# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:03:17 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(3-methylphenyl)pyrrolidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(NC(=O)N2CCCC2)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
 FHV  FHV  N-(3-methylphenyl)pyrrolidine-1-carboxamide  ligand  31  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FHV
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
 FHV  C01   C  CH3   0  -0.725   4.5028   1.7867   0.4735
 FHV  C02   C  CR6   0   0.113   3.5507   0.6656   0.1733
 FHV  C03   C  CR16  0  -0.321   4.0230  -0.6041  -0.1543
 FHV  C04   C  CR16  0  -0.236   3.1266  -1.6163  -0.4596
 FHV  C05   C  CR16  0  -0.327   1.7555  -1.4001  -0.4458
 FHV  C06   C  CR6   0   0.398   1.2690  -0.1378  -0.1046
 FHV  N07   N  NH1   0  -0.800  -0.0866   0.1963  -0.1006
 FHV  C08   C  C     0   0.726  -1.1403  -0.6545   0.1470
 FHV  O09   O  O     0  -0.533  -0.9904  -1.8394   0.4216
 FHV  N10   N  NT    0  -0.511  -2.3591  -0.0815   0.0657
 FHV  C11   C  CH2   0  -0.251  -3.5647  -0.8439   0.3664
 FHV  C12   C  CH2   0  -0.483  -4.6509   0.2247   0.3885
 FHV  C13   C  CH2   0  -0.474  -4.1545   1.2481  -0.6273
 FHV  C14   C  CH2   0  -0.300  -2.6486   1.2745  -0.3850
 FHV  C15   C  CR16  0  -0.407   2.1786   0.8784   0.2013
 FHV  H011  H  HCH3  0   0.248   4.8931   2.2225  -0.4484
 FHV  H012  H  HCH3  0   0.243   4.0197   2.5867   1.0329
 FHV  H013  H  HCH3  0   0.244   5.3593   1.4393   1.0516
 FHV  H03   H  HCR6  0   0.243   5.0888  -0.7971  -0.1741
 FHV  H15   H  HCR6  0   0.256   1.8013   1.8590   0.4733
 FHV  H04   H  HCR6  0   0.252   3.4970  -2.5990  -0.7228
 FHV  H05   H  HCR6  0   0.264   1.0849  -2.2046  -0.7026
 FHV  H07   H  HNH1  0   0.421  -0.2738   1.1869  -0.0913
 FHV  H111  H  HCH2  0   0.231  -3.7572  -1.5908  -0.4098
 FHV  H112  H  HCH2  0   0.245  -3.4762  -1.3700   1.3172
 FHV  H141  H  HCH2  0   0.243  -2.3896   2.0120   0.3829
 FHV  H142  H  HCH2  0   0.254  -2.0949   1.5244  -1.2925
 FHV  H121  H  HCH2  0   0.252  -5.6321  -0.1815   0.1462
 FHV  H122  H  HCH2  0   0.239  -4.7115   0.6775   1.3804
 FHV  H131  H  HCH2  0   0.241  -4.3625   0.9049  -1.6428
 FHV  H132  H  HCH2  0   0.253  -4.6048   2.2325  -0.5074

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
 FHV  C01  C02   single    1.501  0.020  1.501
 FHV  C02  C03   aromatic  1.394  0.020  1.394
 FHV  C02  C15   aromatic  1.389  0.020  1.389
 FHV  C03  C04   aromatic  1.386  0.020  1.386
 FHV  C04  C05   aromatic  1.388  0.020  1.388
 FHV  C05  C06   aromatic  1.395  0.020  1.395
 FHV  C06  N07   single    1.396  0.020  1.396
 FHV  C06  C15   aromatic  1.398  0.020  1.398
 FHV  N07  C08   single    1.377  0.020  1.377
 FHV  C08  O09   double    1.226  0.020  1.226
 FHV  C08  N10   single    1.349  0.020  1.349
 FHV  N10  C11   single    1.458  0.020  1.458
 FHV  N10  C14   single    1.458  0.020  1.458
 FHV  C11  C12   single    1.524  0.020  1.524
 FHV  C12  C13   single    1.525  0.020  1.525
 FHV  C13  C14   single    1.526  0.020  1.526
 FHV  C01  H011  single    0.970  0.020  1.090
 FHV  C01  H012  single    0.970  0.020  1.090
 FHV  C01  H013  single    0.970  0.020  1.090
 FHV  C03  H03   single    0.930  0.020  1.080
 FHV  C15  H15   single    0.930  0.020  1.080
 FHV  C04  H04   single    0.930  0.020  1.080
 FHV  C05  H05   single    0.930  0.020  1.080
 FHV  N07  H07   single    0.860  0.020  1.020
 FHV  C11  H111  single    0.970  0.020  1.090
 FHV  C11  H112  single    0.970  0.020  1.090
 FHV  C14  H141  single    0.970  0.020  1.090
 FHV  C14  H142  single    0.970  0.020  1.090
 FHV  C12  H121  single    0.970  0.020  1.090
 FHV  C12  H122  single    0.970  0.020  1.090
 FHV  C13  H131  single    0.970  0.020  1.090
 FHV  C13  H132  single    0.970  0.020  1.090

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
 FHV  H013  C01  H012  108.07  3.000
 FHV  H013  C01  H011  107.11  3.000
 FHV  H012  C01  H011  107.41  3.000
 FHV  H013  C01  C02   111.49  3.000
 FHV  H012  C01  C02   111.71  3.000
 FHV  H011  C01  C02   110.85  3.000
 FHV  C15   C02  C03   118.63  3.000
 FHV  C15   C02  C01   120.54  3.000
 FHV  C03   C02  C01   120.82  3.000
 FHV  H03   C03  C04   120.14  3.000
 FHV  H03   C03  C02   120.00  3.000
 FHV  C04   C03  C02   119.86  3.000
 FHV  H04   C04  C05   118.80  3.000
 FHV  H04   C04  C03   119.67  3.000
 FHV  C05   C04  C03   121.53  3.000
 FHV  H05   C05  C06   121.09  3.000
 FHV  H05   C05  C04   119.71  3.000
 FHV  C06   C05  C04   119.19  3.000
 FHV  C15   C06  N07   117.21  3.000
 FHV  C15   C06  C05   118.97  3.000
 FHV  N07   C06  C05   123.77  3.000
 FHV  H07   N07  C08   117.61  3.000
 FHV  H07   N07  C06   114.55  3.000
 FHV  C08   N07  C06   126.56  3.000
 FHV  N10   C08  O09   122.32  3.000
 FHV  N10   C08  N07   114.71  3.000
 FHV  O09   C08  N07   122.97  3.000
 FHV  C14   N10  C11   112.71  3.000
 FHV  C14   N10  C08   126.37  3.000
 FHV  C11   N10  C08   120.83  3.000
 FHV  H112  C11  H111  107.66  3.000
 FHV  H112  C11  C12   112.56  3.000
 FHV  H111  C11  C12   111.32  3.000
 FHV  H112  C11  N10   111.42  3.000
 FHV  H111  C11  N10   110.86  3.000
 FHV  C12   C11  N10   103.05  3.000
 FHV  H122  C12  H121  107.87  3.000
 FHV  H122  C12  C13   110.17  3.000
 FHV  H121  C12  C13   113.28  3.000
 FHV  H122  C12  C11   110.09  3.000
 FHV  H121  C12  C11   112.17  3.000
 FHV  C13   C12  C11   103.23  3.000
 FHV  H132  C13  H131  107.92  3.000
 FHV  H132  C13  C14   112.03  3.000
 FHV  H131  C13  C14   109.94  3.000
 FHV  H132  C13  C12   113.49  3.000
 FHV  H131  C13  C12   110.28  3.000
 FHV  C14   C13  C12   103.13  3.000
 FHV  H142  C14  H141  107.97  3.000
 FHV  H142  C14  C13   111.87  3.000
 FHV  H141  C14  C13   110.87  3.000
 FHV  H142  C14  N10   111.66  3.000
 FHV  H141  C14  N10   111.25  3.000
 FHV  C13   C14  N10   103.24  3.000
 FHV  H15   C15  C06   119.04  3.000
 FHV  H15   C15  C02   119.14  3.000
 FHV  C06   C15  C02   121.82  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
 FHV  CONST_01  C05   C04  C03  C02    0.00   0.0  0
 FHV  CONST_02  C05   C06  C15  C02    0.00   0.0  0
 FHV  CONST_03  C06   C15  C02  C03    0.00   0.0  0
 FHV  CONST_04  C06   C05  C04  C03    0.00   0.0  0
 FHV  CONST_05  C15   C02  C03  C04    0.00   0.0  0
 FHV  CONST_06  C15   C06  C05  C04    0.00   0.0  0
 FHV  CONST_07  C04   C03  C02  C01  180.00   0.0  0
 FHV  CONST_08  C06   C15  C02  C01  180.00   0.0  0
 FHV  CONST_09  N07   C06  C15  C02  180.00   0.0  0
 FHV  CONST_10  N07   C06  C05  C04  180.00   0.0  0
 FHV  CONST_11  H04   C04  C03  C02  180.00   0.0  0
 FHV  CONST_12  H15   C15  C02  C03  180.00   0.0  0
 FHV  CONST_13  H05   C05  C04  C03  180.00   0.0  0
 FHV  CONST_14  H03   C03  C04  C05  180.00   0.0  0
 FHV  CONST_15  C11   N10  C08  O09    0.00   0.0  0
 FHV  CONST_16  C14   N10  C08  O09  180.00   0.0  0
 FHV  CONST_18  N10   C08  N07  C06  180.00   0.0  0
 FHV  CONST_20  C11   N10  C08  N07  180.00   0.0  0
 FHV  CONST_21  C14   N10  C08  N07    0.00   0.0  0
 FHV  CONST_23  O09   C08  N07  C06    0.00   0.0  0
 FHV  Var_01    C13   C12  C11  N10   31.42  30.0  1
 FHV  Var_02    C12   C13  C14  N10   30.42  30.0  1
 FHV  Var_03    C13   C14  N10  C11  -11.14  30.0  1
 FHV  Var_04    C14   C13  C12  C11  -38.57  30.0  1
 FHV  Var_05    C14   N10  C11  C12  -12.80  30.0  1
 FHV  Var_06    H011  C01  C02  C03   80.07  30.0  2

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
 FHV  plan-1  C01  0.020
 FHV  plan-1  C02  0.020
 FHV  plan-1  C03  0.020
 FHV  plan-1  C04  0.020
 FHV  plan-1  C05  0.020
 FHV  plan-1  C06  0.020
 FHV  plan-1  N07  0.020
 FHV  plan-1  C15  0.020
 FHV  plan-1  H03  0.020
 FHV  plan-1  H15  0.020
 FHV  plan-1  H04  0.020
 FHV  plan-1  H05  0.020
 FHV  plan-2  C06  0.020
 FHV  plan-2  N07  0.020
 FHV  plan-2  C08  0.020
 FHV  plan-2  O09  0.020
 FHV  plan-2  N10  0.020
 FHV  plan-2  C11  0.020
 FHV  plan-2  C14  0.020
 FHV  plan-2  H07  0.020

