# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:42:03 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CNCCN(C1)c2snc(n2)c3ccccc3
#
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
 0MB  0MB  1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane  ligand  34  18  .  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_0MB
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
 0MB  NJ    N  N     0  -0.586   1.1491  -1.7264  -0.5426
 0MB  NK    N  N     0  -0.490   0.3092   0.2175   0.3608
 0MB  NL    N  NH1   0  -0.584  -3.9420   1.6625  -0.6515
 0MB  NQ    N  NT    0  -0.461  -1.9945  -0.0918   0.6994
 0MB  CAA   C  CR16  0  -0.255   5.2527   1.2000  -0.1613
 0MB  CAC   C  CR16  0  -0.241   5.0528  -0.0931  -0.6310
 0MB  CAB   C  CR16  0  -0.240   4.1750   1.9327   0.3170
 0MB  CAE   C  CR16  0  -0.280   3.7844  -0.6502  -0.6209
 0MB  CAD   C  CR16  0  -0.290   2.9036   1.3775   0.3286
 0MB  CAF   C  CH2   0  -0.310  -4.6314   0.4151  -0.9219
 0MB  CAG   C  CH2   0  -0.334  -3.5383   1.8668   0.7223
 0MB  CAI   C  CH2   0  -0.304  -2.1863   1.2846   1.1373
 0MB  SAM   S  S2    0   0.298  -0.4689  -2.0763  -0.3700
 0MB  CAN   C  CR6   0   0.018   2.6975   0.0805  -0.1394
 0MB  CAO   C  CR5   0   0.427   1.3487  -0.5092  -0.1170
 0MB  C9    C  CH2   0  -0.428  -3.8323  -0.8769  -0.7628
 0MB  CAP   C  CR5   0   0.332  -0.7897  -0.4942   0.3041
 0MB  C10   C  CH2   0  -0.375  -3.1324  -0.9887   0.5872
 0MB  HAF1  H  HCH2  0   0.222  -5.4983   0.3725  -0.2546
 0MB  HAF2  H  HCH2  0   0.239  -5.0315   0.4591  -1.9375
 0MB  HAG1  H  HCH2  0   0.251  -3.4772   2.9382   0.9363
 0MB  HAG2  H  HCH2  0   0.234  -4.3337   1.4839   1.3659
 0MB  HAI1  H  HCH2  0   0.248  -2.0834   1.3570   2.2248
 0MB  HAI2  H  HCH2  0   0.258  -1.3871   1.8826   0.7012
 0MB  H101  H  HCH2  0   0.271  -2.7920  -2.0130   0.7633
 0MB  H102  H  HCH2  0   0.276  -3.8256  -0.7754   1.4035
 0MB  HAA   H  HCR6  0   0.261   6.2448   1.6325  -0.1671
 0MB  HAB   H  HCR6  0   0.259   4.3247   2.9395   0.6847
 0MB  HAC   H  HCR6  0   0.260   5.8893  -0.6692  -1.0045
 0MB  HAD   H  HCR6  0   0.257   2.0667   1.9512   0.7037
 0MB  HAE   H  HCR6  0   0.255   3.6342  -1.6574  -0.9865
 0MB  H91C  H  HCH2  0   0.238  -4.5141  -1.7243  -0.8750
 0MB  H92C  H  HCH2  0   0.229  -3.0908  -0.9674  -1.5627
 0MB  HL    H  HNH1  0   0.346  -3.1688   1.8023  -1.2897

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
 0MB  NJ   SAM   aromatic  1.664  0.020  1.664
 0MB  NJ   CAO   aromatic  1.305  0.020  1.305
 0MB  NK   CAO   aromatic  1.355  0.020  1.355
 0MB  NK   CAP   aromatic  1.311  0.020  1.311
 0MB  NL   CAF   single    1.451  0.020  1.451
 0MB  NL   CAG   single    1.446  0.020  1.446
 0MB  NQ   CAI   single    1.457  0.020  1.457
 0MB  NQ   CAP   single    1.330  0.020  1.330
 0MB  NQ   C10   single    1.453  0.020  1.453
 0MB  CAA  CAB   aromatic  1.388  0.020  1.388
 0MB  CAA  CAC   aromatic  1.390  0.020  1.390
 0MB  CAB  CAD   aromatic  1.387  0.020  1.387
 0MB  CAC  CAE   aromatic  1.385  0.020  1.385
 0MB  CAD  CAN   aromatic  1.394  0.020  1.394
 0MB  CAE  CAN   aromatic  1.395  0.020  1.395
 0MB  CAF  C9    single    1.527  0.020  1.527
 0MB  CAG  CAI   single    1.529  0.020  1.529
 0MB  SAM  CAP   aromatic  1.749  0.020  1.749
 0MB  CAN  CAO   single    1.472  0.020  1.472
 0MB  C9   C10   single    1.525  0.020  1.525
 0MB  NL   HL    single    0.890  0.020  1.040
 0MB  CAF  HAF1  single    0.970  0.020  1.090
 0MB  CAF  HAF2  single    0.970  0.020  1.090
 0MB  CAG  HAG1  single    0.970  0.020  1.090
 0MB  CAG  HAG2  single    0.970  0.020  1.090
 0MB  CAI  HAI1  single    0.970  0.020  1.090
 0MB  CAI  HAI2  single    0.970  0.020  1.090
 0MB  C10  H101  single    0.970  0.020  1.090
 0MB  C10  H102  single    0.970  0.020  1.090
 0MB  CAA  HAA   single    0.930  0.020  1.080
 0MB  CAB  HAB   single    0.930  0.020  1.080
 0MB  CAC  HAC   single    0.930  0.020  1.080
 0MB  CAD  HAD   single    0.930  0.020  1.080
 0MB  CAE  HAE   single    0.930  0.020  1.080
 0MB  C9   H91C  single    0.970  0.020  1.090
 0MB  C9   H92C  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
 0MB  CAO   NJ   SAM   108.11  3.000
 0MB  CAP   NK   CAO   109.68  3.000
 0MB  HL    NL   CAG   111.48  3.000
 0MB  HL    NL   CAF   111.36  3.000
 0MB  CAG   NL   CAF   115.54  3.000
 0MB  C10   NQ   CAP   119.96  3.000
 0MB  C10   NQ   CAI   120.21  3.000
 0MB  CAP   NQ   CAI   119.62  3.000
 0MB  HAA   CAA  CAB   120.17  3.000
 0MB  HAA   CAA  CAC   120.11  3.000
 0MB  CAB   CAA  CAC   119.72  3.000
 0MB  HAC   CAC  CAE   119.74  3.000
 0MB  HAC   CAC  CAA   120.04  3.000
 0MB  CAE   CAC  CAA   120.21  3.000
 0MB  HAB   CAB  CAD   119.75  3.000
 0MB  HAB   CAB  CAA   120.05  3.000
 0MB  CAD   CAB  CAA   120.20  3.000
 0MB  HAE   CAE  CAN   119.73  3.000
 0MB  HAE   CAE  CAC   119.93  3.000
 0MB  CAN   CAE  CAC   120.34  3.000
 0MB  HAD   CAD  CAN   119.70  3.000
 0MB  HAD   CAD  CAB   119.97  3.000
 0MB  CAN   CAD  CAB   120.33  3.000
 0MB  HAF2  CAF  HAF1  106.15  3.000
 0MB  HAF2  CAF  C9    108.82  3.000
 0MB  HAF1  CAF  C9    108.53  3.000
 0MB  HAF2  CAF  NL    108.23  3.000
 0MB  HAF1  CAF  NL    107.23  3.000
 0MB  C9    CAF  NL    117.34  3.000
 0MB  HAG2  CAG  HAG1  105.58  3.000
 0MB  HAG2  CAG  CAI   110.51  3.000
 0MB  HAG1  CAG  CAI   105.68  3.000
 0MB  HAG2  CAG  NL    107.87  3.000
 0MB  HAG1  CAG  NL    109.85  3.000
 0MB  CAI   CAG  NL    116.79  3.000
 0MB  HAI2  CAI  HAI1  107.01  3.000
 0MB  HAI2  CAI  CAG   109.33  3.000
 0MB  HAI1  CAI  CAG   109.12  3.000
 0MB  HAI2  CAI  NQ    107.56  3.000
 0MB  HAI1  CAI  NQ    110.40  3.000
 0MB  CAG   CAI  NQ    113.23  3.000
 0MB  CAP   SAM  NJ     91.61  3.000
 0MB  CAO   CAN  CAD   120.19  3.000
 0MB  CAO   CAN  CAE   120.61  3.000
 0MB  CAD   CAN  CAE   119.20  3.000
 0MB  CAN   CAO  NK    119.56  3.000
 0MB  CAN   CAO  NJ    120.58  3.000
 0MB  NK    CAO  NJ    119.86  3.000
 0MB  H92C  C9   H91C  106.46  3.000
 0MB  H92C  C9   C10   109.27  3.000
 0MB  H91C  C9   C10   108.68  3.000
 0MB  H92C  C9   CAF   110.38  3.000
 0MB  H91C  C9   CAF   108.58  3.000
 0MB  C10   C9   CAF   113.23  3.000
 0MB  SAM   CAP  NQ    123.65  3.000
 0MB  SAM   CAP  NK    110.73  3.000
 0MB  NQ    CAP  NK    125.61  3.000
 0MB  H102  C10  H101  105.08  3.000
 0MB  H102  C10  C9    110.86  3.000
 0MB  H101  C10  C9    110.74  3.000
 0MB  H102  C10  NQ    108.59  3.000
 0MB  H101  C10  NQ    108.78  3.000
 0MB  C9    C10  NQ    112.49  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
 0MB  CONST_01  NK   CAP  SAM  NJ     0.00  0.0  0
 0MB  CONST_02  CAP  NK   CAO  NJ     0.00  0.0  0
 0MB  CONST_03  CAD  CAN  CAO  NJ   180.00  0.0  0
 0MB  CONST_04  CAE  CAN  CAO  NJ     0.00  0.0  0
 0MB  CONST_05  SAM  NJ   CAO  NK     0.00  0.0  0
 0MB  CONST_06  CAD  CAN  CAO  NK     0.00  0.0  0
 0MB  CONST_07  CAE  CAN  CAO  NK   180.00  0.0  0
 0MB  CONST_08  CAN  CAD  CAB  CAA    0.00  0.0  0
 0MB  CONST_09  CAN  CAE  CAC  CAA    0.00  0.0  0
 0MB  CONST_10  CAD  CAB  CAA  CAC    0.00  0.0  0
 0MB  CONST_11  CAD  CAN  CAE  CAC    0.00  0.0  0
 0MB  CONST_12  CAO  CAN  CAE  CAC  180.00  0.0  0
 0MB  CONST_13  CAE  CAC  CAA  CAB    0.00  0.0  0
 0MB  CONST_14  CAE  CAN  CAD  CAB    0.00  0.0  0
 0MB  CONST_15  CAO  CAN  CAD  CAB  180.00  0.0  0
 0MB  CONST_16  CAN  CAO  NJ   SAM  180.00  0.0  0
 0MB  CONST_17  CAO  NK   CAP  SAM    0.00  0.0  0
 0MB  CONST_18  CAP  NK   CAO  CAN  180.00  0.0  0
 0MB  CONST_19  CAP  SAM  NJ   CAO    0.00  0.0  0
 0MB  CONST_20  NQ   CAP  SAM  NJ   180.00  0.0  0
 0MB  CONST_21  CAO  NK   CAP  NQ   180.00  0.0  0
 0MB  CONST_22  HAD  CAD  CAB  CAA  180.00  0.0  0
 0MB  CONST_23  HAE  CAE  CAC  CAA  180.00  0.0  0
 0MB  CONST_24  HAB  CAB  CAA  CAC  180.00  0.0  0
 0MB  CONST_25  HAC  CAC  CAA  CAB  180.00  0.0  0
 0MB  CONST_26  HAA  CAA  CAC  CAE  180.00  0.0  0

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
 0MB  plan-1  NJ   0.020
 0MB  plan-1  NK   0.020
 0MB  plan-1  NQ   0.020
 0MB  plan-1  SAM  0.020
 0MB  plan-1  CAN  0.020
 0MB  plan-1  CAO  0.020
 0MB  plan-1  CAP  0.020
 0MB  plan-2  CAA  0.020
 0MB  plan-2  CAC  0.020
 0MB  plan-2  CAB  0.020
 0MB  plan-2  CAE  0.020
 0MB  plan-2  CAD  0.020
 0MB  plan-2  CAN  0.020
 0MB  plan-2  CAO  0.020
 0MB  plan-2  HAA  0.020
 0MB  plan-2  HAB  0.020
 0MB  plan-2  HAC  0.020
 0MB  plan-2  HAD  0.020
 0MB  plan-2  HAE  0.020

