# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:23:43 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: ~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
#
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
 6W0  6W0  ~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide  ligand  37  21  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6W0
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
 6W0  CAB  C  CH3   0  -0.522  -2.9925  -2.1876   1.1216
 6W0  CAD  C  CR16  0  -0.231   3.8663  -2.4257  -0.7365
 6W0  CAE  C  CR15  0  -0.473  -5.6690   1.1340  -0.3078
 6W0  CAH  C  CR15  0  -0.196  -5.1847   0.0051   0.2728
 6W0  CAI  C  CR16  0  -0.400   3.0172   0.1611  -0.3191
 6W0  CAP  C  CR6   0   0.087   4.3758  -0.0974  -0.4438
 6W0  CAA  C  CH3   0  -0.398   6.0509   2.8214   0.9665
 6W0  OAM  O  O2    0  -0.482   5.1799   1.7248   0.8453
 6W0  CAK  C  CH2   0  -0.195   5.3624   1.0321  -0.3645
 6W0  CAF  C  CR16  0  -0.327   4.8015  -1.4046  -0.6484
 6W0  CAG  C  CR16  0  -0.328   2.5082  -2.1738  -0.6174
 6W0  CAQ  C  CR6   0   0.408   2.0735  -0.8630  -0.4040
 6W0  NAL  N  NH1   0  -0.762   0.7328  -0.4840  -0.2947
 6W0  OAC  O  O     0  -0.463  -0.3388  -2.4803  -0.0296
 6W0  CAR  C  CR5   0   0.213  -1.6333  -0.5149  -0.2257
 6W0  CAJ  C  CR15  0  -0.428  -1.8829   0.6755  -0.8908
 6W0  CAS  C  CR55  0  -0.182  -3.2554   0.9181  -0.7374
 6W0  SAN  S  S2    0   0.185  -4.4735   2.0623  -1.1585
 6W0  CAT  C  CR55  0   0.358  -3.7912  -0.1191   0.0155
 6W0  NAU  N  NR5   0  -0.553  -2.8016  -0.9936   0.3226
 6W0  H1   H  HCH3  0   0.261  -2.2175  -2.2771   1.8776
 6W0  H2   H  HCH3  0   0.256  -3.9507  -2.1106   1.6283
 6W0  H3   H  HCH3  0   0.257  -2.9938  -3.0836   0.5054
 6W0  H4   H  HCR6  0   0.259   4.1959  -3.4437  -0.8996
 6W0  H5   H  HCR5  0   0.300  -6.6893   1.4852  -0.2881
 6W0  H7   H  HCR5  0   0.279  -5.7942  -0.6853   0.8368
 6W0  H9   H  HCR6  0   0.264   2.6785   1.1796  -0.1622
 6W0  H10  H  HCH3  0   0.206   7.1031   2.5130   0.9559
 6W0  H11  H  HCH3  0   0.205   5.9068   3.5510   0.1607
 6W0  H12  H  HCH3  0   0.236   5.8451   3.3115   1.9173
 6W0  H13  H  HCH2  0   0.221   6.3848   0.6379  -0.4443
 6W0  H14  H  HCH2  0   0.216   5.2224   1.7105  -1.2191
 6W0  H15  H  HCR6  0   0.253   5.8582  -1.6232  -0.7398
 6W0  H16  H  HCR6  0   0.279   1.8091  -2.9900  -0.6899
 6W0  H17  H  HNH1  0   0.423   0.5816   0.5116  -0.2345
 6W0  H19  H  HCR5  0   0.279  -1.1661   1.2632  -1.4424
 6W0  CAO  C  C     0   0.495  -0.3714  -1.2678  -0.1663

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
 6W0  CAB  NAU  single    1.449  0.020  1.449
 6W0  CAD  CAF  aromatic  1.388  0.020  1.388
 6W0  CAD  CAG  aromatic  1.386  0.020  1.386
 6W0  CAE  CAH  aromatic  1.359  0.020  1.359
 6W0  CAE  SAN  aromatic  1.736  0.020  1.736
 6W0  CAH  CAT  aromatic  1.423  0.020  1.423
 6W0  CAI  CAP  aromatic  1.389  0.020  1.389
 6W0  CAI  CAQ  aromatic  1.395  0.020  1.395
 6W0  CAO  NAL  single    1.360  0.020  1.360
 6W0  CAO  OAC  double    1.221  0.020  1.221
 6W0  CAO  CAR  single    1.471  0.020  1.471
 6W0  CAP  CAK  single    1.502  0.020  1.502
 6W0  CAP  CAF  aromatic  1.390  0.020  1.390
 6W0  CAA  OAM  single    1.406  0.020  1.406
 6W0  OAM  CAK  single    1.406  0.020  1.406
 6W0  CAG  CAQ  aromatic  1.397  0.020  1.397
 6W0  CAQ  NAL  single    1.398  0.020  1.398
 6W0  CAR  CAJ  aromatic  1.386  0.020  1.386
 6W0  CAR  NAU  aromatic  1.376  0.020  1.376
 6W0  CAJ  CAS  aromatic  1.402  0.020  1.402
 6W0  CAS  SAN  aromatic  1.723  0.020  1.723
 6W0  CAS  CAT  aromatic  1.389  0.020  1.389
 6W0  CAT  NAU  aromatic  1.356  0.020  1.356
 6W0  CAB  H1   single    0.970  0.020  1.090
 6W0  CAB  H2   single    0.970  0.020  1.090
 6W0  CAB  H3   single    0.970  0.020  1.090
 6W0  CAD  H4   single    0.930  0.020  1.080
 6W0  CAE  H5   single    0.930  0.020  1.080
 6W0  CAH  H7   single    0.930  0.020  1.080
 6W0  CAI  H9   single    0.930  0.020  1.080
 6W0  CAA  H10  single    0.970  0.020  1.090
 6W0  CAA  H11  single    0.970  0.020  1.090
 6W0  CAA  H12  single    0.970  0.020  1.090
 6W0  CAK  H13  single    0.970  0.020  1.090
 6W0  CAK  H14  single    0.970  0.020  1.090
 6W0  CAF  H15  single    0.930  0.020  1.080
 6W0  CAG  H16  single    0.930  0.020  1.080
 6W0  NAL  H17  single    0.860  0.020  1.020
 6W0  CAJ  H19  single    0.930  0.020  1.080

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
 6W0  H3   CAB  H2   108.76  3.000
 6W0  H3   CAB  H1   109.11  3.000
 6W0  H2   CAB  H1   108.09  3.000
 6W0  H3   CAB  NAU  111.50  3.000
 6W0  H2   CAB  NAU  108.34  3.000
 6W0  H1   CAB  NAU  110.95  3.000
 6W0  H4   CAD  CAG  118.83  3.000
 6W0  H4   CAD  CAF  119.77  3.000
 6W0  CAG  CAD  CAF  121.40  3.000
 6W0  H5   CAE  SAN  119.07  3.000
 6W0  H5   CAE  CAH  126.84  3.000
 6W0  SAN  CAE  CAH  114.09  3.000
 6W0  H7   CAH  CAT  126.27  3.000
 6W0  H7   CAH  CAE  123.58  3.000
 6W0  CAT  CAH  CAE  110.15  3.000
 6W0  H9   CAI  CAQ  119.13  3.000
 6W0  H9   CAI  CAP  119.56  3.000
 6W0  CAQ  CAI  CAP  121.31  3.000
 6W0  CAF  CAP  CAK  120.92  3.000
 6W0  CAF  CAP  CAI  119.21  3.000
 6W0  CAK  CAP  CAI  119.87  3.000
 6W0  H12  CAA  H11  108.50  3.000
 6W0  H12  CAA  H10  108.44  3.000
 6W0  H11  CAA  H10  107.83  3.000
 6W0  H12  CAA  OAM  108.01  3.000
 6W0  H11  CAA  OAM  111.98  3.000
 6W0  H10  CAA  OAM  111.98  3.000
 6W0  CAK  OAM  CAA  112.21  3.000
 6W0  H14  CAK  H13  106.46  3.000
 6W0  H14  CAK  OAM  110.37  3.000
 6W0  H13  CAK  OAM  111.11  3.000
 6W0  H14  CAK  CAP  109.83  3.000
 6W0  H13  CAK  CAP  109.74  3.000
 6W0  OAM  CAK  CAP  109.31  3.000
 6W0  H15  CAF  CAP  120.08  3.000
 6W0  H15  CAF  CAD  120.24  3.000
 6W0  CAP  CAF  CAD  119.68  3.000
 6W0  H16  CAG  CAQ  121.28  3.000
 6W0  H16  CAG  CAD  119.50  3.000
 6W0  CAQ  CAG  CAD  119.23  3.000
 6W0  NAL  CAQ  CAG  124.38  3.000
 6W0  NAL  CAQ  CAI  116.43  3.000
 6W0  CAG  CAQ  CAI  119.17  3.000
 6W0  H17  NAL  CAQ  114.59  3.000
 6W0  H17  NAL  CAO  116.19  3.000
 6W0  CAQ  NAL  CAO  129.04  3.000
 6W0  NAU  CAR  CAJ  109.69  3.000
 6W0  NAU  CAR  CAO  122.29  3.000
 6W0  CAJ  CAR  CAO  127.84  3.000
 6W0  H19  CAJ  CAS  127.75  3.000
 6W0  H19  CAJ  CAR  126.41  3.000
 6W0  CAS  CAJ  CAR  105.80  3.000
 6W0  CAT  CAS  SAN  110.82  3.000
 6W0  CAT  CAS  CAJ  107.92  3.000
 6W0  SAN  CAS  CAJ  141.26  3.000
 6W0  CAS  SAN  CAE   90.69  3.000
 6W0  NAU  CAT  CAS  108.83  3.000
 6W0  NAU  CAT  CAH  136.92  3.000
 6W0  CAS  CAT  CAH  114.25  3.000
 6W0  CAT  NAU  CAR  107.76  3.000
 6W0  CAT  NAU  CAB  124.06  3.000
 6W0  CAR  NAU  CAB  128.16  3.000
 6W0  CAR  CAO  OAC  122.41  3.000
 6W0  CAR  CAO  NAL  113.44  3.000
 6W0  OAC  CAO  NAL  124.15  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
 6W0  CONST_01  CAI  CAP  CAF  CAD    0.00   0.0  0
 6W0  CONST_02  CAI  CAQ  CAG  CAD    0.00   0.0  0
 6W0  CONST_03  CAS  CAT  CAH  CAE    0.00   0.0  0
 6W0  CONST_04  NAU  CAT  CAH  CAE  180.00   0.0  0
 6W0  CONST_05  CAJ  CAS  SAN  CAE  180.00   0.0  0
 6W0  CONST_06  CAT  CAS  SAN  CAE    0.00   0.0  0
 6W0  CONST_07  CAS  SAN  CAE  CAH    0.00   0.0  0
 6W0  CONST_08  CAJ  CAS  CAT  CAH  180.00   0.0  0
 6W0  CONST_09  SAN  CAS  CAT  CAH    0.00   0.0  0
 6W0  CONST_10  CAR  NAU  CAT  CAH  180.00   0.0  0
 6W0  CONST_11  CAG  CAQ  CAI  CAP    0.00   0.0  0
 6W0  CONST_12  CAG  CAD  CAF  CAP    0.00   0.0  0
 6W0  CONST_13  CAQ  CAG  CAD  CAF    0.00   0.0  0
 6W0  CONST_14  CAQ  CAI  CAP  CAF    0.00   0.0  0
 6W0  CONST_15  SAN  CAS  CAJ  CAR  180.00   0.0  0
 6W0  CONST_16  CAT  CAS  CAJ  CAR    0.00   0.0  0
 6W0  CONST_17  CAS  CAT  NAU  CAR    0.00   0.0  0
 6W0  CONST_18  CAT  NAU  CAR  CAJ    0.00   0.0  0
 6W0  CONST_19  NAU  CAT  CAS  CAJ    0.00   0.0  0
 6W0  CONST_20  NAU  CAR  CAJ  CAS    0.00   0.0  0
 6W0  CONST_21  CAT  CAH  CAE  SAN    0.00   0.0  0
 6W0  CONST_22  NAU  CAT  CAS  SAN  180.00   0.0  0
 6W0  CONST_23  CAJ  CAR  NAU  CAB  180.00   0.0  0
 6W0  CONST_24  CAH  CAT  NAU  CAB    0.00   0.0  0
 6W0  CONST_25  CAS  CAT  NAU  CAB  180.00   0.0  0
 6W0  CONST_26  CAK  CAP  CAF  CAD  180.00   0.0  0
 6W0  CONST_27  NAL  CAQ  CAG  CAD  180.00   0.0  0
 6W0  CONST_28  CAS  CAJ  CAR  CAO  180.00   0.0  0
 6W0  CONST_29  CAT  NAU  CAR  CAO  180.00   0.0  0
 6W0  CONST_30  NAL  CAQ  CAI  CAP  180.00   0.0  0
 6W0  CONST_31  CAQ  CAI  CAP  CAK  180.00   0.0  0
 6W0  CONST_32  H15  CAF  CAP  CAI  180.00   0.0  0
 6W0  CONST_33  H16  CAG  CAQ  CAI  180.00   0.0  0
 6W0  CONST_34  H4   CAD  CAF  CAP  180.00   0.0  0
 6W0  CONST_35  H9   CAI  CAP  CAF  180.00   0.0  0
 6W0  CONST_36  H5   CAE  SAN  CAS  180.00   0.0  0
 6W0  CONST_37  H7   CAH  CAT  CAS  180.00   0.0  0
 6W0  CONST_38  H19  CAJ  CAS  SAN    0.00   0.0  0
 6W0  CONST_39  CAR  CAO  NAL  CAQ  180.00   0.0  0
 6W0  CONST_40  CAO  NAL  CAQ  CAI  180.00   0.0  0
 6W0  CONST_41  CAG  CAQ  NAL  CAO    0.00   0.0  0
 6W0  CONST_42  H17  NAL  CAQ  CAI    0.00   0.0  0
 6W0  CONST_43  OAC  CAO  NAL  CAQ    0.00   0.0  0
 6W0  Var_01    OAM  CAK  CAP  CAI   55.74  30.0  2
 6W0  Var_02    CAJ  CAR  CAO  NAL   28.29  30.0  2
 6W0  Var_03    H1   CAB  NAU  CAR   44.85  30.0  2
 6W0  Var_04    H10  CAA  OAM  CAK  -61.24  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
 6W0  plan-1  CAD  0.020
 6W0  plan-1  CAI  0.020
 6W0  plan-1  CAP  0.020
 6W0  plan-1  CAK  0.020
 6W0  plan-1  CAF  0.020
 6W0  plan-1  CAG  0.020
 6W0  plan-1  CAQ  0.020
 6W0  plan-1  NAL  0.020
 6W0  plan-1  H4   0.020
 6W0  plan-1  H9   0.020
 6W0  plan-1  H15  0.020
 6W0  plan-1  H16  0.020
 6W0  plan-2  CAB  0.020
 6W0  plan-2  CAE  0.020
 6W0  plan-2  CAH  0.020
 6W0  plan-2  CAR  0.020
 6W0  plan-2  CAJ  0.020
 6W0  plan-2  CAS  0.020
 6W0  plan-2  SAN  0.020
 6W0  plan-2  CAT  0.020
 6W0  plan-2  NAU  0.020
 6W0  plan-2  H5   0.020
 6W0  plan-2  H7   0.020
 6W0  plan-2  H19  0.020
 6W0  plan-2  CAO  0.020
 6W0  plan-3  CAQ  0.020
 6W0  plan-3  NAL  0.020
 6W0  plan-3  OAC  0.020
 6W0  plan-3  CAR  0.020
 6W0  plan-3  H17  0.020
 6W0  plan-3  CAO  0.020

