# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:40:06 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(NC(=O)CN2CCCC2)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
 EJQ  EJQ  ~{N}-(4-fluorophenyl)-2-pyrrolidin-1-yl-ethanamide  ligand  31  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EJQ
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
 EJQ  C10  C  CH2   0  -0.411   1.9828  -0.9257  -0.3230
 EJQ  C13  C  CH2   0  -0.464   4.7928   1.2007   0.7149
 EJQ  C15  C  CH2   0  -0.276   4.3851  -0.8364  -0.5360
 EJQ  C01  C  CR16  0  -0.296  -2.1797   0.8915  -0.2329
 EJQ  C02  C  CR16  0  -0.401  -3.5396   1.1705  -0.1961
 EJQ  C03  C  CR6   0   0.509  -4.4271   0.1936   0.2029
 EJQ  C04  C  CR16  0  -0.398  -3.9947  -1.0653   0.5717
 EJQ  C05  C  CR16  0  -0.330  -2.6394  -1.3415   0.5301
 EJQ  C06  C  CR6   0   0.364  -1.7154  -0.3740   0.1285
 EJQ  C08  C  C     0   0.525   0.6990  -0.1148  -0.4192
 EJQ  C12  C  CH2   0  -0.282   3.3665   0.6694   0.8717
 EJQ  C14  C  CH2   0  -0.466   5.4699   0.2006  -0.2479
 EJQ  N07  N  NH1   0  -0.743  -0.3666  -0.7453   0.1363
 EJQ  N11  N  NT    0  -0.419   3.1497  -0.0950  -0.3453
 EJQ  O09  O  O     0  -0.459   0.6433   0.9675  -0.9693
 EJQ  H1   H  HCH2  0   0.226   1.9497  -1.5849   0.5620
 EJQ  H2   H  HCH2  0   0.287   1.9986  -1.5892  -1.1953
 EJQ  H3   H  HCH2  0   0.236   4.7884   2.2046   0.2902
 EJQ  H4   H  HCH2  0   0.235   5.2996   1.2623   1.6776
 EJQ  H5   H  HCH2  0   0.237   4.4381  -1.2547  -1.5433
 EJQ  H6   H  HCH2  0   0.194   4.4666  -1.6758   0.1751
 EJQ  H7   H  HCR6  0   0.287  -1.4984   1.6680  -0.5380
 EJQ  H8   H  HCR6  0   0.282  -3.8960   2.1526  -0.4780
 EJQ  H9   H  HCR6  0   0.283  -4.7001  -1.8242   0.8838
 EJQ  H10  H  HCR6  0   0.281  -2.2959  -2.3281   0.8167
 EJQ  H11  H  HCH2  0   0.195   3.2976   0.0235   1.7638
 EJQ  H12  H  HCH2  0   0.237   2.6253   1.4622   0.9824
 EJQ  H13  H  HCH2  0   0.235   5.7798   0.6994  -1.1663
 EJQ  H14  H  HCH2  0   0.235   6.3574  -0.2607   0.1834
 EJQ  H15  H  HNH1  0   0.415  -0.1756  -1.6394   0.5628
 EJQ  F16  F  F     0  -0.318  -5.7420   0.4716   0.2373

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
 EJQ  C15  C14  single    1.528  0.020  1.528
 EJQ  C15  N11  single    1.453  0.020  1.453
 EJQ  C10  C08  single    1.521  0.020  1.521
 EJQ  C10  N11  single    1.433  0.020  1.433
 EJQ  N07  C08  single    1.357  0.020  1.357
 EJQ  N07  C06  single    1.399  0.020  1.399
 EJQ  C14  C13  single    1.545  0.020  1.545
 EJQ  C08  O09  double    1.215  0.020  1.215
 EJQ  C06  C05  aromatic  1.397  0.020  1.397
 EJQ  C06  C01  aromatic  1.396  0.020  1.396
 EJQ  C05  C04  aromatic  1.384  0.020  1.384
 EJQ  N11  C12  single    1.453  0.020  1.453
 EJQ  C01  C02  aromatic  1.389  0.020  1.389
 EJQ  C04  C03  aromatic  1.381  0.020  1.381
 EJQ  C02  C03  aromatic  1.379  0.020  1.379
 EJQ  C03  F16  single    1.344  0.020  1.344
 EJQ  C12  C13  single    1.530  0.020  1.530
 EJQ  C10  H1   single    0.970  0.020  1.090
 EJQ  C10  H2   single    0.970  0.020  1.090
 EJQ  C13  H3   single    0.970  0.020  1.090
 EJQ  C13  H4   single    0.970  0.020  1.090
 EJQ  C15  H5   single    0.970  0.020  1.090
 EJQ  C15  H6   single    0.970  0.020  1.090
 EJQ  C01  H7   single    0.930  0.020  1.080
 EJQ  C02  H8   single    0.930  0.020  1.080
 EJQ  C04  H9   single    0.930  0.020  1.080
 EJQ  C05  H10  single    0.930  0.020  1.080
 EJQ  C12  H11  single    0.970  0.020  1.090
 EJQ  C12  H12  single    0.970  0.020  1.090
 EJQ  C14  H13  single    0.970  0.020  1.090
 EJQ  C14  H14  single    0.970  0.020  1.090
 EJQ  N07  H15  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
 EJQ  H2   C10  H1   106.08  3.000
 EJQ  H2   C10  N11  109.08  3.000
 EJQ  H1   C10  N11  112.53  3.000
 EJQ  H2   C10  C08  106.53  3.000
 EJQ  H1   C10  C08  110.09  3.000
 EJQ  N11  C10  C08  112.17  3.000
 EJQ  H4   C13  H3   107.10  3.000
 EJQ  H4   C13  C14  112.55  3.000
 EJQ  H3   C13  C14  110.81  3.000
 EJQ  H4   C13  C12  111.26  3.000
 EJQ  H3   C13  C12  110.85  3.000
 EJQ  C14  C13  C12  104.34  3.000
 EJQ  H6   C15  H5   107.43  3.000
 EJQ  H6   C15  N11  111.49  3.000
 EJQ  H5   C15  N11  110.96  3.000
 EJQ  H6   C15  C14  110.02  3.000
 EJQ  H5   C15  C14  113.54  3.000
 EJQ  N11  C15  C14  103.45  3.000
 EJQ  H7   C01  C06  121.10  3.000
 EJQ  H7   C01  C02  118.82  3.000
 EJQ  C06  C01  C02  120.07  3.000
 EJQ  H8   C02  C03  120.43  3.000
 EJQ  H8   C02  C01  119.87  3.000
 EJQ  C03  C02  C01  119.71  3.000
 EJQ  F16  C03  C04  119.20  3.000
 EJQ  F16  C03  C02  119.36  3.000
 EJQ  C04  C03  C02  121.44  3.000
 EJQ  H9   C04  C05  120.47  3.000
 EJQ  H9   C04  C03  120.81  3.000
 EJQ  C05  C04  C03  118.72  3.000
 EJQ  H10  C05  C06  119.81  3.000
 EJQ  H10  C05  C04  118.98  3.000
 EJQ  C06  C05  C04  121.21  3.000
 EJQ  N07  C06  C05  116.90  3.000
 EJQ  C05  C06  C01  118.85  3.000
 EJQ  N07  C06  C01  124.25  3.000
 EJQ  O09  C08  N07  124.26  3.000
 EJQ  O09  C08  C10  122.82  3.000
 EJQ  N07  C08  C10  112.90  3.000
 EJQ  H12  C12  H11  107.51  3.000
 EJQ  H12  C12  N11  111.46  3.000
 EJQ  H11  C12  N11  111.08  3.000
 EJQ  H12  C12  C13  113.05  3.000
 EJQ  H11  C12  C13  110.14  3.000
 EJQ  N11  C12  C13  103.65  3.000
 EJQ  H14  C14  H13  107.20  3.000
 EJQ  H14  C14  C15  111.45  3.000
 EJQ  H13  C14  C15  110.70  3.000
 EJQ  H14  C14  C13  112.62  3.000
 EJQ  H13  C14  C13  110.70  3.000
 EJQ  C15  C14  C13  104.23  3.000
 EJQ  H15  N07  C08  115.86  3.000
 EJQ  H15  N07  C06  114.84  3.000
 EJQ  C08  N07  C06  129.16  3.000
 EJQ  C12  N11  C15  104.56  3.000
 EJQ  C12  N11  C10  114.43  3.000
 EJQ  C15  N11  C10  113.50  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
 EJQ  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 EJQ  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 EJQ  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 EJQ  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 EJQ  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 EJQ  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 EJQ  CONST_07  F16  C03  C02  C01   180.00   0.0  0
 EJQ  CONST_08  N07  C06  C01  C02   180.00   0.0  0
 EJQ  CONST_09  N07  C06  C05  C04   180.00   0.0  0
 EJQ  CONST_10  F16  C03  C04  C05   180.00   0.0  0
 EJQ  CONST_11  H10  C05  C06  C01   180.00   0.0  0
 EJQ  CONST_12  H9   C04  C03  C02   180.00   0.0  0
 EJQ  CONST_13  H7   C01  C02  C03   180.00   0.0  0
 EJQ  CONST_14  H8   C02  C03  C04   180.00   0.0  0
 EJQ  CONST_15  C08  N07  C06  C01     0.00   0.0  0
 EJQ  CONST_16  C08  N07  C06  C05   180.00   0.0  0
 EJQ  CONST_17  H15  N07  C06  C01   180.00   0.0  0
 EJQ  CONST_18  C06  N07  C08  C10   180.00   0.0  0
 EJQ  CONST_19  O09  C08  N07  C06     0.00   0.0  0
 EJQ  Var_01    N11  C15  C14  C13    26.75  30.0  1
 EJQ  Var_02    C15  N11  C12  C13    42.99  30.0  1
 EJQ  Var_03    C12  C13  C14  C15    -1.25  30.0  1
 EJQ  Var_04    C14  C15  N11  C12   -43.82  30.0  1
 EJQ  Var_05    N11  C12  C13  C14   -24.67  30.0  1
 EJQ  Var_06    C08  C10  N11  C15  -167.88  30.0  1
 EJQ  Var_07    N11  C10  C08  N07  -154.28  30.0  1

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
 EJQ  plan-1  C01  0.020
 EJQ  plan-1  C02  0.020
 EJQ  plan-1  C03  0.020
 EJQ  plan-1  C04  0.020
 EJQ  plan-1  C05  0.020
 EJQ  plan-1  C06  0.020
 EJQ  plan-1  N07  0.020
 EJQ  plan-1  H7   0.020
 EJQ  plan-1  H8   0.020
 EJQ  plan-1  H9   0.020
 EJQ  plan-1  H10  0.020
 EJQ  plan-1  F16  0.020
 EJQ  plan-2  C10  0.020
 EJQ  plan-2  C06  0.020
 EJQ  plan-2  C08  0.020
 EJQ  plan-2  N07  0.020
 EJQ  plan-2  O09  0.020
 EJQ  plan-2  H15  0.020

