# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 18:52:24 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2c1
#
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
 0RO  0RO  4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine  ligand  50  25  .  2022-07-22  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_0RO
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
 0RO  CAB  C  CH3   0  -0.640   7.4203   0.6898   0.7032
 0RO  CAY  C  CR5   0  -0.244   6.1345   0.6496  -0.1042
 0RO  CAC  C  CH3   0  -0.616   6.4099   0.3319  -1.5678
 0RO  SAP  S  S2    0   0.006   4.9782  -0.6092   0.5773
 0RO  CAL  C  CH2   0  -0.254   5.3082   1.9393   0.0457
 0RO  NAM  N  N     0  -0.449   3.9044   1.6667  -0.1310
 0RO  CAR  C  CR5   0   0.357   3.6153   0.4579   0.1443
 0RO  NAW  N  NT    0  -0.490   2.3637  -0.0634   0.0982
 0RO  CAI  C  CH2   0  -0.305   2.0285  -1.3226   0.7341
 0RO  CAK  C  CH2   0  -0.303   0.8647  -2.0008   0.0305
 0RO  CAH  C  CH2   0  -0.289   1.2428   0.8441  -0.0669
 0RO  CAJ  C  CH2   0  -0.331   0.1066   0.1295  -0.7688
 0RO  NAX  N  NT    0  -0.499  -0.2556  -1.0830  -0.0541
 0RO  C6   C  CR6   0   0.521  -1.5299  -1.5430   0.0245
 0RO  N1   N  N     0  -0.472  -1.7135  -2.8615  -0.0085
 0RO  C2   C  CR16  0   0.042  -2.9461  -3.3499   0.0246
 0RO  N3   N  N     0  -0.429  -4.0729  -2.6696   0.0715
 0RO  C4   C  CR56  0  -0.029  -3.8919  -1.3546   0.1604
 0RO  SAQ  S  S2    0   0.211  -5.2073  -0.2468   0.3489
 0RO  C5   C  CR56  0   0.049  -2.6605  -0.6949   0.1777
 0RO  CAE  C  CR15  0  -0.261  -2.8182   0.7108   0.4152
 0RO  CAS  C  CR5   0  -0.138  -4.1119   1.0964   0.5195
 0RO  CAG  C  CH2   0  -0.496  -4.6422   2.4761   0.7178
 0RO  CAF  C  CH2   0  -0.419  -5.2560   3.0702  -0.5526
 0RO  CAA  C  CH3   0  -0.667  -5.7546   4.4903  -0.3316
 0RO  H1   H  HCH3  0   0.243   7.9836  -0.2397   0.6167
 0RO  H2   H  HCH3  0   0.241   8.0580   1.4931   0.3289
 0RO  H3   H  HCH3  0   0.241   7.2261   0.8769   1.7592
 0RO  H4   H  HCH3  0   0.239   5.4968   0.3563  -2.1636
 0RO  H5   H  HCH3  0   0.235   7.1012   1.0687  -1.9835
 0RO  H6   H  HCH3  0   0.240   6.8630  -0.6529  -1.6824
 0RO  H7   H  HCH2  0   0.233   5.4760   2.3700   1.0412
 0RO  H8   H  HCH2  0   0.236   5.6536   2.6813  -0.6796
 0RO  H13  H  HCH2  0   0.270   2.8800  -2.0017   0.6940
 0RO  H14  H  HCH2  0   0.242   1.7743  -1.1684   1.7896
 0RO  H15  H  HCH2  0   0.240   1.1713  -2.3288  -0.9696
 0RO  H16  H  HCH2  0   0.276   0.5795  -2.8831   0.5963
 0RO  H17  H  HCH2  0   0.238   0.9066   1.2261   0.9053
 0RO  H18  H  HCH2  0   0.272   1.5590   1.6939  -0.6669
 0RO  H19  H  HCH2  0   0.274  -0.7388   0.8005  -0.8704
 0RO  H20  H  HCH2  0   0.258   0.4219  -0.1389  -1.7845
 0RO  H21  H  HCR6  0   0.257  -3.0316  -4.4307  -0.0060
 0RO  H22  H  HCR5  0   0.270  -2.0130   1.4198   0.5392
 0RO  H23  H  HCH2  0   0.253  -5.3851   2.4847   1.5208
 0RO  H24  H  HCH2  0   0.254  -3.8172   3.1098   1.0526
 0RO  H25  H  HCH2  0   0.230  -4.5067   3.0564  -1.3479
 0RO  H26  H  HCH2  0   0.224  -6.0812   2.4390  -0.8938
 0RO  H27  H  HCH3  0   0.222  -4.9465   5.1446   0.0006
 0RO  H28  H  HCH3  0   0.234  -6.1654   4.9114  -1.2491
 0RO  H29  H  HCH3  0   0.222  -6.5386   4.5216   0.4268

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
 0RO  CAI  CAK  single    1.520  0.020  1.520
 0RO  CAI  NAW  single    1.450  0.020  1.450
 0RO  CAK  NAX  single    1.451  0.020  1.451
 0RO  NAM  CAL  single    1.441  0.020  1.441
 0RO  NAM  CAR  double    1.273  0.020  1.273
 0RO  CAA  CAF  single    1.521  0.020  1.521
 0RO  N1   C2   aromatic  1.326  0.020  1.326
 0RO  N1   C6   aromatic  1.332  0.020  1.332
 0RO  NAX  C6   single    1.357  0.020  1.357
 0RO  NAX  CAJ  single    1.453  0.020  1.453
 0RO  C2   N3   aromatic  1.317  0.020  1.317
 0RO  NAW  CAR  single    1.357  0.020  1.357
 0RO  NAW  CAH  single    1.452  0.020  1.452
 0RO  C6   C5   aromatic  1.422  0.020  1.422
 0RO  CAL  CAY  single    1.539  0.020  1.539
 0RO  CAR  SAP  single    1.784  0.020  1.784
 0RO  CAJ  CAH  single    1.515  0.020  1.515
 0RO  N3   C4   aromatic  1.330  0.020  1.330
 0RO  C5   C4   aromatic  1.397  0.020  1.397
 0RO  C5   CAE  aromatic  1.434  0.020  1.434
 0RO  CAF  CAG  single    1.531  0.020  1.531
 0RO  C4   SAQ  aromatic  1.730  0.020  1.730
 0RO  CAE  CAS  aromatic  1.354  0.020  1.354
 0RO  CAC  CAY  single    1.523  0.020  1.523
 0RO  CAS  SAQ  aromatic  1.742  0.020  1.742
 0RO  CAS  CAG  single    1.491  0.020  1.491
 0RO  CAY  SAP  single    1.840  0.020  1.840
 0RO  CAY  CAB  single    1.519  0.020  1.519
 0RO  CAB  H1   single    0.970  0.020  1.090
 0RO  CAB  H2   single    0.970  0.020  1.090
 0RO  CAB  H3   single    0.970  0.020  1.090
 0RO  CAC  H4   single    0.970  0.020  1.090
 0RO  CAC  H5   single    0.970  0.020  1.090
 0RO  CAC  H6   single    0.970  0.020  1.090
 0RO  CAL  H7   single    0.970  0.020  1.090
 0RO  CAL  H8   single    0.970  0.020  1.090
 0RO  CAI  H13  single    0.970  0.020  1.090
 0RO  CAI  H14  single    0.970  0.020  1.090
 0RO  CAK  H15  single    0.970  0.020  1.090
 0RO  CAK  H16  single    0.970  0.020  1.090
 0RO  CAH  H17  single    0.970  0.020  1.090
 0RO  CAH  H18  single    0.970  0.020  1.090
 0RO  CAJ  H19  single    0.970  0.020  1.090
 0RO  CAJ  H20  single    0.970  0.020  1.090
 0RO  C2   H21  single    0.930  0.020  1.080
 0RO  CAE  H22  single    0.930  0.020  1.080
 0RO  CAG  H23  single    0.970  0.020  1.090
 0RO  CAG  H24  single    0.970  0.020  1.090
 0RO  CAF  H25  single    0.970  0.020  1.090
 0RO  CAF  H26  single    0.970  0.020  1.090
 0RO  CAA  H27  single    0.970  0.020  1.090
 0RO  CAA  H28  single    0.970  0.020  1.090
 0RO  CAA  H29  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
 0RO  H3   CAB  H2   108.05  3.000
 0RO  H3   CAB  H1   108.37  3.000
 0RO  H2   CAB  H1   107.36  3.000
 0RO  H3   CAB  CAY  111.64  3.000
 0RO  H2   CAB  CAY  109.37  3.000
 0RO  H1   CAB  CAY  111.88  3.000
 0RO  CAL  CAY  SAP  101.53  3.000
 0RO  SAP  CAY  CAC  109.08  3.000
 0RO  CAL  CAY  CAC  111.44  3.000
 0RO  SAP  CAY  CAB  110.68  3.000
 0RO  CAC  CAY  CAB  111.31  3.000
 0RO  CAL  CAY  CAB  112.37  3.000
 0RO  H6   CAC  H5   107.83  3.000
 0RO  H6   CAC  H4   108.11  3.000
 0RO  H5   CAC  H4   107.87  3.000
 0RO  H6   CAC  CAY  111.39  3.000
 0RO  H5   CAC  CAY  109.84  3.000
 0RO  H4   CAC  CAY  111.66  3.000
 0RO  CAR  SAP  CAY   88.91  3.000
 0RO  H8   CAL  H7   106.68  3.000
 0RO  H8   CAL  NAM  110.78  3.000
 0RO  H7   CAL  NAM  109.54  3.000
 0RO  H8   CAL  CAY  109.53  3.000
 0RO  H7   CAL  CAY  109.58  3.000
 0RO  NAM  CAL  CAY  110.65  3.000
 0RO  CAR  NAM  CAL  111.99  3.000
 0RO  NAW  CAR  NAM  124.55  3.000
 0RO  NAW  CAR  SAP  118.89  3.000
 0RO  NAM  CAR  SAP  116.54  3.000
 0RO  CAH  NAW  CAI  114.47  3.000
 0RO  CAH  NAW  CAR  118.42  3.000
 0RO  CAI  NAW  CAR  122.15  3.000
 0RO  H14  CAI  H13  107.70  3.000
 0RO  H14  CAI  CAK  109.32  3.000
 0RO  H13  CAI  CAK  107.65  3.000
 0RO  H14  CAI  NAW  110.71  3.000
 0RO  H13  CAI  NAW  110.14  3.000
 0RO  CAK  CAI  NAW  111.20  3.000
 0RO  H16  CAK  H15  107.79  3.000
 0RO  H16  CAK  NAX  109.97  3.000
 0RO  H15  CAK  NAX  110.62  3.000
 0RO  H16  CAK  CAI  108.81  3.000
 0RO  H15  CAK  CAI  109.98  3.000
 0RO  NAX  CAK  CAI  109.64  3.000
 0RO  H18  CAH  H17  107.82  3.000
 0RO  H18  CAH  CAJ  109.34  3.000
 0RO  H17  CAH  CAJ  110.19  3.000
 0RO  H18  CAH  NAW  109.07  3.000
 0RO  H17  CAH  NAW  110.70  3.000
 0RO  CAJ  CAH  NAW  109.69  3.000
 0RO  H20  CAJ  H19  106.79  3.000
 0RO  H20  CAJ  NAX  108.84  3.000
 0RO  H19  CAJ  NAX  111.60  3.000
 0RO  H20  CAJ  CAH  109.21  3.000
 0RO  H19  CAJ  CAH  109.65  3.000
 0RO  NAX  CAJ  CAH  110.65  3.000
 0RO  C6   NAX  CAJ  123.04  3.000
 0RO  CAJ  NAX  CAK  111.35  3.000
 0RO  C6   NAX  CAK  120.49  3.000
 0RO  C5   C6   N1   118.93  3.000
 0RO  C5   C6   NAX  123.42  3.000
 0RO  N1   C6   NAX  117.62  3.000
 0RO  C2   N1   C6   119.48  3.000
 0RO  H21  C2   N3   116.63  3.000
 0RO  H21  C2   N1   116.07  3.000
 0RO  N3   C2   N1   127.29  3.000
 0RO  C4   N3   C2   113.36  3.000
 0RO  C5   C4   SAQ  111.49  3.000
 0RO  SAQ  C4   N3   122.47  3.000
 0RO  C5   C4   N3   125.98  3.000
 0RO  CAS  SAQ  C4    91.51  3.000
 0RO  CAE  C5   C4   111.59  3.000
 0RO  CAE  C5   C6   133.62  3.000
 0RO  C4   C5   C6   114.70  3.000
 0RO  H22  CAE  CAS  121.11  3.000
 0RO  H22  CAE  C5   125.48  3.000
 0RO  CAS  CAE  C5   113.38  3.000
 0RO  CAG  CAS  CAE  127.84  3.000
 0RO  CAG  CAS  SAQ  120.19  3.000
 0RO  CAE  CAS  SAQ  111.95  3.000
 0RO  H24  CAG  H23  106.45  3.000
 0RO  H24  CAG  CAF  109.38  3.000
 0RO  H23  CAG  CAF  109.50  3.000
 0RO  H24  CAG  CAS  107.98  3.000
 0RO  H23  CAG  CAS  110.27  3.000
 0RO  CAF  CAG  CAS  113.03  3.000
 0RO  H26  CAF  H25  106.44  3.000
 0RO  H26  CAF  CAA  109.68  3.000
 0RO  H25  CAF  CAA  110.02  3.000
 0RO  H26  CAF  CAG  109.72  3.000
 0RO  H25  CAF  CAG  108.92  3.000
 0RO  CAA  CAF  CAG  111.91  3.000
 0RO  H29  CAA  H28  107.65  3.000
 0RO  H29  CAA  H27  107.65  3.000
 0RO  H28  CAA  H27  107.68  3.000
 0RO  H29  CAA  CAF  111.30  3.000
 0RO  H28  CAA  CAF  111.22  3.000
 0RO  H27  CAA  CAF  111.16  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
 0RO  CONST_01  N3   C2   N1   C6      0.00   0.0  0
 0RO  CONST_02  N3   C4   C5   C6      0.00   0.0  0
 0RO  CONST_03  SAQ  C4   C5   C6    180.00   0.0  0
 0RO  CONST_04  CAS  CAE  C5   C6    180.00   0.0  0
 0RO  CONST_05  C4   N3   C2   N1      0.00   0.0  0
 0RO  CONST_06  C4   C5   C6   N1      0.00   0.0  0
 0RO  CONST_07  CAE  C5   C6   N1    180.00   0.0  0
 0RO  CONST_08  C5   C6   N1   C2      0.00   0.0  0
 0RO  CONST_09  C5   C4   N3   C2      0.00   0.0  0
 0RO  CONST_10  SAQ  C4   N3   C2    180.00   0.0  0
 0RO  CONST_11  CAE  C5   C4   N3    180.00   0.0  0
 0RO  CONST_12  CAS  SAQ  C4   N3    180.00   0.0  0
 0RO  CONST_13  CAS  CAE  C5   C4      0.00   0.0  0
 0RO  CONST_14  CAE  CAS  SAQ  C4      0.00   0.0  0
 0RO  CONST_15  CAE  C5   C4   SAQ     0.00   0.0  0
 0RO  CONST_16  C5   CAE  CAS  SAQ     0.00   0.0  0
 0RO  CONST_17  CAS  SAQ  C4   C5      0.00   0.0  0
 0RO  CONST_18  C2   N1   C6   NAX   180.00   0.0  0
 0RO  CONST_19  C4   C5   C6   NAX   180.00   0.0  0
 0RO  CONST_20  CAE  C5   C6   NAX     0.00   0.0  0
 0RO  CONST_21  CAL  NAM  CAR  SAP     0.00   0.0  0
 0RO  CONST_23  CAH  NAW  CAR  SAP   180.00   0.0  0
 0RO  CONST_24  NAW  CAR  NAM  CAL   180.00   0.0  0
 0RO  CONST_26  CAH  NAW  CAR  NAM     0.00   0.0  0
 0RO  CONST_27  CAG  CAS  SAQ  C4    180.00   0.0  0
 0RO  CONST_28  CAG  CAS  CAE  C5    180.00   0.0  0
 0RO  CONST_29  H21  C2   N1   C6    180.00   0.0  0
 0RO  CONST_30  H22  CAE  C5   C6      0.00   0.0  0
 0RO  Var_01    NAM  CAR  SAP  CAY   -15.01  30.0  1
 0RO  Var_02    NAM  CAL  CAY  SAP   -33.27  30.0  1
 0RO  Var_03    CAK  CAI  NAW  CAR  -152.69  30.0  1
 0RO  Var_04    CAJ  CAH  NAW  CAR   151.65  30.0  1
 0RO  Var_05    NAX  CAK  CAI  NAW   -53.86  30.0  1
 0RO  Var_06    NAX  CAJ  CAH  NAW    55.12  30.0  1
 0RO  Var_07    C6   NAX  CAK  CAI  -146.03  30.0  1
 0RO  Var_08    N1   C6   NAX  CAK    -9.19  30.0  2
 0RO  Var_09    CAH  CAJ  NAX  CAK   -59.97  30.0  1
 0RO  Var_10    CAF  CAG  CAS  SAQ   -73.13  30.0  2
 0RO  Var_11    H4   CAC  CAY  SAP    60.76  30.0  3
 0RO  Var_12    H1   CAB  CAY  SAP    65.44  30.0  3
 0RO  Var_13    CAA  CAF  CAG  CAS  -178.47  30.0  2
 0RO  Var_14    H27  CAA  CAF  CAG    58.55  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
 0RO  plan-1  SAP  0.020
 0RO  plan-1  CAL  0.020
 0RO  plan-1  NAM  0.020
 0RO  plan-1  CAR  0.020
 0RO  plan-1  NAW  0.020
 0RO  plan-1  CAI  0.020
 0RO  plan-1  CAH  0.020
 0RO  plan-2  NAX  0.020
 0RO  plan-2  C6   0.020
 0RO  plan-2  N1   0.020
 0RO  plan-2  C2   0.020
 0RO  plan-2  N3   0.020
 0RO  plan-2  C4   0.020
 0RO  plan-2  SAQ  0.020
 0RO  plan-2  C5   0.020
 0RO  plan-2  CAE  0.020
 0RO  plan-2  CAS  0.020
 0RO  plan-2  CAG  0.020
 0RO  plan-2  H21  0.020
 0RO  plan-2  H22  0.020

