# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 21:08:03 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1ccccc1NC(=O)Nc2snnc2
#
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
 EDZ  EDZ  1-[2-(2-hydroxyethyl)phenyl]-3-(1,2,3-thiadiazol-5-yl)urea  ligand  30  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EDZ
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
 EDZ  CAC  C  CR16  0  -0.239   3.8371  -2.5060  -0.0184
 EDZ  CAD  C  CR16  0  -0.278   2.6745  -2.9416   0.6032
 EDZ  CAE  C  CR16  0  -0.317   3.9315  -1.1948  -0.4573
 EDZ  CAF  C  CR16  0  -0.260   1.6210  -2.0615   0.7870
 EDZ  CAG  C  CR15  0  -0.108  -3.8130   1.7344   0.2352
 EDZ  CAH  C  CH2   0  -0.134   3.5312   2.0448   0.2960
 EDZ  CAO  C  C     0   0.754  -0.6045  -0.0841   0.0761
 EDZ  CAP  C  CR6   0   0.097   2.8768  -0.2972  -0.3025
 EDZ  CAQ  C  CR5   0   0.057  -2.8176   0.8202  -0.0119
 EDZ  CAR  C  CR6   0   0.265   1.7183  -0.7490   0.3355
 EDZ  NAJ  N  N     0  -0.212  -5.0088   1.3840  -0.2833
 EDZ  NAK  N  N     0  -0.364  -5.0196   0.2797  -0.9082
 EDZ  NAL  N  NH1   0  -0.734  -1.5178   0.8988   0.3846
 EDZ  NAM  N  NH1   0  -0.790   0.6423   0.1441   0.5430
 EDZ  OAA  O  O     0  -0.490  -0.9424  -1.0626  -0.5683
 EDZ  OAB  O  OH1   0  -0.667   3.6304   3.3445  -0.2369
 EDZ  SAN  S  S2    0   0.424  -3.5016  -0.4563  -0.9145
 EDZ  H1   H  HCR6  0   0.259   4.6666  -3.1861  -0.1610
 EDZ  H2   H  HCR6  0   0.261   2.5904  -3.9614   0.9551
 EDZ  H3   H  HCR6  0   0.255   4.8376  -0.8577  -0.9469
 EDZ  H4   H  HCR6  0   0.266   0.7246  -2.3905   1.2955
 EDZ  H6   H  HCH2  0   0.191   2.8557   2.0198   1.1632
 EDZ  H7   H  HCH2  0   0.205   4.5019   1.6729   0.6485
 EDZ  H12  H  HNH1  0   0.436  -1.2452   1.7071   0.9258
 EDZ  H13  H  HNH1  0   0.417   0.8378   1.0199   1.0040
 EDZ  H14  H  HOH1  0   0.456   3.9708   3.9253   0.4496
 EDZ  CAI  C  CH2   0  -0.552   3.0120   1.1163  -0.7945
 EDZ  H5   H  HCR5  0   0.294  -3.7019   2.6571   0.7844
 EDZ  H8   H  HCH2  0   0.250   2.0522   1.4875  -1.1623
 EDZ  H9   H  HCH2  0   0.260   3.7069   1.1381  -1.6370

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
 EDZ  CAC  CAD  aromatic  1.388  0.020  1.388
 EDZ  CAC  CAE  aromatic  1.386  0.020  1.386
 EDZ  CAD  CAF  aromatic  1.385  0.020  1.385
 EDZ  CAE  CAP  aromatic  1.394  0.020  1.394
 EDZ  CAF  CAR  aromatic  1.391  0.020  1.391
 EDZ  CAG  CAQ  aromatic  1.374  0.020  1.374
 EDZ  CAG  NAJ  aromatic  1.350  0.020  1.350
 EDZ  CAH  CAI  single    1.523  0.020  1.523
 EDZ  CAH  OAB  single    1.408  0.020  1.408
 EDZ  CAI  CAP  single    1.503  0.020  1.503
 EDZ  CAO  NAL  single    1.377  0.020  1.377
 EDZ  CAO  NAM  single    1.351  0.020  1.351
 EDZ  CAO  OAA  double    1.219  0.020  1.219
 EDZ  CAP  CAR  aromatic  1.398  0.020  1.398
 EDZ  CAQ  NAL  single    1.361  0.020  1.361
 EDZ  CAQ  SAN  aromatic  1.706  0.020  1.706
 EDZ  CAR  NAM  single    1.414  0.020  1.414
 EDZ  NAJ  NAK  aromatic  1.269  0.020  1.269
 EDZ  NAK  SAN  aromatic  1.687  0.020  1.687
 EDZ  CAC  H1   single    0.930  0.020  1.080
 EDZ  CAD  H2   single    0.930  0.020  1.080
 EDZ  CAE  H3   single    0.930  0.020  1.080
 EDZ  CAF  H4   single    0.930  0.020  1.080
 EDZ  CAG  H5   single    0.930  0.020  1.080
 EDZ  CAH  H6   single    0.970  0.020  1.090
 EDZ  CAH  H7   single    0.970  0.020  1.090
 EDZ  CAI  H8   single    0.970  0.020  1.090
 EDZ  CAI  H9   single    0.970  0.020  1.090
 EDZ  NAL  H12  single    0.860  0.020  1.020
 EDZ  NAM  H13  single    0.860  0.020  1.020
 EDZ  OAB  H14  single    0.850  0.020  0.980

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
 EDZ  H1   CAC  CAE  120.04  3.000
 EDZ  H1   CAC  CAD  120.25  3.000
 EDZ  CAE  CAC  CAD  119.71  3.000
 EDZ  H2   CAD  CAF  119.77  3.000
 EDZ  H2   CAD  CAC  120.42  3.000
 EDZ  CAF  CAD  CAC  119.80  3.000
 EDZ  H3   CAE  CAP  118.86  3.000
 EDZ  H3   CAE  CAC  119.62  3.000
 EDZ  CAP  CAE  CAC  121.51  3.000
 EDZ  H4   CAF  CAR  119.83  3.000
 EDZ  H4   CAF  CAD  119.96  3.000
 EDZ  CAR  CAF  CAD  120.21  3.000
 EDZ  H5   CAG  NAJ  120.57  3.000
 EDZ  H5   CAG  CAQ  125.85  3.000
 EDZ  NAJ  CAG  CAQ  113.58  3.000
 EDZ  H7   CAH  H6   106.40  3.000
 EDZ  H7   CAH  OAB  111.84  3.000
 EDZ  H6   CAH  OAB  111.27  3.000
 EDZ  H7   CAH  CAI  108.95  3.000
 EDZ  H6   CAH  CAI  109.96  3.000
 EDZ  OAB  CAH  CAI  108.40  3.000
 EDZ  OAA  CAO  NAM  125.04  3.000
 EDZ  OAA  CAO  NAL  120.49  3.000
 EDZ  NAM  CAO  NAL  114.47  3.000
 EDZ  CAR  CAP  CAI  121.87  3.000
 EDZ  CAR  CAP  CAE  118.03  3.000
 EDZ  CAI  CAP  CAE  120.09  3.000
 EDZ  SAN  CAQ  NAL  125.45  3.000
 EDZ  SAN  CAQ  CAG  107.61  3.000
 EDZ  NAL  CAQ  CAG  126.94  3.000
 EDZ  NAM  CAR  CAP  119.59  3.000
 EDZ  NAM  CAR  CAF  119.67  3.000
 EDZ  CAP  CAR  CAF  120.73  3.000
 EDZ  NAK  NAJ  CAG  115.00  3.000
 EDZ  SAN  NAK  NAJ  111.95  3.000
 EDZ  H12  NAL  CAQ  117.39  3.000
 EDZ  H12  NAL  CAO  120.81  3.000
 EDZ  CAQ  NAL  CAO  121.80  3.000
 EDZ  H13  NAM  CAR  117.90  3.000
 EDZ  H13  NAM  CAO  118.92  3.000
 EDZ  CAR  NAM  CAO  123.03  3.000
 EDZ  H14  OAB  CAH  108.19  3.000
 EDZ  NAK  SAN  CAQ   91.86  3.000
 EDZ  H9   CAI  H8   106.99  3.000
 EDZ  H9   CAI  CAP  109.18  3.000
 EDZ  H8   CAI  CAP  110.53  3.000
 EDZ  H9   CAI  CAH  108.85  3.000
 EDZ  H8   CAI  CAH  109.46  3.000
 EDZ  CAP  CAI  CAH  111.69  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
 EDZ  CONST_01  CAR  CAF  CAD  CAC     0.00   0.0  0
 EDZ  CONST_02  CAR  CAP  CAE  CAC     0.00   0.0  0
 EDZ  CONST_03  CAP  CAE  CAC  CAD     0.00   0.0  0
 EDZ  CONST_04  CAP  CAR  CAF  CAD     0.00   0.0  0
 EDZ  CONST_05  CAF  CAD  CAC  CAE     0.00   0.0  0
 EDZ  CONST_06  CAF  CAR  CAP  CAE     0.00   0.0  0
 EDZ  CONST_07  NAK  SAN  CAQ  CAG     0.00   0.0  0
 EDZ  CONST_08  SAN  NAK  NAJ  CAG     0.00   0.0  0
 EDZ  CONST_09  NAK  NAJ  CAG  CAQ     0.00   0.0  0
 EDZ  CONST_10  NAJ  NAK  SAN  CAQ     0.00   0.0  0
 EDZ  CONST_11  SAN  CAQ  CAG  NAJ     0.00   0.0  0
 EDZ  CONST_12  CAI  CAP  CAE  CAC   180.00   0.0  0
 EDZ  CONST_13  NAM  CAR  CAF  CAD   180.00   0.0  0
 EDZ  CONST_14  NAM  CAR  CAP  CAE   180.00   0.0  0
 EDZ  CONST_15  CAI  CAP  CAR  CAF   180.00   0.0  0
 EDZ  CONST_16  NAL  CAQ  CAG  NAJ   180.00   0.0  0
 EDZ  CONST_17  NAL  CAQ  SAN  NAK   180.00   0.0  0
 EDZ  CONST_18  H4   CAF  CAD  CAC   180.00   0.0  0
 EDZ  CONST_19  H3   CAE  CAC  CAD   180.00   0.0  0
 EDZ  CONST_20  H2   CAD  CAC  CAE   180.00   0.0  0
 EDZ  CONST_21  H1   CAC  CAD  CAF   180.00   0.0  0
 EDZ  CONST_22  H5   CAG  NAJ  NAK   180.00   0.0  0
 EDZ  CONST_24  CAO  NAL  CAQ  CAG   180.00   0.0  0
 EDZ  CONST_25  SAN  CAQ  NAL  CAO     0.00   0.0  0
 EDZ  CONST_28  H12  NAL  CAQ  CAG     0.00   0.0  0
 EDZ  CONST_29  OAA  CAO  NAL  CAQ     0.00   0.0  0
 EDZ  CONST_30  OAA  CAO  NAM  CAR     0.00   0.0  0
 EDZ  CONST_31  NAM  CAO  NAL  CAQ   180.00   0.0  0
 EDZ  CONST_32  NAL  CAO  NAM  CAR   180.00   0.0  0
 EDZ  Var_01    CAH  CAI  CAP  CAE   -92.06  30.0  2
 EDZ  Var_02    OAB  CAH  CAI  CAP  -179.98  30.0  1

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
 EDZ  plan-1  CAG  0.020
 EDZ  plan-1  CAQ  0.020
 EDZ  plan-1  NAJ  0.020
 EDZ  plan-1  NAK  0.020
 EDZ  plan-1  NAL  0.020
 EDZ  plan-1  SAN  0.020
 EDZ  plan-1  H5   0.020
 EDZ  plan-2  CAC  0.020
 EDZ  plan-2  CAD  0.020
 EDZ  plan-2  CAE  0.020
 EDZ  plan-2  CAF  0.020
 EDZ  plan-2  CAP  0.020
 EDZ  plan-2  CAR  0.020
 EDZ  plan-2  NAM  0.020
 EDZ  plan-2  H1   0.020
 EDZ  plan-2  H2   0.020
 EDZ  plan-2  H3   0.020
 EDZ  plan-2  H4   0.020
 EDZ  plan-2  CAI  0.020
 EDZ  plan-3  CAO  0.020
 EDZ  plan-3  CAQ  0.020
 EDZ  plan-3  CAR  0.020
 EDZ  plan-3  NAL  0.020
 EDZ  plan-3  NAM  0.020
 EDZ  plan-3  OAA  0.020
 EDZ  plan-3  H12  0.020
 EDZ  plan-3  H13  0.020

