# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:06:34 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(c1ccc(OC[C@H]2CCCN2)cc1)c3ccc(cc3)c4cscc4
#
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
 798  798  {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone  ligand  47  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_798
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
 798  O8    O  O     0  -0.402  -0.8725   3.6804  -0.1488
 798  C7    C  C     0   0.349  -0.7126   2.4731  -0.1121
 798  C9    C  CR6   0  -0.058  -1.9006   1.5764  -0.0805
 798  C10   C  CR16  0  -0.254  -3.0432   1.9857   0.6075
 798  C11   C  CR16  0  -0.282  -4.1794   1.2012   0.6146
 798  C12   C  CR6   0   0.117  -4.2240  -0.0081  -0.0841
 798  C15   C  CR5   0   0.179  -5.4259  -0.8472  -0.0732
 798  C16   C  CR15  0  -0.535  -6.2952  -0.9364   0.9798
 798  S17   S  S2    0   0.268  -7.5804  -2.0132   0.6676
 798  C18   C  CR15  0  -0.441  -6.9785  -2.3653  -0.8948
 798  C19   C  CR15  0  -0.192  -5.8332  -1.6841  -1.1557
 798  C13   C  CR16  0  -0.280  -3.0883  -0.3993  -0.7930
 798  C14   C  CR16  0  -0.252  -1.9414   0.3755  -0.7858
 798  C6    C  CR6   0  -0.050   0.6402   1.8833  -0.0978
 798  C5    C  CR16  0  -0.221   1.7207   2.6339  -0.5783
 798  C4    C  CR16  0  -0.312   3.0006   2.1355  -0.5455
 798  C3    C  CR6   0   0.414   3.2511   0.8704   0.0005
 798  C2    C  CR16  0  -0.350   2.1893   0.1219   0.5065
 798  C1    C  CR16  0  -0.256   0.9017   0.6297   0.4475
 798  O20   O  O2    0  -0.436   4.5254   0.4725  -0.0037
 798  C21   C  CH2   0  -0.174   4.8613  -0.7900   0.5322
 798  C22   C  CR15  0  -0.124   6.3518  -0.9978   0.4170
 798  N23   N  NR15  0  -0.526   6.8244  -1.0516  -0.9554
 798  C24   C  CH2   0  -0.313   8.1394  -1.6681  -0.8569
 798  C25   C  CH2   0  -0.461   8.0901  -2.6825   0.3111
 798  C26   C  CH2   0  -0.451   6.8078  -2.3128   1.0772
 798  H10   H  HCR6  0   0.252  -3.0402   2.9225   1.1497
 798  H11   H  HCR6  0   0.234  -5.0523   1.5471   1.1526
 798  H16   H  HCR5  0   0.260  -6.2218  -0.4441   1.9373
 798  H18   H  HCR5  0   0.265  -7.5036  -3.0463  -1.5449
 798  H19   H  HCR5  0   0.232  -5.3101  -1.7475  -2.0991
 798  H13   H  HCR6  0   0.229  -3.0907  -1.3319  -1.3421
 798  H14   H  HCR6  0   0.254  -1.0783   0.0474  -1.3509
 798  H5    H  HCR6  0   0.243   1.5457   3.6167  -0.9946
 798  H4    H  HCR6  0   0.254   3.8295   2.7122  -0.9344
 798  H2    H  HCR6  0   0.249   2.3458  -0.8492   0.9543
 798  H1    H  HCR6  0   0.252   0.0961   0.0396   0.8640
 798  H21   H  HCH2  0   0.220   4.5678  -0.8516   1.5873
 798  H21A  H  HCH2  0   0.197   4.3287  -1.5893  -0.0024
 798  H22   H  HCR5  0   0.240   6.8566  -0.1596   0.9122
 798  HN23  H  HNR5  0   0.311   6.2132  -1.6542  -1.4959
 798  H24   H  HCH2  0   0.227   8.4216  -2.1194  -1.8078
 798  H24A  H  HCH2  0   0.225   8.8771  -0.8899  -0.6476
 798  H25   H  HCH2  0   0.226   8.0479  -3.7093  -0.0532
 798  H25A  H  HCH2  0   0.232   8.9764  -2.6091   0.9416
 798  H26   H  HCH2  0   0.234   6.9675  -2.2082   2.1508
 798  H26A  H  HCH2  0   0.210   6.0435  -3.0842   0.9431

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
 798  O8   C7    double    1.218  0.020  1.218
 798  C6   C7    single    1.476  0.020  1.476
 798  C7   C9    single    1.489  0.020  1.489
 798  C14  C9    aromatic  1.393  0.020  1.393
 798  C9   C10   aromatic  1.395  0.020  1.395
 798  C10  C11   aromatic  1.381  0.020  1.381
 798  C10  H10   single    0.930  0.020  1.080
 798  C12  C11   aromatic  1.397  0.020  1.397
 798  C11  H11   single    0.930  0.020  1.080
 798  C13  C12   aromatic  1.395  0.020  1.395
 798  C12  C15   single    1.466  0.020  1.466
 798  C19  C15   aromatic  1.428  0.020  1.428
 798  C15  C16   aromatic  1.368  0.020  1.368
 798  C16  S17   aromatic  1.706  0.020  1.706
 798  C16  H16   single    0.930  0.020  1.080
 798  C18  S17   aromatic  1.711  0.020  1.711
 798  C19  C18   aromatic  1.358  0.020  1.358
 798  C18  H18   single    0.930  0.020  1.080
 798  C19  H19   single    0.930  0.020  1.080
 798  C14  C13   aromatic  1.384  0.020  1.384
 798  C13  H13   single    0.930  0.020  1.080
 798  C14  H14   single    0.930  0.020  1.080
 798  C5   C6    aromatic  1.401  0.020  1.401
 798  C6   C1    aromatic  1.392  0.020  1.392
 798  C4   C5    aromatic  1.374  0.020  1.374
 798  C5   H5    single    0.930  0.020  1.080
 798  C4   C3    aromatic  1.400  0.020  1.400
 798  C4   H4    single    0.930  0.020  1.080
 798  O20  C3    single    1.335  0.020  1.335
 798  C3   C2    aromatic  1.394  0.020  1.394
 798  C2   C1    aromatic  1.385  0.020  1.385
 798  C2   H2    single    0.930  0.020  1.080
 798  C1   H1    single    0.930  0.020  1.080
 798  C21  O20   single    1.412  0.020  1.412
 798  C21  C22   single    1.509  0.020  1.509
 798  C21  H21   single    0.970  0.020  1.090
 798  C21  H21A  single    0.970  0.020  1.090
 798  C22  N23   single    1.452  0.020  1.452
 798  C22  C26   single    1.541  0.020  1.541
 798  C22  H22   single    0.970  0.020  1.090
 798  N23  C24   single    1.456  0.020  1.456
 798  N23  HN23  single    0.890  0.020  1.040
 798  C24  C25   single    1.548  0.020  1.548
 798  C24  H24   single    0.970  0.020  1.090
 798  C24  H24A  single    0.970  0.020  1.090
 798  C26  C25   single    1.539  0.020  1.539
 798  C25  H25   single    0.970  0.020  1.090
 798  C25  H25A  single    0.970  0.020  1.090
 798  C26  H26   single    0.970  0.020  1.090
 798  C26  H26A  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
 798  C6    C7   C9   119.37  3.000
 798  C9    C7   O8   119.52  3.000
 798  C6    C7   O8   121.10  3.000
 798  C14   C9   C10  118.60  3.000
 798  C10   C9   C7   119.16  3.000
 798  C14   C9   C7   122.12  3.000
 798  H10   C10  C11  119.44  3.000
 798  H10   C10  C9   119.92  3.000
 798  C11   C10  C9   120.64  3.000
 798  H11   C11  C12  119.97  3.000
 798  H11   C11  C10  118.99  3.000
 798  C12   C11  C10  121.02  3.000
 798  C13   C12  C15  120.72  3.000
 798  C15   C12  C11  121.18  3.000
 798  C13   C12  C11  118.09  3.000
 798  C19   C15  C16  111.35  3.000
 798  C16   C15  C12  124.33  3.000
 798  C19   C15  C12  124.32  3.000
 798  H16   C16  S17  120.11  3.000
 798  H16   C16  C15  127.58  3.000
 798  S17   C16  C15  112.27  3.000
 798  C18   S17  C16   91.83  3.000
 798  H18   C18  C19  127.72  3.000
 798  H18   C18  S17  120.62  3.000
 798  C19   C18  S17  111.65  3.000
 798  H19   C19  C18  123.14  3.000
 798  H19   C19  C15  123.93  3.000
 798  C18   C19  C15  112.89  3.000
 798  H13   C13  C14  119.13  3.000
 798  H13   C13  C12  119.85  3.000
 798  C14   C13  C12  121.00  3.000
 798  H14   C14  C13  119.23  3.000
 798  H14   C14  C9   120.14  3.000
 798  C13   C14  C9   120.62  3.000
 798  C1    C6   C5   118.17  3.000
 798  C1    C6   C7   122.41  3.000
 798  C5    C6   C7   119.32  3.000
 798  H5    C5   C4   119.31  3.000
 798  H5    C5   C6   119.61  3.000
 798  C4    C5   C6   121.07  3.000
 798  H4    C4   C3   118.98  3.000
 798  H4    C4   C5   120.78  3.000
 798  C3    C4   C5   120.24  3.000
 798  O20   C3   C2   124.61  3.000
 798  C2    C3   C4   119.36  3.000
 798  O20   C3   C4   116.03  3.000
 798  H2    C2   C1   118.79  3.000
 798  H2    C2   C3   121.50  3.000
 798  C1    C2   C3   119.71  3.000
 798  H1    C1   C2   118.40  3.000
 798  H1    C1   C6   120.14  3.000
 798  C2    C1   C6   121.43  3.000
 798  C21   O20  C3   119.50  3.000
 798  H21A  C21  H21  107.29  3.000
 798  H21A  C21  C22  109.95  3.000
 798  H21   C21  C22  109.27  3.000
 798  H21A  C21  O20  110.50  3.000
 798  H21   C21  O20  110.58  3.000
 798  C22   C21  O20  109.21  3.000
 798  H22   C22  C26  108.82  3.000
 798  H22   C22  N23  107.77  3.000
 798  C26   C22  N23  106.08  3.000
 798  H22   C22  C21  108.35  3.000
 798  C26   C22  C21  112.15  3.000
 798  N23   C22  C21  113.49  3.000
 798  HN23  N23  C24  109.19  3.000
 798  HN23  N23  C22  109.23  3.000
 798  C24   N23  C22  104.22  3.000
 798  H24A  C24  H24  106.70  3.000
 798  H24A  C24  C25  110.11  3.000
 798  H24   C24  C25  113.29  3.000
 798  H24A  C24  N23  108.74  3.000
 798  H24   C24  N23  110.51  3.000
 798  C25   C24  N23  107.45  3.000
 798  H25A  C25  H25  106.74  3.000
 798  H25A  C25  C26  111.93  3.000
 798  H25   C25  C26  111.12  3.000
 798  H25A  C25  C24  111.49  3.000
 798  H25   C25  C24  111.49  3.000
 798  C26   C25  C24  104.17  3.000
 798  H26A  C26  H26  106.90  3.000
 798  H26A  C26  C25  110.59  3.000
 798  H26   C26  C25  113.03  3.000
 798  H26A  C26  C22  110.03  3.000
 798  H26   C26  C22  112.54  3.000
 798  C25   C26  C22  103.79  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
 798  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 798  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 798  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 798  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 798  CONST_05  C15  C12  C11  C10   180.00   0.0  0
 798  CONST_06  C14  C9   C10  C11     0.00   0.0  0
 798  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 798  CONST_10  C18  C19  C15  C12   180.00   0.0  0
 798  CONST_11  S17  C16  C15  C12   180.00   0.0  0
 798  CONST_12  C14  C13  C12  C15   180.00   0.0  0
 798  CONST_13  S17  C18  C19  C15     0.00   0.0  0
 798  CONST_14  C18  S17  C16  C15     0.00   0.0  0
 798  CONST_16  C18  C19  C15  C16     0.00   0.0  0
 798  CONST_17  C19  C18  S17  C16     0.00   0.0  0
 798  CONST_18  C19  C15  C16  S17     0.00   0.0  0
 798  CONST_20  C3   C4   C5   C6      0.00   0.0  0
 798  CONST_21  C3   C2   C1   C6      0.00   0.0  0
 798  CONST_22  C2   C1   C6   C5      0.00   0.0  0
 798  CONST_23  C2   C3   C4   C5      0.00   0.0  0
 798  CONST_24  C1   C6   C5   C4      0.00   0.0  0
 798  CONST_25  C1   C2   C3   C4      0.00   0.0  0
 798  CONST_26  C4   C5   C6   C7    180.00   0.0  0
 798  CONST_27  C2   C1   C6   C7    180.00   0.0  0
 798  CONST_28  C13  C14  C9   C7    180.00   0.0  0
 798  CONST_29  C11  C10  C9   C7    180.00   0.0  0
 798  CONST_30  O20  C3   C4   C5    180.00   0.0  0
 798  CONST_31  O20  C3   C2   C1    180.00   0.0  0
 798  CONST_32  H13  C13  C14  C9    180.00   0.0  0
 798  CONST_33  H11  C11  C10  C9    180.00   0.0  0
 798  CONST_34  H14  C14  C9   C10   180.00   0.0  0
 798  CONST_35  H10  C10  C11  C12   180.00   0.0  0
 798  CONST_36  H19  C19  C15  C12     0.00   0.0  0
 798  CONST_37  H16  C16  C15  C12     0.00   0.0  0
 798  CONST_38  H18  C18  C19  C15   180.00   0.0  0
 798  CONST_39  H4   C4   C5   C6    180.00   0.0  0
 798  CONST_40  H2   C2   C1   C6    180.00   0.0  0
 798  CONST_41  H1   C1   C6   C5    180.00   0.0  0
 798  CONST_42  H5   C5   C4   C3    180.00   0.0  0
 798  Var_01    C25  C24  N23  C22    33.31  30.0  1
 798  Var_02    C24  C25  C26  C22    -8.29  30.0  1
 798  Var_03    C26  C25  C24  N23   -14.81  30.0  1
 798  Var_04    C5   C6   C7   C9    158.20  30.0  3
 798  Var_05    C6   C7   C9   C10   145.10  30.0  2
 798  Var_06    C22  C21  O20  C3   -179.67  30.0  1

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
 798  chir_01  C22  C21  N23  C26  positiv

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
 798  plan-1  C12  0.020
 798  plan-1  C15  0.020
 798  plan-1  C16  0.020
 798  plan-1  S17  0.020
 798  plan-1  C18  0.020
 798  plan-1  C19  0.020
 798  plan-1  H16  0.020
 798  plan-1  H18  0.020
 798  plan-1  H19  0.020
 798  plan-2  C7   0.020
 798  plan-2  C9   0.020
 798  plan-2  C10  0.020
 798  plan-2  C11  0.020
 798  plan-2  C12  0.020
 798  plan-2  C15  0.020
 798  plan-2  C13  0.020
 798  plan-2  C14  0.020
 798  plan-2  H10  0.020
 798  plan-2  H11  0.020
 798  plan-2  H13  0.020
 798  plan-2  H14  0.020
 798  plan-3  C7   0.020
 798  plan-3  C6   0.020
 798  plan-3  C5   0.020
 798  plan-3  C4   0.020
 798  plan-3  C3   0.020
 798  plan-3  C2   0.020
 798  plan-3  C1   0.020
 798  plan-3  O20  0.020
 798  plan-3  H5   0.020
 798  plan-3  H4   0.020
 798  plan-3  H2   0.020
 798  plan-3  H1   0.020
 798  plan-4  O8   0.020
 798  plan-4  C7   0.020
 798  plan-4  C9   0.020
 798  plan-4  C6   0.020

