# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:52:42 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(C)=O)c1cccc(Cl)c1
#
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
 T7V  T7V  N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide  ligand  25  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T7V
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
 T7V  C10   C   CR16  0  -0.242   1.8647   1.9420   1.0933
 T7V  C01   C   CH3   0  -0.644  -1.4437   0.7154  -2.1224
 T7V  C02   C   CH1   0  -0.175  -1.3173   0.7396  -0.6009
 T7V  C04   C   C     0   0.526  -3.2531  -0.4406   0.3617
 T7V  C06   C   CH3   0  -0.776  -3.7429  -1.7486   0.9313
 T7V  C08   C   CR6   0   0.147   0.1216   0.8215  -0.1438
 T7V  C09   C   CR16  0  -0.312   0.5441   1.8647   0.6721
 T7V  C11   C   CR16  0  -0.228   2.7836   0.9755   0.7138
 T7V  C12   C   CR6   0  -0.021   2.3536  -0.0638  -0.0969
 T7V  C14   C   CR16  0  -0.266   1.0415  -0.1499  -0.5311
 T7V  N03   N   NH1   0  -0.625  -1.9556  -0.4147   0.0095
 T7V  O05   O   O     0  -0.508  -3.9928   0.5270   0.2420
 T7V  CL13  CL  CL    0  -0.128   3.4868  -1.2833  -0.5850
 T7V  H101  H   HCR6  0   0.270   2.1839   2.7612   1.7239
 T7V  H012  H   HCH3  0   0.243  -2.4942   0.7093  -2.4137
 T7V  H011  H   HCH3  0   0.238  -0.9764   1.5984  -2.5588
 T7V  H013  H   HCH3  0   0.227  -0.9695  -0.1677  -2.5526
 T7V  H021  H   HCH1  0   0.270  -1.8363   1.6237  -0.2286
 T7V  H1    H   HCH3  0   0.266  -4.1015  -1.5889   1.9482
 T7V  H062  H   HCH3  0   0.265  -4.5884  -2.1026   0.3419
 T7V  H061  H   HCH3  0   0.248  -2.9853  -2.5293   0.9516
 T7V  H091  H   HCR6  0   0.261  -0.1633   2.6240   0.9811
 T7V  H111  H   HCR6  0   0.281   3.8124   1.0303   1.0423
 T7V  H141  H   HCR6  0   0.278   0.7432  -0.9731  -1.1692
 T7V  H031  H   HNH1  0   0.405  -1.4174  -1.2626   0.0919

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
 T7V  C01  C02   single    1.527  0.020  1.527
 T7V  N03  C04   single    1.345  0.020  1.345
 T7V  C04  O05   double    1.224  0.020  1.224
 T7V  C04  C06   single    1.508  0.020  1.508
 T7V  C02  N03   single    1.453  0.020  1.453
 T7V  C02  C08   single    1.512  0.020  1.512
 T7V  C08  C09   aromatic  1.390  0.020  1.390
 T7V  C09  C10   aromatic  1.388  0.020  1.388
 T7V  C10  C11   aromatic  1.387  0.020  1.387
 T7V  C11  C12   aromatic  1.386  0.020  1.386
 T7V  C12  CL13  single    1.735  0.020  1.735
 T7V  C12  C14   aromatic  1.385  0.020  1.385
 T7V  C08  C14   aromatic  1.393  0.020  1.393
 T7V  C10  H101  single    0.930  0.020  1.080
 T7V  C01  H012  single    0.970  0.020  1.090
 T7V  C01  H011  single    0.970  0.020  1.090
 T7V  C01  H013  single    0.970  0.020  1.090
 T7V  C02  H021  single    0.970  0.020  1.090
 T7V  C06  H1    single    0.970  0.020  1.090
 T7V  C06  H062  single    0.970  0.020  1.090
 T7V  C06  H061  single    0.970  0.020  1.090
 T7V  C09  H091  single    0.930  0.020  1.080
 T7V  C11  H111  single    0.930  0.020  1.080
 T7V  C14  H141  single    0.930  0.020  1.080
 T7V  N03  H031  single    0.860  0.020  1.020

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
 T7V  H101  C10  C11   119.46  3.000
 T7V  H101  C10  C09   119.97  3.000
 T7V  C11   C10  C09   120.57  3.000
 T7V  H013  C01  H011  108.14  3.000
 T7V  H013  C01  H012  108.00  3.000
 T7V  H011  C01  H012  108.10  3.000
 T7V  H013  C01  C02   111.70  3.000
 T7V  H011  C01  C02   110.52  3.000
 T7V  H012  C01  C02   110.25  3.000
 T7V  H021  C02  N03   106.94  3.000
 T7V  H021  C02  C08   107.81  3.000
 T7V  N03   C02  C08   109.52  3.000
 T7V  H021  C02  C01   108.27  3.000
 T7V  C08   C02  C01   112.39  3.000
 T7V  N03   C02  C01   111.68  3.000
 T7V  O05   C04  N03   122.84  3.000
 T7V  O05   C04  C06   121.76  3.000
 T7V  N03   C04  C06   115.40  3.000
 T7V  H061  C06  H062  108.49  3.000
 T7V  H061  C06  H1    108.47  3.000
 T7V  H062  C06  H1    107.27  3.000
 T7V  H061  C06  C04   113.78  3.000
 T7V  H062  C06  C04   109.23  3.000
 T7V  H1    C06  C04   109.39  3.000
 T7V  C14   C08  C09   119.06  3.000
 T7V  C14   C08  C02   120.45  3.000
 T7V  C09   C08  C02   120.49  3.000
 T7V  H091  C09  C08   119.68  3.000
 T7V  H091  C09  C10   119.73  3.000
 T7V  C08   C09  C10   120.60  3.000
 T7V  H111  C11  C12   120.71  3.000
 T7V  H111  C11  C10   120.80  3.000
 T7V  C12   C11  C10   118.49  3.000
 T7V  CL13  C12  C14   119.14  3.000
 T7V  C14   C12  C11   121.59  3.000
 T7V  CL13  C12  C11   119.27  3.000
 T7V  H141  C14  C12   119.53  3.000
 T7V  H141  C14  C08   120.78  3.000
 T7V  C12   C14  C08   119.69  3.000
 T7V  H031  N03  C04   118.54  3.000
 T7V  H031  N03  C02   117.90  3.000
 T7V  C04   N03  C02   123.30  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
 T7V  CONST_01  C14   C08  C09  C10    0.00   0.0  0
 T7V  CONST_02  C14   C12  C11  C10    0.00   0.0  0
 T7V  CONST_03  C11   C10  C09  C08    0.00   0.0  0
 T7V  CONST_04  C11   C12  C14  C08    0.00   0.0  0
 T7V  CONST_05  C12   C14  C08  C09    0.00   0.0  0
 T7V  CONST_06  C12   C11  C10  C09    0.00   0.0  0
 T7V  CONST_07  C02   C08  C09  C10  180.00   0.0  0
 T7V  CONST_08  CL13  C12  C11  C10  180.00   0.0  0
 T7V  CONST_09  C12   C14  C08  C02  180.00   0.0  0
 T7V  CONST_10  CL13  C12  C14  C08  180.00   0.0  0
 T7V  CONST_11  H101  C10  C09  C08  180.00   0.0  0
 T7V  CONST_12  H141  C14  C08  C09  180.00   0.0  0
 T7V  CONST_13  H111  C11  C10  C09  180.00   0.0  0
 T7V  CONST_14  H091  C09  C10  C11  180.00   0.0  0
 T7V  CONST_15  O05   C04  N03  C02    0.00   0.0  0
 T7V  CONST_16  C06   C04  N03  C02  180.00   0.0  0
 T7V  CONST_17  H031  N03  C04  C06    0.00   0.0  0
 T7V  Var_01    H1    C06  C04  N03  119.26  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T7V  chir_01  C02  C01  N03  C08  negativ

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
 T7V  plan-1  C10   0.020
 T7V  plan-1  C02   0.020
 T7V  plan-1  C08   0.020
 T7V  plan-1  C09   0.020
 T7V  plan-1  C11   0.020
 T7V  plan-1  C12   0.020
 T7V  plan-1  C14   0.020
 T7V  plan-1  CL13  0.020
 T7V  plan-1  H101  0.020
 T7V  plan-1  H091  0.020
 T7V  plan-1  H111  0.020
 T7V  plan-1  H141  0.020
 T7V  plan-2  C02   0.020
 T7V  plan-2  C04   0.020
 T7V  plan-2  C06   0.020
 T7V  plan-2  N03   0.020
 T7V  plan-2  O05   0.020
 T7V  plan-2  H031  0.020

