# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:26:36 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: 6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2
#
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
 703  703  6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one  ligand  51  31  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_703
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
 703  C1    C  CR16   0  -0.228  -5.5868  -2.8810  -0.5918
 703  C2    C  CR16   0  -0.276  -6.8338  -2.2783  -0.5450
 703  C3    C  CR6    0   0.287  -6.8885  -0.9048  -0.3696
 703  C4    C  CR16   0  -0.349  -5.7484  -0.1301  -0.2369
 703  C5    C  CR6    0   0.155  -4.4980  -0.7413  -0.2916
 703  C6    C  CR16   0  -0.291  -4.4328  -2.1256  -0.4750
 703  N7    N  N      1   0.329  -8.1897  -0.2492  -0.3138
 703  O8    O  O      0  -0.374  -8.2173   0.9434  -0.1253
 703  O9    O  O     -1  -0.371  -9.1736  -0.9336  -0.4599
 703  C10   C  CR5    0  -0.212  -3.2718   0.0403  -0.1572
 703  S11   S  S2     0   0.259  -3.2533   1.7136  -0.6441
 703  C12   C  CR55   0  -0.209  -1.6071   1.8604  -0.1964
 703  C13   C  CR55   0   0.456  -1.1258   0.6514   0.2934
 703  C14   C  CR15   0  -0.223  -2.0629  -0.3966   0.3215
 703  N15   N  N      0  -0.662   0.1841   0.8690   0.6162
 703  C16   C  CR55   0   0.244   0.5107   2.1763   0.3313
 703  C17   C  CR15   0  -0.386  -0.5747   2.8342  -0.1780
 703  C18   C  CR5    0   0.442   1.2504   0.1662   1.1211
 703  N19   N  NR5    0  -0.563   2.2816   1.0616   1.1668
 703  C20   C  CR5    0   0.524   1.9136   2.3278   0.6807
 703  S21   S  S1     0  -0.198   1.2467  -1.4030   1.5655
 703  O22   O  O      0  -0.396   2.6483   3.2786   0.5984
 703  C23   C  CH2    0  -0.304   3.6293   0.7286   1.5839
 703  C24   C  CH2    0  -0.461   4.4519   0.1390   0.4465
 703  C25   C  CH2    0  -0.256   5.8739  -0.1483   0.9093
 703  N26   N  NT     0  -0.426   6.6611  -0.8697  -0.0715
 703  C27   C  CH2    0  -0.303   7.9273  -1.3002   0.4949
 703  C28   C  CH2    0  -0.190   8.7199  -2.0918  -0.5267
 703  O29   O  O2     0  -0.485   8.9466  -1.3420  -1.6998
 703  C30   C  CH2    0  -0.186   7.7250  -0.9166  -2.2610
 703  C31   C  CH2    0  -0.311   6.9056  -0.1004  -1.2795
 703  H1    H  HCR6   0   0.286  -5.5158  -3.9504  -0.7318
 703  H2    H  HCR6   0   0.304  -7.7300  -2.8721  -0.6446
 703  H4    H  HCR6   0   0.297  -5.8347   0.9358  -0.0758
 703  H6    H  HCR6   0   0.280  -3.4713  -2.6166  -0.5456
 703  H14   H  HCR5   0   0.292  -1.8747  -1.3946   0.6868
 703  H17   H  HCR5   0   0.292  -0.6236   3.8634  -0.4938
 703  H231  H  HCH2   0   0.276   4.0868   1.6423   1.9626
 703  H232  H  HCH2   0   0.272   3.5566   0.0310   2.4185
 703  H241  H  HCH2   0   0.238   3.9891  -0.7874   0.0977
 703  H242  H  HCH2   0   0.246   4.4491   0.8418  -0.3894
 703  H251  H  HCH2   0   0.196   6.3619   0.7977   1.2019
 703  H252  H  HCH2   0   0.235   5.8317  -0.7652   1.8123
 703  H271  H  HCH2   0   0.196   8.5296  -0.4434   0.8448
 703  H272  H  HCH2   0   0.241   7.7381  -1.9356   1.3638
 703  H281  H  HCH2   0   0.237   9.6938  -2.3635  -0.1169
 703  H282  H  HCH2   0   0.200   8.1817  -3.0205  -0.7638
 703  H301  H  HCH2   0   0.236   7.9599  -0.3164  -3.1414
 703  H302  H  HCH2   0   0.200   7.1337  -1.7827  -2.5911
 703  H311  H  HCH2   0   0.246   5.9599   0.1559  -1.7608
 703  H312  H  HCH2   0   0.196   7.4240   0.8489  -1.0577

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
 703  C1   C2    aromatic  1.386  0.020  1.386
 703  C1   C6    aromatic  1.384  0.020  1.384
 703  C1   H1    single    0.930  0.020  1.080
 703  C2   C3    aromatic  1.386  0.020  1.386
 703  C2   H2    single    0.930  0.020  1.080
 703  C3   C4    aromatic  1.385  0.020  1.385
 703  C3   N7    single    1.458  0.020  1.458
 703  C4   C5    aromatic  1.393  0.020  1.393
 703  C4   H4    single    0.930  0.020  1.080
 703  C5   C6    aromatic  1.398  0.020  1.398
 703  C5   C10   single    1.460  0.020  1.460
 703  C6   H6    single    0.930  0.020  1.080
 703  N7   O8    double    1.208  0.020  1.208
 703  N7   O9    single    1.207  0.020  1.207
 703  C10  S11   aromatic  1.743  0.020  1.743
 703  C10  C14   aromatic  1.372  0.020  1.372
 703  S11  C12   aromatic  1.712  0.020  1.712
 703  C12  C13   aromatic  1.390  0.020  1.390
 703  C12  C17   aromatic  1.419  0.020  1.419
 703  C13  C14   aromatic  1.406  0.020  1.406
 703  C13  N15   aromatic  1.367  0.020  1.367
 703  C14  H14   single    0.930  0.020  1.080
 703  N15  C16   aromatic  1.377  0.020  1.377
 703  N15  C18   single    1.373  0.020  1.373
 703  C16  C17   aromatic  1.368  0.020  1.368
 703  C16  C20   single    1.454  0.020  1.454
 703  C17  H17   single    0.930  0.020  1.080
 703  C18  N19   single    1.366  0.020  1.366
 703  C18  S21   double    1.631  0.020  1.631
 703  N19  C20   single    1.405  0.020  1.405
 703  N19  C23   single    1.450  0.020  1.450
 703  C20  O22   double    1.204  0.020  1.204
 703  C23  C24   single    1.523  0.020  1.523
 703  C23  H231  single    0.970  0.020  1.090
 703  C23  H232  single    0.970  0.020  1.090
 703  C24  C25   single    1.523  0.020  1.523
 703  C24  H241  single    0.970  0.020  1.090
 703  C24  H242  single    0.970  0.020  1.090
 703  C25  N26   single    1.450  0.020  1.450
 703  C25  H251  single    0.970  0.020  1.090
 703  C25  H252  single    0.970  0.020  1.090
 703  N26  C27   single    1.452  0.020  1.452
 703  N26  C31   single    1.453  0.020  1.453
 703  C27  C28   single    1.516  0.020  1.516
 703  C27  H271  single    0.970  0.020  1.090
 703  C27  H272  single    0.970  0.020  1.090
 703  C28  O29   single    1.411  0.020  1.411
 703  C28  H281  single    0.970  0.020  1.090
 703  C28  H282  single    0.970  0.020  1.090
 703  O29  C30   single    1.410  0.020  1.410
 703  C30  C31   single    1.517  0.020  1.517
 703  C30  H301  single    0.970  0.020  1.090
 703  C30  H302  single    0.970  0.020  1.090
 703  C31  H311  single    0.970  0.020  1.090
 703  C31  H312  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
 703  H1    C1   C6    119.74  3.000
 703  H1    C1   C2    119.59  3.000
 703  C6    C1   C2    120.66  3.000
 703  H2    C2   C3    121.60  3.000
 703  H2    C2   C1    120.30  3.000
 703  C3    C2   C1    118.09  3.000
 703  N7    C3   C4    118.66  3.000
 703  N7    C3   C2    119.06  3.000
 703  C4    C3   C2    122.28  3.000
 703  H4    C4   C5    120.66  3.000
 703  H4    C4   C3    120.00  3.000
 703  C5    C4   C3    119.33  3.000
 703  C10   C5   C6    120.19  3.000
 703  C10   C5   C4    121.02  3.000
 703  C6    C5   C4    118.79  3.000
 703  H6    C6   C5    119.96  3.000
 703  H6    C6   C1    119.19  3.000
 703  C5    C6   C1    120.84  3.000
 703  O9    N7   O8    124.06  3.000
 703  O9    N7   C3    117.89  3.000
 703  O8    N7   C3    118.05  3.000
 703  C14   C10  S11   113.20  3.000
 703  C14   C10  C5    126.99  3.000
 703  S11   C10  C5    119.81  3.000
 703  C12   S11  C10    91.12  3.000
 703  C17   C12  C13   109.89  3.000
 703  C17   C12  S11   139.60  3.000
 703  C13   C12  S11   110.51  3.000
 703  N15   C13  C14   138.82  3.000
 703  N15   C13  C12   106.06  3.000
 703  C14   C13  C12   115.11  3.000
 703  H14   C14  C13   125.44  3.000
 703  H14   C14  C10   124.49  3.000
 703  C13   C14  C10   110.06  3.000
 703  C18   N15  C16   112.19  3.000
 703  C18   N15  C13   138.57  3.000
 703  C16   N15  C13   109.24  3.000
 703  C20   C16  C17   143.64  3.000
 703  C20   C16  N15   106.14  3.000
 703  C17   C16  N15   110.21  3.000
 703  H17   C17  C16   127.20  3.000
 703  H17   C17  C12   128.20  3.000
 703  C16   C17  C12   104.60  3.000
 703  S21   C18  N19   128.54  3.000
 703  S21   C18  N15   126.22  3.000
 703  N19   C18  N15   105.24  3.000
 703  C23   N19  C20   123.37  3.000
 703  C23   N19  C18   124.11  3.000
 703  C20   N19  C18   112.41  3.000
 703  O22   C20  N19   125.11  3.000
 703  O22   C20  C16   130.89  3.000
 703  N19   C20  C16   104.00  3.000
 703  H232  C23  H231  107.37  3.000
 703  H232  C23  C24   111.11  3.000
 703  H231  C23  C24   110.95  3.000
 703  H232  C23  N19   107.77  3.000
 703  H231  C23  N19   107.32  3.000
 703  C24   C23  N19   112.11  3.000
 703  H242  C24  H241  107.47  3.000
 703  H242  C24  C25   110.89  3.000
 703  H241  C24  C25   109.42  3.000
 703  H242  C24  C23   108.73  3.000
 703  H241  C24  C23   109.75  3.000
 703  C25   C24  C23   110.52  3.000
 703  H252  C25  H251  106.34  3.000
 703  H252  C25  N26   107.38  3.000
 703  H251  C25  N26   111.45  3.000
 703  H252  C25  C24   108.73  3.000
 703  H251  C25  C24   109.37  3.000
 703  N26   C25  C24   113.28  3.000
 703  C31   N26  C27   109.54  3.000
 703  C31   N26  C25   112.98  3.000
 703  C27   N26  C25   110.92  3.000
 703  H272  C27  H271  107.07  3.000
 703  H272  C27  C28   108.83  3.000
 703  H271  C27  C28   109.48  3.000
 703  H272  C27  N26   109.36  3.000
 703  H271  C27  N26   111.66  3.000
 703  C28   C27  N26   110.35  3.000
 703  H282  C28  H281  107.92  3.000
 703  H282  C28  O29   110.38  3.000
 703  H281  C28  O29   107.53  3.000
 703  H282  C28  C27   109.30  3.000
 703  H281  C28  C27   110.10  3.000
 703  O29   C28  C27   111.53  3.000
 703  C30   O29  C28   110.62  3.000
 703  H302  C30  H301  107.87  3.000
 703  H302  C30  C31   109.12  3.000
 703  H301  C30  C31   110.02  3.000
 703  H302  C30  O29   110.35  3.000
 703  H301  C30  O29   107.49  3.000
 703  C31   C30  O29   111.89  3.000
 703  H312  C31  H311  107.07  3.000
 703  H312  C31  C30   109.82  3.000
 703  H311  C31  C30   108.00  3.000
 703  H312  C31  N26   111.54  3.000
 703  H311  C31  N26   110.19  3.000
 703  C30   C31  N26   110.12  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
 703  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 703  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 703  CONST_03  C10  C5   C6   C1    180.00   0.0  0
 703  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 703  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 703  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 703  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 703  CONST_08  C10  C5   C4   C3    180.00   0.0  0
 703  CONST_11  C12  S11  C10  C5    180.00   0.0  0
 703  CONST_12  C13  C14  C10  C5    180.00   0.0  0
 703  CONST_15  C13  C12  S11  C10     0.00   0.0  0
 703  CONST_16  C17  C12  S11  C10   180.00   0.0  0
 703  CONST_17  C12  C13  C14  C10     0.00   0.0  0
 703  CONST_18  N15  C13  C14  C10   180.00   0.0  0
 703  CONST_19  C13  C14  C10  S11     0.00   0.0  0
 703  CONST_20  C14  C13  C12  S11     0.00   0.0  0
 703  CONST_21  N15  C13  C12  S11   180.00   0.0  0
 703  CONST_22  C16  C17  C12  S11   180.00   0.0  0
 703  CONST_23  C14  C10  S11  C12     0.00   0.0  0
 703  CONST_24  C16  N15  C13  C12     0.00   0.0  0
 703  CONST_25  N15  C16  C17  C12     0.00   0.0  0
 703  CONST_26  C16  C17  C12  C13     0.00   0.0  0
 703  CONST_27  C17  C16  N15  C13     0.00   0.0  0
 703  CONST_28  C17  C12  C13  C14   180.00   0.0  0
 703  CONST_29  C16  N15  C13  C14   180.00   0.0  0
 703  CONST_30  C17  C12  C13  N15     0.00   0.0  0
 703  CONST_31  C20  C16  N15  C13   180.00   0.0  0
 703  CONST_32  N19  C18  N15  C13   180.00   0.0  0
 703  CONST_33  N19  C20  C16  N15     0.00   0.0  0
 703  CONST_34  C20  N19  C18  N15     0.00   0.0  0
 703  CONST_35  N19  C18  N15  C16     0.00   0.0  0
 703  CONST_36  C18  N19  C20  C16     0.00   0.0  0
 703  CONST_37  C20  C16  N15  C18     0.00   0.0  0
 703  CONST_38  N7   C3   C2   C1    180.00   0.0  0
 703  CONST_39  N7   C3   C4   C5    180.00   0.0  0
 703  CONST_40  S21  C18  N15  C13     0.00   0.0  0
 703  CONST_41  C23  N19  C18  N15   180.00   0.0  0
 703  CONST_42  S21  C18  N15  C16   180.00   0.0  0
 703  CONST_43  C23  N19  C20  C16   180.00   0.0  0
 703  CONST_44  O22  C20  N19  C18   180.00   0.0  0
 703  CONST_45  S21  C18  N19  C20   180.00   0.0  0
 703  CONST_46  H6   C6   C1   C2    180.00   0.0  0
 703  CONST_47  H4   C4   C3   C2    180.00   0.0  0
 703  CONST_48  H1   C1   C2   C3    180.00   0.0  0
 703  CONST_49  H2   C2   C3   C4    180.00   0.0  0
 703  CONST_50  H14  C14  C10  C5      0.00   0.0  0
 703  CONST_51  H17  C17  C12  S11     0.00   0.0  0
 703  CONST_52  O8   N7   C3   C2    180.00   0.0  0
 703  CONST_53  O9   N7   C3   C2      0.00   0.0  0
 703  CONST_54  O8   N7   C3   C4      0.00   0.0  0
 703  CONST_55  O9   N7   C3   C4    180.00   0.0  0
 703  CONST_56  C23  N19  C18  S21     0.00   0.0  0
 703  CONST_57  C23  N19  C20  O22     0.00   0.0  0
 703  Var_01    O29  C28  C27  N26    57.44  30.0  1
 703  Var_02    O29  C30  C31  N26   -57.11  30.0  1
 703  Var_03    C30  C31  N26  C27    56.13  30.0  1
 703  Var_04    C31  N26  C27  C28   -56.47  30.0  1
 703  Var_05    C31  C30  O29  C28    57.22  30.0  1
 703  Var_06    C24  C23  N19  C18    83.86  30.0  3
 703  Var_07    C27  N26  C25  C24  -171.00  30.0  3
 703  Var_08    C25  C24  C23  N19   177.87  30.0  3
 703  Var_09    N26  C25  C24  C23   172.47  30.0  3

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
 703  plan-1  C1   0.020
 703  plan-1  C2   0.020
 703  plan-1  C3   0.020
 703  plan-1  C4   0.020
 703  plan-1  C5   0.020
 703  plan-1  C6   0.020
 703  plan-1  N7   0.020
 703  plan-1  C10  0.020
 703  plan-1  H1   0.020
 703  plan-1  H2   0.020
 703  plan-1  H4   0.020
 703  plan-1  H6   0.020
 703  plan-2  C5   0.020
 703  plan-2  C10  0.020
 703  plan-2  S11  0.020
 703  plan-2  C12  0.020
 703  plan-2  C13  0.020
 703  plan-2  C14  0.020
 703  plan-2  N15  0.020
 703  plan-2  C16  0.020
 703  plan-2  C17  0.020
 703  plan-2  C18  0.020
 703  plan-2  N19  0.020
 703  plan-2  C20  0.020
 703  plan-2  S21  0.020
 703  plan-2  O22  0.020
 703  plan-2  C23  0.020
 703  plan-2  H14  0.020
 703  plan-2  H17  0.020
 703  plan-3  C3   0.020
 703  plan-3  N7   0.020
 703  plan-3  O8   0.020
 703  plan-3  O9   0.020

