# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:42:59 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-chloro-N-(2-hydroxyethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNC(=O)c1ccc(Cl)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
 LAZ  LAZ  4-chloro-N-(2-hydroxyethyl)benzamide  ligand  23  13  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LAZ
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
 LAZ  O7    O   O     0  -0.488  -1.9052  -0.1380   1.8177
 LAZ  C7    C   C     0   0.533  -0.7722   0.1414   1.4478
 LAZ  N8    N   NH1   0  -0.636   0.2064   0.5063   2.2909
 LAZ  C9    C   CH2   0  -0.330   0.0229   0.5828   3.7231
 LAZ  C10   C   CH2   0  -0.156   0.2951  -0.7279   4.4341
 LAZ  O10   O   OH1   0  -0.673   1.6438  -1.0795   4.2240
 LAZ  C6    C   CR6   0  -0.024  -0.4084   0.0952  -0.0029
 LAZ  C5    C   CR16  0  -0.274  -1.1560  -0.7280  -0.8412
 LAZ  C4    C   CR16  0  -0.198  -0.8750  -0.8075  -2.1946
 LAZ  C3    C   CR6   0  -0.041   0.1547  -0.0378  -2.7149
 LAZ  CL3   CL  CL    0  -0.117   0.5087  -0.1226  -4.4062
 LAZ  C2    C   CR16  0  -0.196   0.9017   0.8035  -1.9054
 LAZ  C1    C   CR16  0  -0.296   0.6159   0.8640  -0.5505
 LAZ  H8    H   HNH1  0   0.407   1.1500   0.5728   1.9470
 LAZ  H9C1  H   HCH2  0   0.254  -0.9964   0.8996   3.9388
 LAZ  H9C2  H   HCH2  0   0.257   0.6879   1.3590   4.1053
 LAZ  H101  H   HCH2  0   0.205  -0.3893  -1.4954   4.0538
 LAZ  H102  H   HCH2  0   0.203   0.0675  -0.5918   5.4994
 LAZ  H10   H   HOH1  0   0.457   1.7795  -1.9715   4.5547
 LAZ  H5    H   HCR6  0   0.271  -1.9636  -1.3215  -0.4347
 LAZ  H4    H   HCR6  0   0.285  -1.4524  -1.4598  -2.8350
 LAZ  H2    H   HCR6  0   0.287   1.6933   1.4104  -2.3231
 LAZ  H1    H   HCR6  0   0.271   1.1929   1.5438   0.0630

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
 LAZ  O7   C7    double    1.224  0.020  1.224
 LAZ  C7   N8    single    1.342  0.020  1.342
 LAZ  C7   C6    single    1.496  0.020  1.496
 LAZ  N8   C9    single    1.446  0.020  1.446
 LAZ  N8   H8    single    0.860  0.020  1.020
 LAZ  C9   C10   single    1.516  0.020  1.516
 LAZ  C9   H9C1  single    0.970  0.020  1.090
 LAZ  C9   H9C2  single    0.970  0.020  1.090
 LAZ  C10  O10   single    1.410  0.020  1.410
 LAZ  C10  H101  single    0.970  0.020  1.090
 LAZ  C10  H102  single    0.970  0.020  1.090
 LAZ  O10  H10   single    0.850  0.020  0.980
 LAZ  C6   C5    aromatic  1.393  0.020  1.393
 LAZ  C6   C1    aromatic  1.393  0.020  1.393
 LAZ  C5   C4    aromatic  1.384  0.020  1.384
 LAZ  C5   H5    single    0.930  0.020  1.080
 LAZ  C4   C3    aromatic  1.387  0.020  1.387
 LAZ  C4   H4    single    0.930  0.020  1.080
 LAZ  C3   CL3   single    1.730  0.020  1.730
 LAZ  C3   C2    aromatic  1.386  0.020  1.386
 LAZ  C2   C1    aromatic  1.386  0.020  1.386
 LAZ  C2   H2    single    0.930  0.020  1.080
 LAZ  C1   H1    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
 LAZ  C6    C7   N8    116.11  3.000
 LAZ  C6    C7   O7    120.73  3.000
 LAZ  N8    C7   O7    123.17  3.000
 LAZ  H8    N8   C9    117.00  3.000
 LAZ  H8    N8   C7    119.14  3.000
 LAZ  C9    N8   C7    122.95  3.000
 LAZ  H9C2  C9   H9C1  107.10  3.000
 LAZ  H9C2  C9   C10   109.96  3.000
 LAZ  H9C1  C9   C10   109.08  3.000
 LAZ  H9C2  C9   N8    107.89  3.000
 LAZ  H9C1  C9   N8    109.29  3.000
 LAZ  C10   C9   N8    113.33  3.000
 LAZ  H102  C10  H101  107.09  3.000
 LAZ  H102  C10  O10   111.97  3.000
 LAZ  H101  C10  O10   111.78  3.000
 LAZ  H102  C10  C9    108.10  3.000
 LAZ  H101  C10  C9    109.29  3.000
 LAZ  O10   C10  C9    108.52  3.000
 LAZ  H10   O10  C10   108.38  3.000
 LAZ  C1    C6   C5    118.98  3.000
 LAZ  C1    C6   C7    122.88  3.000
 LAZ  C5    C6   C7    118.12  3.000
 LAZ  H5    C5   C4    119.17  3.000
 LAZ  H5    C5   C6    119.94  3.000
 LAZ  C4    C5   C6    120.89  3.000
 LAZ  H4    C4   C3    120.60  3.000
 LAZ  H4    C4   C5    120.35  3.000
 LAZ  C3    C4   C5    119.05  3.000
 LAZ  C2    C3   CL3   119.37  3.000
 LAZ  C2    C3   C4    121.19  3.000
 LAZ  CL3   C3   C4    119.44  3.000
 LAZ  H2    C2   C1    120.27  3.000
 LAZ  H2    C2   C3    120.63  3.000
 LAZ  C1    C2   C3    119.10  3.000
 LAZ  H1    C1   C2    118.13  3.000
 LAZ  H1    C1   C6    121.06  3.000
 LAZ  C2    C1   C6    120.79  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
 LAZ  CONST_01  C3   C4   C5  C6     0.00   0.0  0
 LAZ  CONST_02  C3   C2   C1  C6     0.00   0.0  0
 LAZ  CONST_03  C2   C1   C6  C5     0.00   0.0  0
 LAZ  CONST_04  C2   C3   C4  C5     0.00   0.0  0
 LAZ  CONST_05  C1   C6   C5  C4     0.00   0.0  0
 LAZ  CONST_06  C1   C2   C3  C4     0.00   0.0  0
 LAZ  CONST_07  C4   C5   C6  C7   180.00   0.0  0
 LAZ  CONST_08  C2   C1   C6  C7   180.00   0.0  0
 LAZ  CONST_09  CL3  C3   C4  C5   180.00   0.0  0
 LAZ  CONST_10  C1   C2   C3  CL3  180.00   0.0  0
 LAZ  CONST_11  H4   C4   C5  C6   180.00   0.0  0
 LAZ  CONST_12  H2   C2   C1  C6   180.00   0.0  0
 LAZ  CONST_13  H1   C1   C6  C5   180.00   0.0  0
 LAZ  CONST_14  H5   C5   C4  C3   180.00   0.0  0
 LAZ  CONST_15  C6   C7   N8  C9   180.00   0.0  0
 LAZ  CONST_16  H8   N8   C7  C6     0.00   0.0  0
 LAZ  CONST_17  C9   N8   C7  O7     0.00   0.0  0
 LAZ  Var_01    C5   C6   C7  O7   -24.35  30.0  2
 LAZ  Var_02    C10  C9   N8  C7    88.14  30.0  3
 LAZ  Var_03    O10  C10  C9  N8    62.05  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
 LAZ  plan-1  C7   0.020
 LAZ  plan-1  C6   0.020
 LAZ  plan-1  C5   0.020
 LAZ  plan-1  C4   0.020
 LAZ  plan-1  C3   0.020
 LAZ  plan-1  CL3  0.020
 LAZ  plan-1  C2   0.020
 LAZ  plan-1  C1   0.020
 LAZ  plan-1  H5   0.020
 LAZ  plan-1  H4   0.020
 LAZ  plan-1  H2   0.020
 LAZ  plan-1  H1   0.020
 LAZ  plan-2  O7   0.020
 LAZ  plan-2  C7   0.020
 LAZ  plan-2  N8   0.020
 LAZ  plan-2  C9   0.020
 LAZ  plan-2  C6   0.020
 LAZ  plan-2  H8   0.020

