# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:12:02 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12
#
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
 924  924  1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone  ligand  47  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_924
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
 924  N1    N  NH2   0  -0.828  -2.7759  -1.5580   1.8256
 924  C2    C  CR6   0   0.365  -3.9386  -1.4483   1.1321
 924  N3    N  N     0  -0.464  -4.9301  -2.2398   1.5147
 924  C4    C  CR16  0  -0.073  -6.1074  -2.1876   0.8839
 924  C5    C  CR16  0  -0.392  -6.3977  -1.3365  -0.1547
 924  C6    C  CR56  0  -0.114  -5.3516  -0.5075  -0.5662
 924  S7    S  S2    0   0.237  -5.4168   0.6835  -1.8111
 924  C8    C  CR15  0  -0.551  -3.7666   1.1098  -1.5444
 924  C9    C  CR5   0   0.214  -3.1697   0.3891  -0.5629
 924  C10   C  CR6   0  -0.018  -1.7447   0.5786  -0.2290
 924  C11   C  CR16  0  -0.301  -0.8313  -0.4630  -0.3686
 924  C12   C  CR16  0  -0.275   0.5212  -0.2976  -0.0953
 924  C13   C  CR56  0   0.418   0.9725   0.9520   0.3145
 924  N14   N  NR5   0  -0.608   2.2522   1.3939   0.6805
 924  C15   C  CH2   0  -0.285   2.1575   2.7200   1.3128
 924  C16   C  CH2   0  -0.502   0.7743   3.2398   0.9146
 924  C17   C  CR56  0  -0.010   0.0639   2.0016   0.4618
 924  C18   C  CR16  0  -0.348  -1.2762   1.8257   0.1930
 924  C19   C  C     0   0.562   3.4730   0.8013   0.5804
 924  O20   O  O     0  -0.466   4.4520   1.3378   1.0693
 924  C21   C  CH2   0  -0.736   3.5831  -0.5139  -0.1641
 924  C22   C  CR6   0   0.188   5.0122  -0.8742  -0.4449
 924  C23   C  CR16  0  -0.310   5.7214  -1.6985   0.4222
 924  C24   C  CR16  0  -0.242   7.0461  -2.0259   0.1645
 924  C25   C  CR16  0  -0.269   7.6785  -1.5292  -0.9676
 924  C26   C  CR16  0  -0.242   6.9771  -0.7066  -1.8401
 924  C27   C  CR16  0  -0.298   5.6526  -0.3835  -1.5790
 924  C28   C  CR56  0   0.012  -4.0884  -0.5532   0.0351
 924  HN1   H  HNH2  0   0.401  -2.1147  -0.8023   1.8023
 924  HN1A  H  HNH2  0   0.388  -2.8380  -2.0379   2.7088
 924  H4    H  HCR6  0   0.261  -6.8679  -2.8679   1.2508
 924  H5    H  HCR6  0   0.270  -7.3749  -1.3134  -0.6149
 924  H8    H  HCR5  0   0.299  -3.3032   1.8651  -2.1617
 924  H11   H  HCR6  0   0.263  -1.1761  -1.4354  -0.6957
 924  H12   H  HCR6  0   0.275   1.1682  -1.1526  -0.2006
 924  H15   H  HCH2  0   0.259   2.2531   2.6177   2.3955
 924  H16   H  HCH2  0   0.271   0.2722   3.7351   1.7449
 924  H18   H  HCR6  0   0.255  -1.9690   2.6488   0.3196
 924  H21   H  HCH2  0   0.303   3.1169  -1.2947   0.4432
 924  H21A  H  HCH2  0   0.294   3.0140  -0.4620  -1.0952
 924  H23   H  HCR6  0   0.249   5.2327  -2.0923   1.3056
 924  H24   H  HCR6  0   0.255   7.5839  -2.6710   0.8473
 924  H25   H  HCR6  0   0.255   8.7101  -1.7852  -1.1713
 924  H26   H  HCR6  0   0.255   7.4610  -0.3172  -2.7265
 924  H27   H  HCR6  0   0.250   5.1103   0.2549  -2.2667
 924  H181  H  HCH2  0   0.263   2.9621   3.3618   0.9629
 924  H19   H  HCH2  0   0.269   0.8426   3.9629   0.0986

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
 924  N1   C2    single    1.358  0.020  1.358
 924  N1   HN1   single    0.890  0.020  1.040
 924  N1   HN1A  single    0.890  0.020  1.040
 924  C2   C28   aromatic  1.424  0.020  1.424
 924  C2   N3    aromatic  1.325  0.020  1.325
 924  N3   C4    aromatic  1.337  0.020  1.337
 924  C4   C5    aromatic  1.374  0.020  1.374
 924  C4   H4    single    0.930  0.020  1.080
 924  C5   H5    single    0.930  0.020  1.080
 924  C6   C5    aromatic  1.397  0.020  1.397
 924  S7   C6    aromatic  1.724  0.020  1.724
 924  C8   S7    aromatic  1.725  0.020  1.725
 924  C8   H8    single    0.930  0.020  1.080
 924  C9   C8    aromatic  1.356  0.020  1.356
 924  C9   C28   aromatic  1.446  0.020  1.446
 924  C10  C9    single    1.476  0.020  1.476
 924  C11  C10   aromatic  1.392  0.020  1.392
 924  C11  H11   single    0.930  0.020  1.080
 924  C12  C11   aromatic  1.390  0.020  1.390
 924  C12  H12   single    0.930  0.020  1.080
 924  C13  C12   aromatic  1.390  0.020  1.390
 924  C13  C17   aromatic  1.396  0.020  1.396
 924  N14  C13   single    1.402  0.020  1.402
 924  C15  N14   single    1.472  0.020  1.472
 924  C15  C16   single    1.530  0.020  1.530
 924  C15  H15   single    0.970  0.020  1.090
 924  C16  C17   single    1.498  0.020  1.498
 924  C16  H16   single    0.970  0.020  1.090
 924  C17  C18   aromatic  1.378  0.020  1.378
 924  C18  C10   aromatic  1.397  0.020  1.397
 924  C18  H18   single    0.930  0.020  1.080
 924  C19  N14   single    1.361  0.020  1.361
 924  C19  O20   double    1.219  0.020  1.219
 924  C21  C19   single    1.515  0.020  1.515
 924  C21  H21   single    0.970  0.020  1.090
 924  C21  H21A  single    0.970  0.020  1.090
 924  C22  C21   single    1.500  0.020  1.500
 924  C23  C22   aromatic  1.391  0.020  1.391
 924  C23  H23   single    0.930  0.020  1.080
 924  C24  C23   aromatic  1.389  0.020  1.389
 924  C24  H24   single    0.930  0.020  1.080
 924  C25  C24   aromatic  1.389  0.020  1.389
 924  C25  C26   aromatic  1.389  0.020  1.389
 924  C25  H25   single    0.930  0.020  1.080
 924  C26  C27   aromatic  1.388  0.020  1.388
 924  C26  H26   single    0.930  0.020  1.080
 924  C27  C22   aromatic  1.392  0.020  1.392
 924  C27  H27   single    0.930  0.020  1.080
 924  C28  C6    aromatic  1.400  0.020  1.400
 924  C15  H181  single    0.970  0.020  1.090
 924  C16  H19   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
 924  HN1A  N1   HN1  114.80  3.000
 924  HN1A  N1   C2   115.69  3.000
 924  HN1   N1   C2   119.40  3.000
 924  C28   C2   N3   121.29  3.000
 924  N3    C2   N1   116.41  3.000
 924  C28   C2   N1   122.29  3.000
 924  C4    N3   C2   119.96  3.000
 924  H4    C4   C5   119.75  3.000
 924  H4    C4   N3   115.70  3.000
 924  C5    C4   N3   124.55  3.000
 924  H5    C5   C6   122.63  3.000
 924  C6    C5   C4   115.61  3.000
 924  H5    C5   C4   121.76  3.000
 924  C28   C6   S7   111.52  3.000
 924  C28   C6   C5   122.00  3.000
 924  S7    C6   C5   126.47  3.000
 924  C8    S7   C6    91.31  3.000
 924  H8    C8   C9   126.62  3.000
 924  C9    C8   S7   113.68  3.000
 924  H8    C8   S7   119.66  3.000
 924  C28   C9   C10  127.14  3.000
 924  C10   C9   C8   121.37  3.000
 924  C28   C9   C8   111.48  3.000
 924  C18   C10  C11  118.55  3.000
 924  C18   C10  C9   120.44  3.000
 924  C11   C10  C9   120.98  3.000
 924  H11   C11  C12  118.46  3.000
 924  C12   C11  C10  121.98  3.000
 924  H11   C11  C10  119.56  3.000
 924  H12   C12  C13  123.17  3.000
 924  C13   C12  C11  118.74  3.000
 924  H12   C12  C11  118.08  3.000
 924  C17   C13  N14  109.23  3.000
 924  N14   C13  C12  131.02  3.000
 924  C17   C13  C12  119.71  3.000
 924  C19   N14  C15  118.79  3.000
 924  C19   N14  C13  131.47  3.000
 924  C15   N14  C13  109.71  3.000
 924  H181  C15  H15  108.04  3.000
 924  H181  C15  C16  112.63  3.000
 924  H15   C15  C16  111.66  3.000
 924  H181  C15  N14  110.24  3.000
 924  H15   C15  N14  109.63  3.000
 924  C16   C15  N14  104.62  3.000
 924  H19   C16  H16  107.29  3.000
 924  H19   C16  C17  110.56  3.000
 924  H16   C16  C17  112.81  3.000
 924  H19   C16  C15  111.26  3.000
 924  H16   C16  C15  111.88  3.000
 924  C17   C16  C15  103.10  3.000
 924  C18   C17  C16  128.74  3.000
 924  C18   C17  C13  121.09  3.000
 924  C16   C17  C13  110.17  3.000
 924  H18   C18  C17  120.14  3.000
 924  H18   C18  C10  119.93  3.000
 924  C17   C18  C10  119.93  3.000
 924  C21   C19  O20  121.38  3.000
 924  C21   C19  N14  118.64  3.000
 924  O20   C19  N14  119.97  3.000
 924  H21A  C21  H21  106.57  3.000
 924  H21A  C21  C22  110.37  3.000
 924  H21   C21  C22  109.79  3.000
 924  C22   C21  C19  111.70  3.000
 924  H21A  C21  C19  109.86  3.000
 924  H21   C21  C19  108.41  3.000
 924  C27   C22  C23  118.84  3.000
 924  C27   C22  C21  120.41  3.000
 924  C23   C22  C21  120.75  3.000
 924  H23   C23  C24  119.72  3.000
 924  C24   C23  C22  120.69  3.000
 924  H23   C23  C22  119.58  3.000
 924  H24   C24  C25  120.08  3.000
 924  C25   C24  C23  120.09  3.000
 924  H24   C24  C23  119.82  3.000
 924  H25   C25  C26  120.21  3.000
 924  H25   C25  C24  120.19  3.000
 924  C26   C25  C24  119.60  3.000
 924  H26   C26  C27  119.80  3.000
 924  H26   C26  C25  120.11  3.000
 924  C27   C26  C25  120.10  3.000
 924  H27   C27  C26  119.68  3.000
 924  H27   C27  C22  119.63  3.000
 924  C26   C27  C22  120.68  3.000
 924  C9    C28  C6   111.99  3.000
 924  C6    C28  C2   116.52  3.000
 924  C9    C28  C2   131.43  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
 924  CONST_01  C8   C9   C28  C2    180.00   0.0  0
 924  CONST_02  C10  C9   C28  C2      0.00   0.0  0
 924  CONST_03  C5   C6   C28  C2      0.00   0.0  0
 924  CONST_04  S7   C6   C28  C2    180.00   0.0  0
 924  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 924  CONST_06  C9   C28  C2   N3    180.00   0.0  0
 924  CONST_07  C6   C28  C2   N3      0.00   0.0  0
 924  CONST_08  C6   C5   C4   N3      0.00   0.0  0
 924  CONST_09  C28  C2   N3   C4      0.00   0.0  0
 924  CONST_10  S7   C6   C5   C4    180.00   0.0  0
 924  CONST_11  C28  C6   C5   C4      0.00   0.0  0
 924  CONST_12  C8   S7   C6   C5    180.00   0.0  0
 924  CONST_13  C9   C28  C6   C5    180.00   0.0  0
 924  CONST_14  C9   C8   S7   C6      0.00   0.0  0
 924  CONST_15  C8   C9   C28  C6      0.00   0.0  0
 924  CONST_16  C10  C9   C28  C6    180.00   0.0  0
 924  CONST_17  C9   C28  C6   S7      0.00   0.0  0
 924  CONST_18  C28  C9   C8   S7      0.00   0.0  0
 924  CONST_19  C10  C9   C8   S7    180.00   0.0  0
 924  CONST_20  C28  C6   S7   C8      0.00   0.0  0
 924  CONST_23  C12  C11  C10  C9    180.00   0.0  0
 924  CONST_24  C17  C18  C10  C9    180.00   0.0  0
 924  CONST_25  C13  C12  C11  C10     0.00   0.0  0
 924  CONST_26  C13  C17  C18  C10     0.00   0.0  0
 924  CONST_28  C17  C18  C10  C11     0.00   0.0  0
 924  CONST_29  C17  C13  C12  C11     0.00   0.0  0
 924  CONST_30  C18  C10  C11  C12     0.00   0.0  0
 924  CONST_31  C18  C17  C13  C12     0.00   0.0  0
 924  CONST_33  C25  C24  C23  C22     0.00   0.0  0
 924  CONST_34  C25  C26  C27  C22     0.00   0.0  0
 924  CONST_35  C26  C27  C22  C23     0.00   0.0  0
 924  CONST_36  C26  C25  C24  C23     0.00   0.0  0
 924  CONST_37  C27  C22  C23  C24     0.00   0.0  0
 924  CONST_38  C27  C26  C25  C24     0.00   0.0  0
 924  CONST_39  C9   C28  C2   N1      0.00   0.0  0
 924  CONST_40  C6   C28  C2   N1    180.00   0.0  0
 924  CONST_41  C4   N3   C2   N1    180.00   0.0  0
 924  CONST_42  C24  C23  C22  C21   180.00   0.0  0
 924  CONST_43  C26  C27  C22  C21   180.00   0.0  0
 924  CONST_44  H4   C4   N3   C2    180.00   0.0  0
 924  CONST_45  H5   C5   C4   N3    180.00   0.0  0
 924  CONST_46  H8   C8   S7   C6    180.00   0.0  0
 924  CONST_47  H11  C11  C10  C9      0.00   0.0  0
 924  CONST_48  H18  C18  C10  C9      0.00   0.0  0
 924  CONST_49  H12  C12  C11  C10   180.00   0.0  0
 924  CONST_50  H24  C24  C23  C22   180.00   0.0  0
 924  CONST_51  H26  C26  C27  C22   180.00   0.0  0
 924  CONST_52  H27  C27  C22  C23   180.00   0.0  0
 924  CONST_53  H25  C25  C24  C23   180.00   0.0  0
 924  CONST_54  H23  C23  C24  C25   180.00   0.0  0
 924  CONST_55  O20  C19  N14  C13   180.00   0.0  0
 924  CONST_56  C21  C19  N14  C13     0.00   0.0  0
 924  CONST_57  O20  C19  N14  C15     0.00   0.0  0
 924  CONST_58  C21  C19  N14  C15   180.00   0.0  0
 924  Var_01    C15  N14  C13  C12  -167.69  30.0  1
 924  Var_02    C15  C16  C17  C13   -12.00  30.0  1
 924  Var_03    C16  C15  N14  C13   -17.10  30.0  1
 924  Var_04    C17  C16  C15  N14    17.00  30.0  1
 924  Var_05    C22  C21  C19  N14   167.38  30.0  1
 924  Var_06    C23  C22  C21  C19    94.03  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
 924  plan-1  C21   0.020
 924  plan-1  C22   0.020
 924  plan-1  C23   0.020
 924  plan-1  C24   0.020
 924  plan-1  C25   0.020
 924  plan-1  C26   0.020
 924  plan-1  C27   0.020
 924  plan-1  H23   0.020
 924  plan-1  H24   0.020
 924  plan-1  H25   0.020
 924  plan-1  H26   0.020
 924  plan-1  H27   0.020
 924  plan-2  N1    0.020
 924  plan-2  C2    0.020
 924  plan-2  N3    0.020
 924  plan-2  C4    0.020
 924  plan-2  C5    0.020
 924  plan-2  C6    0.020
 924  plan-2  S7    0.020
 924  plan-2  C8    0.020
 924  plan-2  C9    0.020
 924  plan-2  C10   0.020
 924  plan-2  C28   0.020
 924  plan-2  H4    0.020
 924  plan-2  H5    0.020
 924  plan-2  H8    0.020
 924  plan-3  C9    0.020
 924  plan-3  C10   0.020
 924  plan-3  C11   0.020
 924  plan-3  C12   0.020
 924  plan-3  C13   0.020
 924  plan-3  N14   0.020
 924  plan-3  C16   0.020
 924  plan-3  C17   0.020
 924  plan-3  C18   0.020
 924  plan-3  H11   0.020
 924  plan-3  H12   0.020
 924  plan-3  H18   0.020
 924  plan-4  C13   0.020
 924  plan-4  N14   0.020
 924  plan-4  C15   0.020
 924  plan-4  C19   0.020
 924  plan-4  O20   0.020
 924  plan-4  C21   0.020
 924  plan-5  N1    0.020
 924  plan-5  C2    0.020
 924  plan-5  HN1   0.020
 924  plan-5  HN1A  0.020

