# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 20:14:28 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2
#
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
 55M  55M  (4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one  ligand  49  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_55M
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
 55M  C1   C  CR56  0  -0.427   1.4844  -2.4246  -0.2099
 55M  C2   C  CR56  0   0.469   0.4227  -3.2807   0.0732
 55M  C3   C  CR16  0  -0.431  -0.8679  -2.7562   0.1903
 55M  C11  C  CH2   0  -0.237   3.3678   3.3000  -0.4637
 55M  C13  C  CR5   0   0.517   4.7487   2.6700   1.3301
 55M  C14  C  CH2   0  -0.577   3.9462   1.4430   0.9467
 55M  C15  C  CR15  0  -0.300   3.4167   1.7646  -0.4503
 55M  C17  C  CH1   0   0.031   2.0751   1.1392  -0.7806
 55M  C19  C  CH3   0  -0.691   1.6005   1.4760  -2.1817
 55M  C20  C  CR16  0  -0.432  -2.5104   0.5357  -0.4553
 55M  C21  C  CR6   0   0.345  -3.7285   1.1839  -0.4025
 55M  C22  C  CR6   0   0.307  -4.8191   0.5710   0.2512
 55M  C23  C  CR16  0  -0.368  -4.6414  -0.6741   0.8318
 55M  C24  C  CR16  0  -0.342  -3.4100  -1.3194   0.7668
 55M  C27  C  CH3   0  -0.440  -2.9305   3.0511  -1.6184
 55M  C28  C  CH3   0  -0.438  -7.1005   0.6880   0.8654
 55M  C4   C  CR6   0   0.245  -1.0185  -1.3917   0.0260
 55M  N5   N  N     0  -0.503   0.0222  -0.5809  -0.2539
 55M  C6   C  CR6   0   0.537   1.2290  -1.0587  -0.3729
 55M  C7   C  CR6   0   0.073  -2.3347  -0.7302   0.1208
 55M  S8   S  S2    0   0.249   2.9576  -3.3074  -0.3056
 55M  C9   C  CR15  0  -0.206   2.0471  -4.7416   0.0332
 55M  N10  N  N     0  -0.384   0.7791  -4.6007   0.2039
 55M  N12  N  NR15  0  -0.625   4.4046   3.6520   0.4790
 55M  O16  O  O     0  -0.495   5.5455   2.7610   2.2495
 55M  O18  O  O2    0  -0.484   2.2694  -0.2780  -0.6414
 55M  O26  O  O2    0  -0.465  -3.9801   2.3914  -0.9409
 55M  H1   H  HCR6  0   0.272  -1.7056  -3.4115   0.3803
 55M  H2   H  HCH2  0   0.259   3.5729   3.7168  -1.4491
 55M  H3   H  HCH2  0   0.237   2.3914   3.6753  -0.1350
 55M  H4   H  HCH2  0   0.278   4.5531   0.5402   0.9942
 55M  H5   H  HCH2  0   0.273   3.1337   1.3332   1.6740
 55M  H6   H  HCR5  0   0.270   4.1551   1.4414  -1.1916
 55M  H7   H  HCH1  0   0.243   1.3330   1.4703  -0.0473
 55M  H8   H  HCH3  0   0.252   0.6609   0.9774  -2.4168
 55M  H9   H  HCH3  0   0.245   1.4307   2.5493  -2.2756
 55M  H10  H  HCH3  0   0.236   2.3433   1.1877  -2.9271
 55M  H11  H  HCR6  0   0.279  -1.6664   0.9933  -0.9518
 55M  H12  H  HCR6  0   0.285  -5.4542  -1.1619   1.3518
 55M  H13  H  HCR6  0   0.253  -3.3085  -2.2804   1.2530
 55M  H14  H  HCH3  0   0.226  -2.0829   3.2582  -0.9594
 55M  H15  H  HCH3  0   0.228  -2.5762   2.4776  -2.4794
 55M  H16  H  HCH3  0   0.263  -3.3366   3.9959  -1.9711
 55M  H17  H  HCH3  0   0.230  -7.3681  -0.2649   0.4017
 55M  H18  H  HCH3  0   0.230  -6.9520   0.5293   1.9367
 55M  H19  H  HCH3  0   0.261  -7.9194   1.3889   0.7257
 55M  H20  H  HCR5  0   0.314   2.5539  -5.6958   0.0910
 55M  H21  H  HNR5  0   0.399   4.7246   4.6006   0.5988
 55M  O25  O  O2    0  -0.459  -5.9657   1.2699   0.2543

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
 55M  C19  C17  single    1.517  0.020  1.517
 55M  C14  C15  single    1.528  0.020  1.528
 55M  C14  C13  single    1.515  0.020  1.515
 55M  O16  C13  double    1.220  0.020  1.220
 55M  C15  C17  single    1.517  0.020  1.517
 55M  C15  C11  single    1.536  0.020  1.536
 55M  C17  O18  single    1.437  0.020  1.437
 55M  C13  N12  single    1.344  0.020  1.344
 55M  O18  C6   single    1.328  0.020  1.328
 55M  C27  O26  single    1.413  0.020  1.413
 55M  O26  C21  single    1.346  0.020  1.346
 55M  C6   N5   aromatic  1.303  0.020  1.303
 55M  C6   C1   aromatic  1.399  0.020  1.399
 55M  N5   C4   aromatic  1.349  0.020  1.349
 55M  N12  C11  single    1.445  0.020  1.445
 55M  C20  C21  aromatic  1.381  0.020  1.381
 55M  C20  C7   aromatic  1.402  0.020  1.402
 55M  C21  C22  aromatic  1.412  0.020  1.412
 55M  S8   C1   aromatic  1.720  0.020  1.720
 55M  S8   C9   aromatic  1.732  0.020  1.732
 55M  C1   C2   aromatic  1.393  0.020  1.393
 55M  C4   C7   single    1.476  0.020  1.476
 55M  C4   C3   aromatic  1.383  0.020  1.383
 55M  C7   C24  aromatic  1.386  0.020  1.386
 55M  C22  O25  single    1.343  0.020  1.343
 55M  C22  C23  aromatic  1.385  0.020  1.385
 55M  O25  C28  single    1.414  0.020  1.414
 55M  C2   C3   aromatic  1.398  0.020  1.398
 55M  C2   N10  aromatic  1.373  0.020  1.373
 55M  C9   N10  aromatic  1.287  0.020  1.287
 55M  C24  C23  aromatic  1.392  0.020  1.392
 55M  C3   H1   single    0.930  0.020  1.080
 55M  C11  H2   single    0.970  0.020  1.090
 55M  C11  H3   single    0.970  0.020  1.090
 55M  C14  H4   single    0.970  0.020  1.090
 55M  C14  H5   single    0.970  0.020  1.090
 55M  C15  H6   single    0.970  0.020  1.090
 55M  C17  H7   single    0.970  0.020  1.090
 55M  C19  H8   single    0.970  0.020  1.090
 55M  C19  H9   single    0.970  0.020  1.090
 55M  C19  H10  single    0.970  0.020  1.090
 55M  C20  H11  single    0.930  0.020  1.080
 55M  C23  H12  single    0.930  0.020  1.080
 55M  C24  H13  single    0.930  0.020  1.080
 55M  C27  H14  single    0.970  0.020  1.090
 55M  C27  H15  single    0.970  0.020  1.090
 55M  C27  H16  single    0.970  0.020  1.090
 55M  C28  H17  single    0.970  0.020  1.090
 55M  C28  H18  single    0.970  0.020  1.090
 55M  C28  H19  single    0.970  0.020  1.090
 55M  C9   H20  single    0.930  0.020  1.080
 55M  N12  H21  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
 55M  S8   C1   C6   130.61  3.000
 55M  S8   C1   C2   110.40  3.000
 55M  C6   C1   C2   118.99  3.000
 55M  N10  C2   C3   126.31  3.000
 55M  N10  C2   C1   114.35  3.000
 55M  C3   C2   C1   119.35  3.000
 55M  H1   C3   C4   122.35  3.000
 55M  H1   C3   C2   120.20  3.000
 55M  C4   C3   C2   117.44  3.000
 55M  H3   C11  H2   107.93  3.000
 55M  H3   C11  N12  111.10  3.000
 55M  H2   C11  N12  111.21  3.000
 55M  H3   C11  C15  111.59  3.000
 55M  H2   C11  C15  112.60  3.000
 55M  N12  C11  C15  102.41  3.000
 55M  O16  C13  N12  126.14  3.000
 55M  N12  C13  C14  107.20  3.000
 55M  O16  C13  C14  126.65  3.000
 55M  H5   C14  H4   107.53  3.000
 55M  H5   C14  C15  111.77  3.000
 55M  H4   C14  C15  114.05  3.000
 55M  H5   C14  C13  107.80  3.000
 55M  H4   C14  C13  111.41  3.000
 55M  C15  C14  C13  104.14  3.000
 55M  H6   C15  C17  109.11  3.000
 55M  H6   C15  C14  108.85  3.000
 55M  C17  C15  C14  114.76  3.000
 55M  H6   C15  C11  108.09  3.000
 55M  C17  C15  C11  112.46  3.000
 55M  C14  C15  C11  103.26  3.000
 55M  H7   C17  O18  108.97  3.000
 55M  H7   C17  C19  109.84  3.000
 55M  O18  C17  C19  110.53  3.000
 55M  H7   C17  C15  109.21  3.000
 55M  O18  C17  C15  105.42  3.000
 55M  C19  C17  C15  112.72  3.000
 55M  H10  C19  H9   107.89  3.000
 55M  H10  C19  H8   108.59  3.000
 55M  H9   C19  H8   107.31  3.000
 55M  H10  C19  C17  111.05  3.000
 55M  H9   C19  C17  110.28  3.000
 55M  H8   C19  C17  111.56  3.000
 55M  H11  C20  C7   118.24  3.000
 55M  H11  C20  C21  120.51  3.000
 55M  C7   C20  C21  121.25  3.000
 55M  O26  C21  C22  115.49  3.000
 55M  C22  C21  C20  119.70  3.000
 55M  O26  C21  C20  124.81  3.000
 55M  O25  C22  C23  125.20  3.000
 55M  C23  C22  C21  119.03  3.000
 55M  O25  C22  C21  115.77  3.000
 55M  H12  C23  C24  118.59  3.000
 55M  H12  C23  C22  120.71  3.000
 55M  C24  C23  C22  120.71  3.000
 55M  H13  C24  C7   120.96  3.000
 55M  H13  C24  C23  118.29  3.000
 55M  C7   C24  C23  120.74  3.000
 55M  H16  C27  H15  108.75  3.000
 55M  H16  C27  H14  108.69  3.000
 55M  H15  C27  H14  108.83  3.000
 55M  H16  C27  O26  106.49  3.000
 55M  H15  C27  O26  111.92  3.000
 55M  H14  C27  O26  112.04  3.000
 55M  H19  C28  H18  108.78  3.000
 55M  H19  C28  H17  108.86  3.000
 55M  H18  C28  H17  108.81  3.000
 55M  H19  C28  O25  106.48  3.000
 55M  H18  C28  O25  111.97  3.000
 55M  H17  C28  O25  111.84  3.000
 55M  C7   C4   N5   115.59  3.000
 55M  C7   C4   C3   122.13  3.000
 55M  N5   C4   C3   122.27  3.000
 55M  C6   N5   C4   120.87  3.000
 55M  O18  C6   N5   121.89  3.000
 55M  N5   C6   C1   121.08  3.000
 55M  O18  C6   C1   117.03  3.000
 55M  C4   C7   C24  122.09  3.000
 55M  C24  C7   C20  118.57  3.000
 55M  C4   C7   C20  119.34  3.000
 55M  C9   S8   C1    87.93  3.000
 55M  H20  C9   N10  123.43  3.000
 55M  H20  C9   S8   119.63  3.000
 55M  N10  C9   S8   116.94  3.000
 55M  C9   N10  C2   110.38  3.000
 55M  H21  N12  C13  122.06  3.000
 55M  H21  N12  C11  122.31  3.000
 55M  C13  N12  C11  114.76  3.000
 55M  C6   O18  C17  119.55  3.000
 55M  C27  O26  C21  118.16  3.000
 55M  C28  O25  C22  118.16  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
 55M  CONST_01  C4   N5   C6   C1     0.00   0.0  0
 55M  CONST_02  N10  C9   S8   C1     0.00   0.0  0
 55M  CONST_03  C4   C3   C2   C1     0.00   0.0  0
 55M  CONST_04  C9   N10  C2   C1     0.00   0.0  0
 55M  CONST_05  N5   C6   C1   C2     0.00   0.0  0
 55M  CONST_06  C9   S8   C1   C2     0.00   0.0  0
 55M  CONST_07  N5   C4   C3   C2     0.00   0.0  0
 55M  CONST_08  C7   C4   C3   C2   180.00   0.0  0
 55M  CONST_09  S8   C9   N10  C2     0.00   0.0  0
 55M  CONST_10  C6   N5   C4   C3     0.00   0.0  0
 55M  CONST_13  C6   C1   C2   C3     0.00   0.0  0
 55M  CONST_14  S8   C1   C2   C3   180.00   0.0  0
 55M  CONST_15  C9   N10  C2   C3   180.00   0.0  0
 55M  CONST_16  C23  C22  C21  C20    0.00   0.0  0
 55M  CONST_18  C23  C24  C7   C20    0.00   0.0  0
 55M  CONST_19  C4   C7   C20  C21  180.00   0.0  0
 55M  CONST_20  C24  C7   C20  C21    0.00   0.0  0
 55M  CONST_21  C24  C23  C22  C21    0.00   0.0  0
 55M  CONST_22  C7   C20  C21  C22    0.00   0.0  0
 55M  CONST_23  C7   C24  C23  C22    0.00   0.0  0
 55M  CONST_24  C4   C7   C24  C23  180.00   0.0  0
 55M  CONST_26  N10  C2   C3   C4   180.00   0.0  0
 55M  CONST_27  S8   C1   C6   N5   180.00   0.0  0
 55M  CONST_28  C7   C4   N5   C6   180.00   0.0  0
 55M  CONST_29  C9   S8   C1   C6   180.00   0.0  0
 55M  CONST_30  N10  C2   C1   C6   180.00   0.0  0
 55M  CONST_31  N10  C2   C1   S8     0.00   0.0  0
 55M  CONST_32  C14  C13  N12  C11    0.00   0.0  0
 55M  CONST_33  O18  C6   C1   C2   180.00   0.0  0
 55M  CONST_34  O25  C22  C21  C20  180.00   0.0  0
 55M  CONST_35  O26  C21  C22  C23  180.00   0.0  0
 55M  CONST_36  O25  C22  C23  C24  180.00   0.0  0
 55M  CONST_37  O18  C6   N5   C4   180.00   0.0  0
 55M  CONST_38  O26  C21  C20  C7   180.00   0.0  0
 55M  CONST_39  O18  C6   C1   S8     0.00   0.0  0
 55M  CONST_40  O16  C13  N12  C11  180.00   0.0  0
 55M  CONST_41  H20  C9   S8   C1   180.00   0.0  0
 55M  CONST_42  H1   C3   C2   C1   180.00   0.0  0
 55M  CONST_43  H13  C24  C7   C20  180.00   0.0  0
 55M  CONST_44  H12  C23  C22  C21  180.00   0.0  0
 55M  CONST_45  H11  C20  C21  C22  180.00   0.0  0
 55M  CONST_46  H21  N12  C13  C14  180.00   0.0  0
 55M  Var_01    C15  C11  N12  C13  -19.92  30.0  1
 55M  Var_02    N12  C13  C14  C15   15.30  30.0  1
 55M  Var_03    N5   C6   O18  C17    1.26  30.0  2
 55M  Var_04    H14  C27  O26  C21  -61.24  30.0  3
 55M  Var_05    H17  C28  O25  C22  -59.02  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
 55M  chir_01  C15  C14  C17  C11  negativ
 55M  chir_02  C17  O18  C15  C19  negativ

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
 55M  plan-1  C20  0.020
 55M  plan-1  C21  0.020
 55M  plan-1  C22  0.020
 55M  plan-1  C23  0.020
 55M  plan-1  C24  0.020
 55M  plan-1  C4   0.020
 55M  plan-1  C7   0.020
 55M  plan-1  O26  0.020
 55M  plan-1  H11  0.020
 55M  plan-1  H12  0.020
 55M  plan-1  H13  0.020
 55M  plan-1  O25  0.020
 55M  plan-2  C1   0.020
 55M  plan-2  C2   0.020
 55M  plan-2  C3   0.020
 55M  plan-2  C4   0.020
 55M  plan-2  N5   0.020
 55M  plan-2  C6   0.020
 55M  plan-2  C7   0.020
 55M  plan-2  S8   0.020
 55M  plan-2  C9   0.020
 55M  plan-2  N10  0.020
 55M  plan-2  O18  0.020
 55M  plan-2  H1   0.020
 55M  plan-2  H20  0.020
 55M  plan-3  C11  0.020
 55M  plan-3  C13  0.020
 55M  plan-3  C14  0.020
 55M  plan-3  N12  0.020
 55M  plan-3  O16  0.020
 55M  plan-3  H21  0.020

