# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 17:20:59 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)c1ccc(NC(=O)C2CC2)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
 WV1  WV1  N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide  ligand  31  15  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WV1
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
 WV1  C4   C  CR16  0  -0.324   3.2241  -12.2598  -29.9526
 WV1  C5   C  CR16  0  -0.318   4.5274  -12.2897  -29.4850
 WV1  C6   C  CR6   0   0.165   5.0375  -13.4073  -28.8336
 WV1  C11  C  CH2   0  -0.462  -2.5699  -13.7421  -30.0435
 WV1  C7   C  CH1   0  -0.198   6.4643  -13.4385  -28.3339
 WV1  C8   C  CH3   0  -0.662   6.5319  -13.7269  -26.8335
 WV1  C9   C  C     0   0.581  -0.0155  -13.9872  -29.9796
 WV1  C10  C  CH1   0  -0.432  -1.2377  -13.5926  -30.7295
 WV1  C12  C  CH2   0  -0.463  -2.1987  -14.6834  -31.1284
 WV1  N1   N  NH2   0  -0.781   7.2454  -14.3638  -29.1534
 WV1  C3   C  CR6   0   0.349   2.3831  -13.3603  -29.7887
 WV1  C1   C  CR16  0  -0.301   4.1910  -14.5015  -28.6809
 WV1  C2   C  CR16  0  -0.292   2.8855  -14.4946  -29.1491
 WV1  O1   O  O     0  -0.474  -0.0166  -14.8808  -29.1496
 WV1  H3   H  HCR6  0   0.264   2.8554  -11.3699  -30.4502
 WV1  H4   H  HCR6  0   0.249   5.1566  -11.4188  -29.6275
 WV1  H14  H  HCH2  0   0.258  -2.5642  -14.1088  -29.0256
 WV1  H5   H  HCH1  0   0.238   6.8849  -12.4424  -28.5001
 WV1  H10  H  HCH3  0   0.229   7.5672  -13.7024  -26.4885
 WV1  H8   H  HCH3  0   0.224   5.9705  -12.9898  -26.2574
 WV1  H9   H  HCH3  0   0.221   6.1278  -14.7140  -26.6000
 WV1  H12  H  HCH1  0   0.282  -1.1380  -12.7621  -31.4189
 WV1  H15  H  HCH2  0   0.263  -2.6759  -14.5801  -32.0936
 WV1  H16  H  HCH2  0   0.258  -1.9358  -15.6977  -30.8578
 WV1  H7   H  HNH2  0   0.345   8.2053  -14.3596  -28.8265
 WV1  H6   H  HNH2  0   0.338   6.9144  -15.3100  -28.9972
 WV1  H1   H  HCR6  0   0.250   4.5468  -15.3989  -28.1872
 WV1  H2   H  HCR6  0   0.270   2.2748  -15.3728  -29.0168
 WV1  N2   N  NH1   0  -0.756   1.0874  -13.2647  -30.3111
 WV1  H13  H  HCH2  0   0.263  -3.3094  -12.9793  -30.2473
 WV1  H11  H  HNH1  0   0.413   0.9422  -12.5034  -30.9570

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
 WV1  C12  C10  single    1.508  0.020  1.508
 WV1  C12  C11  single    1.484  0.020  1.484
 WV1  N2   C9   single    1.359  0.020  1.359
 WV1  N2   C3   single    1.400  0.020  1.400
 WV1  C4   C3   aromatic  1.395  0.020  1.395
 WV1  C4   C5   aromatic  1.385  0.020  1.385
 WV1  C10  C9   single    1.487  0.020  1.487
 WV1  C10  C11  single    1.506  0.020  1.506
 WV1  C9   O1   double    1.220  0.020  1.220
 WV1  C3   C2   aromatic  1.396  0.020  1.396
 WV1  C5   C6   aromatic  1.390  0.020  1.390
 WV1  C2   C1   aromatic  1.387  0.020  1.387
 WV1  C6   C1   aromatic  1.392  0.020  1.392
 WV1  C6   C7   single    1.512  0.020  1.512
 WV1  N1   C7   single    1.462  0.020  1.462
 WV1  C7   C8   single    1.529  0.020  1.529
 WV1  C4   H3   single    0.930  0.020  1.080
 WV1  C5   H4   single    0.930  0.020  1.080
 WV1  C11  H13  single    0.970  0.020  1.090
 WV1  C11  H14  single    0.970  0.020  1.090
 WV1  C7   H5   single    0.970  0.020  1.090
 WV1  C8   H10  single    0.970  0.020  1.090
 WV1  C8   H8   single    0.970  0.020  1.090
 WV1  C8   H9   single    0.970  0.020  1.090
 WV1  C10  H12  single    0.970  0.020  1.090
 WV1  C12  H15  single    0.970  0.020  1.090
 WV1  C12  H16  single    0.970  0.020  1.090
 WV1  N1   H7   single    0.890  0.020  1.040
 WV1  N1   H6   single    0.890  0.020  1.040
 WV1  N2   H11  single    0.860  0.020  1.020
 WV1  C1   H1   single    0.930  0.020  1.080
 WV1  C2   H2   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
 WV1  H3   C4   C3   119.77  3.000
 WV1  H3   C4   C5   119.52  3.000
 WV1  C3   C4   C5   120.71  3.000
 WV1  H4   C5   C6   119.64  3.000
 WV1  H4   C5   C4   118.98  3.000
 WV1  C6   C5   C4   121.38  3.000
 WV1  C1   C6   C7   121.43  3.000
 WV1  C7   C6   C5   121.17  3.000
 WV1  C1   C6   C5   117.40  3.000
 WV1  H14  C11  H13  114.83  3.000
 WV1  H14  C11  C12  118.14  3.000
 WV1  H13  C11  C12  118.73  3.000
 WV1  H14  C11  C10  117.23  3.000
 WV1  H13  C11  C10  116.67  3.000
 WV1  C12  C11  C10   60.56  3.000
 WV1  H5   C7   N1   106.60  3.000
 WV1  H5   C7   C8   107.68  3.000
 WV1  N1   C7   C8   114.01  3.000
 WV1  H5   C7   C6   107.09  3.000
 WV1  C8   C7   C6   111.70  3.000
 WV1  N1   C7   C6   109.39  3.000
 WV1  H9   C8   H8   107.90  3.000
 WV1  H9   C8   H10  107.68  3.000
 WV1  H8   C8   H10  107.82  3.000
 WV1  H9   C8   C7   111.34  3.000
 WV1  H8   C8   C7   111.59  3.000
 WV1  H10  C8   C7   110.35  3.000
 WV1  O1   C9   N2   123.79  3.000
 WV1  O1   C9   C10  122.47  3.000
 WV1  N2   C9   C10  113.75  3.000
 WV1  H12  C10  C12  116.41  3.000
 WV1  H12  C10  C9   116.64  3.000
 WV1  C12  C10  C9   117.73  3.000
 WV1  H12  C10  C11  116.56  3.000
 WV1  C9   C10  C11  118.10  3.000
 WV1  C12  C10  C11   58.99  3.000
 WV1  H16  C12  H15  114.83  3.000
 WV1  H16  C12  C10  117.21  3.000
 WV1  H15  C12  C10  116.63  3.000
 WV1  H16  C12  C11  118.20  3.000
 WV1  H15  C12  C11  118.78  3.000
 WV1  C10  C12  C11   60.45  3.000
 WV1  H6   N1   H7   105.25  3.000
 WV1  H6   N1   C7   109.25  3.000
 WV1  H7   N1   C7   108.81  3.000
 WV1  C2   C3   N2   124.02  3.000
 WV1  C2   C3   C4   118.56  3.000
 WV1  N2   C3   C4   117.40  3.000
 WV1  H1   C1   C2   117.82  3.000
 WV1  H1   C1   C6   120.07  3.000
 WV1  C2   C1   C6   122.11  3.000
 WV1  H2   C2   C1   119.20  3.000
 WV1  H2   C2   C3   120.96  3.000
 WV1  C1   C2   C3   119.84  3.000
 WV1  H11  N2   C3   115.05  3.000
 WV1  H11  N2   C9   116.13  3.000
 WV1  C3   N2   C9   128.57  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
 WV1  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 WV1  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 WV1  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 WV1  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 WV1  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 WV1  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 WV1  CONST_07  C7   C6   C5   C4    180.00   0.0  0
 WV1  CONST_08  N2   C3   C4   C5    180.00   0.0  0
 WV1  CONST_09  C2   C1   C6   C7    180.00   0.0  0
 WV1  CONST_10  C1   C2   C3   N2    180.00   0.0  0
 WV1  CONST_11  H2   C2   C3   C4    180.00   0.0  0
 WV1  CONST_12  H1   C1   C6   C5    180.00   0.0  0
 WV1  CONST_13  H3   C4   C5   C6    180.00   0.0  0
 WV1  CONST_14  H4   C5   C4   C3    180.00   0.0  0
 WV1  CONST_15  C3   N2   C9   C10   180.00   0.0  0
 WV1  CONST_18  H11  N2   C3   C4      0.00   0.0  0
 WV1  CONST_19  O1   C9   N2   C3      0.00   0.0  0
 WV1  Var_01    C9   C10  C12  C11   107.75  30.0  1
 WV1  Var_02    H13  C11  C12  C10   106.16  30.0  1
 WV1  Var_03    N2   C9   C10  C11  -148.96  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
 WV1  chir_01  C7   C6   N1  C8   positiv
 WV1  chir_02  C10  C12  C9  C11  both

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
 WV1  plan-1  C4   0.020
 WV1  plan-1  C5   0.020
 WV1  plan-1  C6   0.020
 WV1  plan-1  C7   0.020
 WV1  plan-1  C3   0.020
 WV1  plan-1  C1   0.020
 WV1  plan-1  C2   0.020
 WV1  plan-1  H3   0.020
 WV1  plan-1  H4   0.020
 WV1  plan-1  H1   0.020
 WV1  plan-1  H2   0.020
 WV1  plan-1  N2   0.020
 WV1  plan-2  C9   0.020
 WV1  plan-2  C10  0.020
 WV1  plan-2  C3   0.020
 WV1  plan-2  O1   0.020
 WV1  plan-2  N2   0.020
 WV1  plan-2  H11  0.020

