# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:20:36 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
 NNS  NNS  N-(4-hydroxyphenyl)acetamide  ligand  20  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NNS
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
 NNS  C    C  CH3   0  -0.781   0.3489   0.0734   3.9983
 NNS  C1   C  CR6   0   0.344   0.3359   0.1154   0.2205
 NNS  C2   C  CR16  0  -0.303  -0.9292   0.0636  -0.3620
 NNS  C3   C  CR16  0  -0.371  -1.0644   0.0826  -1.7445
 NNS  C4   C  CR6   0   0.340   0.0479   0.1522  -2.5738
 NNS  O    O  OH1   0  -0.636  -0.0360   0.1713  -3.9213
 NNS  C5   C  CR16  0  -0.325   1.3136   0.2043  -1.9953
 NNS  C6   C  CR16  0  -0.332   1.4492   0.1866  -0.6203
 NNS  N    N  NH1   0  -0.733   0.5853   0.0954   1.6008
 NNS  C7   C  C     0   0.511  -0.2910   0.0884   2.6326
 NNS  O1   O  O     0  -0.483  -1.5042   0.0931   2.4958
 NNS  H11  H  HCH3  0   0.253   1.4370   0.0761   3.9812
 NNS  H12  H  HCH3  0   0.270   0.0112   0.9433   4.5616
 NNS  H13  H  HCH3  0   0.270   0.0158  -0.8117   4.5403
 NNS  H2   H  HCR6  0   0.283  -1.8167   0.0073   0.2462
 NNS  H3   H  HCR6  0   0.271  -2.0608   0.0404  -2.1711
 NNS  H4   H  HOH1  0   0.473  -0.9573   0.1200  -4.1983
 NNS  H5   H  HCR6  0   0.267   2.1938   0.2598  -2.6233
 NNS  H6   H  HCR6  0   0.270   2.4447   0.2291  -0.1930
 NNS  H1   H  HNH1  0   0.413   1.5622   0.0961   1.8485

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
 NNS  C   C7   single    1.508  0.020  1.508
 NNS  C   H11  single    0.970  0.020  1.090
 NNS  C   H12  single    0.970  0.020  1.090
 NNS  C   H13  single    0.970  0.020  1.090
 NNS  C1  C2   aromatic  1.394  0.020  1.394
 NNS  C1  C6   aromatic  1.397  0.020  1.397
 NNS  C1  N    single    1.403  0.020  1.403
 NNS  C2  C3   aromatic  1.389  0.020  1.389
 NNS  C2  H2   single    0.930  0.020  1.080
 NNS  C3  C4   aromatic  1.389  0.020  1.389
 NNS  C3  H3   single    0.930  0.020  1.080
 NNS  C4  O    single    1.350  0.020  1.350
 NNS  C4  C5   aromatic  1.393  0.020  1.393
 NNS  O   H4   single    0.850  0.020  0.980
 NNS  C5  C6   aromatic  1.382  0.020  1.382
 NNS  C5  H5   single    0.930  0.020  1.080
 NNS  C6  H6   single    0.930  0.020  1.080
 NNS  N   C7   single    1.354  0.020  1.354
 NNS  N   H1   single    0.860  0.020  1.020
 NNS  C7  O1   double    1.221  0.020  1.221

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
 NNS  H13  C   H12  107.24  3.000
 NNS  H13  C   H11  108.38  3.000
 NNS  H12  C   H11  108.42  3.000
 NNS  H13  C   C7   109.18  3.000
 NNS  H12  C   C7   109.18  3.000
 NNS  H11  C   C7   114.21  3.000
 NNS  N    C1  C6   116.83  3.000
 NNS  N    C1  C2   124.90  3.000
 NNS  C6   C1  C2   118.27  3.000
 NNS  H2   C2  C3   118.83  3.000
 NNS  H2   C2  C1   120.91  3.000
 NNS  C3   C2  C1   120.26  3.000
 NNS  H3   C3  C4   120.18  3.000
 NNS  H3   C3  C2   118.71  3.000
 NNS  C4   C3  C2   121.12  3.000
 NNS  C5   C4  O    118.07  3.000
 NNS  C5   C4  C3   118.79  3.000
 NNS  O    C4  C3   123.14  3.000
 NNS  H4   O   C4   110.22  3.000
 NNS  H5   C5  C6   119.87  3.000
 NNS  H5   C5  C4   119.99  3.000
 NNS  C6   C5  C4   120.14  3.000
 NNS  H6   C6  C5   118.80  3.000
 NNS  H6   C6  C1   119.77  3.000
 NNS  C5   C6  C1   121.43  3.000
 NNS  H1   N   C7   116.11  3.000
 NNS  H1   N   C1   114.47  3.000
 NNS  C7   N   C1   129.42  3.000
 NNS  O1   C7  N    123.91  3.000
 NNS  O1   C7  C    121.54  3.000
 NNS  N    C7  C    114.55  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
 NNS  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 NNS  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 NNS  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 NNS  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 NNS  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 NNS  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 NNS  CONST_07  O    C4  C3  C2  180.00   0.0  0
 NNS  CONST_08  N    C1  C2  C3  180.00   0.0  0
 NNS  CONST_09  C6   C5  C4  O   180.00   0.0  0
 NNS  CONST_10  N    C1  C6  C5  180.00   0.0  0
 NNS  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 NNS  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 NNS  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 NNS  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 NNS  CONST_15  C7   N   C1  C2    0.00   0.0  0
 NNS  CONST_16  C7   N   C1  C6  180.00   0.0  0
 NNS  CONST_17  H1   N   C1  C2  180.00   0.0  0
 NNS  CONST_18  C1   N   C7  C   180.00   0.0  0
 NNS  CONST_19  O1   C7  N   C1    0.00   0.0  0
 NNS  Var_01    H11  C   C7  N     0.34  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
 NNS  plan-1  C1  0.020
 NNS  plan-1  C2  0.020
 NNS  plan-1  C3  0.020
 NNS  plan-1  C4  0.020
 NNS  plan-1  O   0.020
 NNS  plan-1  C5  0.020
 NNS  plan-1  C6  0.020
 NNS  plan-1  N   0.020
 NNS  plan-1  H2  0.020
 NNS  plan-1  H3  0.020
 NNS  plan-1  H5  0.020
 NNS  plan-1  H6  0.020
 NNS  plan-2  C   0.020
 NNS  plan-2  C1  0.020
 NNS  plan-2  N   0.020
 NNS  plan-2  C7  0.020
 NNS  plan-2  O1  0.020
 NNS  plan-2  H1  0.020

