
 SGI  plan-2  C    0.020
 SGI  plan-2  N    0.020
 SGI  plan-2  CA   0.020
 SGI  plan-2  HN1  0.020
 SGI  plan-2  HN2  0.020

