# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:04:47 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)Cc2cccc(C(N)=O)c2O1
#
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
 WP1  WP1  2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide  ligand  27  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WP1
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
 WP1  CAG  C  CH2   0  -0.495  -2.1508   1.1102  -0.1170
 WP1  CAH  C  CR5   0   0.182  -2.2029  -0.4151   0.1192
 WP1  CAJ  C  CH3   0  -0.653  -2.4770  -0.7422   1.5786
 WP1  CAK  C  CH3   0  -0.670  -3.1610  -1.1351  -0.8064
 WP1  OAI  O  O     0  -0.480  -0.8556  -0.8869  -0.1867
 WP1  CAC  C  CR56  0   0.426  -0.0173   0.1566  -0.1711
 WP1  CAB  C  CR56  0  -0.017  -0.6785   1.3803  -0.1085
 WP1  CAA  C  CR16  0  -0.319   0.0340   2.5595  -0.0831
 WP1  CAF  C  CR16  0  -0.269   1.4284   2.5074  -0.1098
 WP1  CAE  C  CR16  0  -0.285   2.0771   1.2855  -0.1538
 WP1  CAD  C  CR6   0  -0.178   1.3724   0.0748  -0.1802
 WP1  CAL  C  C     0   0.484   2.0647  -1.2427  -0.2504
 WP1  OAN  O  O     0  -0.480   1.5845  -2.1929  -0.8521
 WP1  NAM  N  NH2   0  -0.806   3.2518  -1.3026   0.3778
 WP1  H1   H  HCH2  0   0.269  -2.5951   1.3861  -1.0781
 WP1  H2   H  HCH2  0   0.269  -2.6924   1.6548   0.6579
 WP1  H3   H  HCH3  0   0.236  -3.4854  -0.4268   1.8478
 WP1  H4   H  HCH3  0   0.240  -2.3991  -1.8147   1.7612
 WP1  H5   H  HCH3  0   0.237  -1.7790  -0.2268   2.2411
 WP1  H6   H  HCH3  0   0.241  -2.9408  -0.9170  -1.8519
 WP1  H7   H  HCH3  0   0.240  -3.1186  -2.2152  -0.6588
 WP1  H8   H  HCH3  0   0.237  -4.1821  -0.8109  -0.6040
 WP1  H9   H  HCR6  0   0.259  -0.4796   3.5117  -0.0503
 WP1  H10  H  HCR6  0   0.257   2.0070   3.4211  -0.0999
 WP1  H11  H  HCR6  0   0.262   3.1594   1.2715  -0.1874
 WP1  H12  H  HNH2  0   0.410   3.5597  -0.5800   1.0048
 WP1  H13  H  HNH2  0   0.403   3.7595  -2.1721   0.4001

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
 WP1  CAE  CAF  aromatic  1.384  0.020  1.384
 WP1  CAE  CAD  aromatic  1.401  0.020  1.401
 WP1  OAN  CAL  double    1.223  0.020  1.223
 WP1  CAF  CAA  aromatic  1.396  0.020  1.396
 WP1  CAL  CAD  single    1.490  0.020  1.490
 WP1  CAL  NAM  single    1.344  0.020  1.344
 WP1  CAD  CAC  aromatic  1.392  0.020  1.392
 WP1  CAA  CAB  aromatic  1.378  0.020  1.378
 WP1  CAC  CAB  aromatic  1.392  0.020  1.392
 WP1  CAC  OAI  single    1.339  0.020  1.339
 WP1  CAB  CAG  single    1.497  0.020  1.497
 WP1  CAJ  CAH  single    1.521  0.020  1.521
 WP1  OAI  CAH  single    1.460  0.020  1.460
 WP1  CAG  CAH  single    1.544  0.020  1.544
 WP1  CAH  CAK  single    1.514  0.020  1.514
 WP1  CAG  H1   single    0.970  0.020  1.090
 WP1  CAG  H2   single    0.970  0.020  1.090
 WP1  CAJ  H3   single    0.970  0.020  1.090
 WP1  CAJ  H4   single    0.970  0.020  1.090
 WP1  CAJ  H5   single    0.970  0.020  1.090
 WP1  CAK  H6   single    0.970  0.020  1.090
 WP1  CAK  H7   single    0.970  0.020  1.090
 WP1  CAK  H8   single    0.970  0.020  1.090
 WP1  CAA  H9   single    0.930  0.020  1.080
 WP1  CAF  H10  single    0.930  0.020  1.080
 WP1  CAE  H11  single    0.930  0.020  1.080
 WP1  NAM  H12  single    0.860  0.020  1.020
 WP1  NAM  H13  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
 WP1  H2   CAG  H1   107.25  3.000
 WP1  H2   CAG  CAB  113.21  3.000
 WP1  H1   CAG  CAB  111.04  3.000
 WP1  H2   CAG  CAH  111.57  3.000
 WP1  H1   CAG  CAH  111.69  3.000
 WP1  CAB  CAG  CAH  102.15  3.000
 WP1  OAI  CAH  CAK  107.59  3.000
 WP1  CAK  CAH  CAJ  111.73  3.000
 WP1  OAI  CAH  CAJ  107.33  3.000
 WP1  CAK  CAH  CAG  113.42  3.000
 WP1  OAI  CAH  CAG  104.83  3.000
 WP1  CAJ  CAH  CAG  111.43  3.000
 WP1  H5   CAJ  H4   108.48  3.000
 WP1  H5   CAJ  H3   107.75  3.000
 WP1  H4   CAJ  H3   108.01  3.000
 WP1  H5   CAJ  CAH  111.45  3.000
 WP1  H4   CAJ  CAH  111.06  3.000
 WP1  H3   CAJ  CAH  109.97  3.000
 WP1  H8   CAK  H7   107.80  3.000
 WP1  H8   CAK  H6   107.91  3.000
 WP1  H7   CAK  H6   108.65  3.000
 WP1  H8   CAK  CAH  109.74  3.000
 WP1  H7   CAK  CAH  111.32  3.000
 WP1  H6   CAK  CAH  111.29  3.000
 WP1  CAC  OAI  CAH  108.88  3.000
 WP1  CAD  CAC  CAB  121.73  3.000
 WP1  CAB  CAC  OAI  112.84  3.000
 WP1  CAD  CAC  OAI  125.40  3.000
 WP1  CAA  CAB  CAC  120.49  3.000
 WP1  CAC  CAB  CAG  107.96  3.000
 WP1  CAA  CAB  CAG  131.53  3.000
 WP1  H9   CAA  CAF  120.49  3.000
 WP1  H9   CAA  CAB  120.54  3.000
 WP1  CAF  CAA  CAB  118.97  3.000
 WP1  H10  CAF  CAE  119.69  3.000
 WP1  H10  CAF  CAA  120.19  3.000
 WP1  CAE  CAF  CAA  120.12  3.000
 WP1  H11  CAE  CAD  119.41  3.000
 WP1  H11  CAE  CAF  118.74  3.000
 WP1  CAD  CAE  CAF  121.84  3.000
 WP1  CAL  CAD  CAE  122.09  3.000
 WP1  CAL  CAD  CAC  121.07  3.000
 WP1  CAE  CAD  CAC  116.82  3.000
 WP1  NAM  CAL  OAN  122.82  3.000
 WP1  NAM  CAL  CAD  115.32  3.000
 WP1  OAN  CAL  CAD  121.86  3.000
 WP1  H13  NAM  H12  116.91  3.000
 WP1  H13  NAM  CAL  119.60  3.000
 WP1  H12  NAM  CAL  122.00  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
 WP1  CONST_01  CAF  CAE  CAD  CAC     0.00   0.0  0
 WP1  CONST_02  CAF  CAA  CAB  CAC     0.00   0.0  0
 WP1  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 WP1  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 WP1  CONST_05  CAD  CAE  CAF  CAA     0.00   0.0  0
 WP1  CONST_06  CAD  CAC  CAB  CAA     0.00   0.0  0
 WP1  CONST_07  CAL  CAD  CAC  OAI     0.00   0.0  0
 WP1  CONST_08  CAL  CAD  CAC  CAB   180.00   0.0  0
 WP1  CONST_09  CAL  CAD  CAE  CAF   180.00   0.0  0
 WP1  CONST_10  H9   CAA  CAB  CAG     0.00   0.0  0
 WP1  CONST_11  H11  CAE  CAD  CAC   180.00   0.0  0
 WP1  CONST_12  H10  CAF  CAA  CAB   180.00   0.0  0
 WP1  CONST_13  H12  NAM  CAL  CAD     0.00   0.0  0
 WP1  CONST_14  H13  NAM  CAL  CAD   180.00   0.0  0
 WP1  Var_01    CAD  CAC  OAI  CAH   167.91  30.0  1
 WP1  Var_02    CAA  CAB  CAG  CAH  -169.81  30.0  1
 WP1  Var_03    CAB  CAG  CAH  OAI   -17.34  30.0  1
 WP1  Var_04    OAN  CAL  CAD  CAC    32.22  30.0  2
 WP1  Var_05    H3   CAJ  CAH  CAG    67.03  30.0  3
 WP1  Var_06    H6   CAK  CAH  CAG    54.59  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
 WP1  plan-1  CAD  0.020
 WP1  plan-1  CAL  0.020
 WP1  plan-1  OAN  0.020
 WP1  plan-1  NAM  0.020
 WP1  plan-1  H12  0.020
 WP1  plan-1  H13  0.020
 WP1  plan-2  CAG  0.020
 WP1  plan-2  OAI  0.020
 WP1  plan-2  CAC  0.020
 WP1  plan-2  CAB  0.020
 WP1  plan-2  CAA  0.020
 WP1  plan-2  CAF  0.020
 WP1  plan-2  CAE  0.020
 WP1  plan-2  CAD  0.020
 WP1  plan-2  CAL  0.020
 WP1  plan-2  H9   0.020
 WP1  plan-2  H10  0.020
 WP1  plan-2  H11  0.020

