# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:03:50 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O
#
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
 0BC  0BC  ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide  ligand  49  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0BC
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
 0BC  CAA  C  CH3   0  -0.682   3.0089   3.5123   2.8546
 0BC  CAB  C  CH3   0  -0.801   7.0986  -2.7337  -1.4661
 0BC  CAE  C  CR16  0  -0.283   5.8120  -0.6117   0.1116
 0BC  CAF  C  CR16  0  -0.370   5.2460   0.4132   0.8523
 0BC  CAG  C  CR15  0  -0.222  -6.2093  -1.6064   1.4178
 0BC  CAH  C  CR15  0  -0.577  -3.9803  -2.5047   1.4959
 0BC  CAI  C  CR16  0  -0.368  -1.6933  -0.9560   0.3305
 0BC  CAJ  C  CR16  0  -0.358  -0.9495   1.0110  -0.8378
 0BC  CAK  C  CR16  0  -0.339  -3.2819   0.7182  -0.3163
 0BC  CAL  C  CR16  0  -0.306   3.6668  -1.1334  -0.8296
 0BC  CAM  C  CH2   0  -0.194   3.9783   2.5227   2.2576
 0BC  CAW  C  C     0   0.536   0.7193  -0.7610  -0.1539
 0BC  CAX  C  CR6   0  -0.050   5.0367  -1.3949  -0.7372
 0BC  CAY  C  CR6   0   0.007  -0.6656  -0.2009  -0.2202
 0BC  CAZ  C  CR6   0   0.119  -3.0083  -0.5015   0.2984
 0BC  CBA  C  CR6   0   0.096  -2.2621   1.4692  -0.8887
 0BC  CBB  C  CR5   0   0.363  -4.0993  -1.2860   0.8908
 0BC  CBC  C  CR6   0   0.289   3.0826  -0.1302  -0.0837
 0BC  CBD  C  CR6   0   0.361   3.8799   0.6601   0.7691
 0BC  CBE  C  CR5   0   0.374  -2.5724   2.7333  -1.5496
 0BC  NAN  N  N     0  -0.383  -5.3767  -0.7949   0.8580
 0BC  NAO  N  NR15  0  -0.223  -2.4200   4.4893  -2.5651
 0BC  NAP  N  N     0  -0.265  -1.6777   3.5094  -2.1324
 0BC  NAQ  N  N     0  -0.338  -3.8072   3.2593  -1.6466
 0BC  NAS  N  N     0  -0.052  -3.6828   4.3697  -2.2934
 0BC  OAC  O  O     0  -0.404   4.9112  -3.1610  -2.2813
 0BC  OAD  O  O     0  -0.455   0.9145  -1.9610  -0.0924
 0BC  OAT  O  O2    0  -0.463   3.2362   1.6168   1.4420
 0BC  SAU  S  S2    0   0.248  -5.5055  -3.0455   2.0360
 0BC  H1   H  HCH3  0   0.242   3.5579   4.2206   3.4741
 0BC  H2   H  HCH3  0   0.238   2.4865   4.0765   2.0824
 0BC  H3   H  HCH3  0   0.238   2.2713   3.0168   3.4857
 0BC  H4   H  HCH3  0   0.268   7.6572  -1.8541  -1.7905
 0BC  H5   H  HCH3  0   0.266   7.4015  -2.9452  -0.4397
 0BC  H6   H  HCH3  0   0.270   7.3795  -3.5757  -2.0942
 0BC  H7   H  HCR6  0   0.269   6.8748  -0.7850   0.2123
 0BC  H8   H  HCR6  0   0.294   5.8794   1.0009   1.5012
 0BC  H10  H  HCR5  0   0.312  -3.0943  -3.1005   1.6471
 0BC  H11  H  HCR6  0   0.263  -1.4510  -1.9024   0.7952
 0BC  H12  H  HCR6  0   0.274  -0.1680   1.5923  -1.3106
 0BC  H13  H  HCR6  0   0.267  -4.3010   1.0777  -0.3543
 0BC  H14  H  HCR6  0   0.274   3.0605  -1.7161  -1.5074
 0BC  H15  H  HCH2  0   0.235   4.7320   3.0324   1.6499
 0BC  H16  H  HCH2  0   0.235   4.4984   1.9714   3.0463
 0BC  H17  H  HNR5  0   0.460  -2.0484   5.2811  -3.0746
 0BC  NAR  N  NH1   0  -0.753   1.7126   0.1622  -0.1567
 0BC  CAV  C  C     0   0.364   5.6165  -2.4877  -1.5555
 0BC  H9   H  HCR5  0   0.305  -7.2705  -1.4207   1.5057
 0BC  H18  H  HNH1  0   0.415   1.4552   1.1266  -0.0124

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
 0BC  CAG  SAU  aromatic  1.717  0.020  1.717
 0BC  CAG  NAN  aromatic  1.290  0.020  1.290
 0BC  SAU  CAH  aromatic  1.706  0.020  1.706
 0BC  NAN  CBB  aromatic  1.369  0.020  1.369
 0BC  CBB  CAH  aromatic  1.366  0.020  1.366
 0BC  CBB  CAZ  single    1.469  0.020  1.469
 0BC  NAQ  NAS  aromatic  1.291  0.020  1.291
 0BC  NAQ  CBE  aromatic  1.346  0.020  1.346
 0BC  NAS  NAO  aromatic  1.297  0.020  1.297
 0BC  CAK  CAZ  aromatic  1.393  0.020  1.393
 0BC  CAK  CBA  aromatic  1.390  0.020  1.390
 0BC  CAZ  CAI  aromatic  1.392  0.020  1.392
 0BC  CBE  CBA  single    1.460  0.020  1.460
 0BC  CBE  NAP  aromatic  1.320  0.020  1.320
 0BC  CBA  CAJ  aromatic  1.391  0.020  1.391
 0BC  NAO  NAP  aromatic  1.303  0.020  1.303
 0BC  CAI  CAY  aromatic  1.389  0.020  1.389
 0BC  CAJ  CAY  aromatic  1.390  0.020  1.390
 0BC  CAY  CAW  single    1.495  0.020  1.495
 0BC  CAW  OAD  double    1.217  0.020  1.217
 0BC  CAW  NAR  single    1.356  0.020  1.356
 0BC  NAR  CBC  single    1.403  0.020  1.403
 0BC  CAA  CAM  single    1.508  0.020  1.508
 0BC  OAT  CBD  single    1.335  0.020  1.335
 0BC  OAT  CAM  single    1.427  0.020  1.427
 0BC  CBC  CAL  aromatic  1.380  0.020  1.380
 0BC  CBC  CBD  aromatic  1.410  0.020  1.410
 0BC  CAL  CAX  aromatic  1.398  0.020  1.398
 0BC  CBD  CAF  aromatic  1.391  0.020  1.391
 0BC  CAB  CAV  single    1.505  0.020  1.505
 0BC  CAF  CAE  aromatic  1.385  0.020  1.385
 0BC  CAX  CAE  aromatic  1.391  0.020  1.391
 0BC  CAX  CAV  single    1.483  0.020  1.483
 0BC  CAV  OAC  double    1.216  0.020  1.216
 0BC  CAA  H1   single    0.970  0.020  1.090
 0BC  CAA  H2   single    0.970  0.020  1.090
 0BC  CAA  H3   single    0.970  0.020  1.090
 0BC  CAB  H4   single    0.970  0.020  1.090
 0BC  CAB  H5   single    0.970  0.020  1.090
 0BC  CAB  H6   single    0.970  0.020  1.090
 0BC  CAE  H7   single    0.930  0.020  1.080
 0BC  CAF  H8   single    0.930  0.020  1.080
 0BC  CAG  H9   single    0.930  0.020  1.080
 0BC  CAH  H10  single    0.930  0.020  1.080
 0BC  CAI  H11  single    0.930  0.020  1.080
 0BC  CAJ  H12  single    0.930  0.020  1.080
 0BC  CAK  H13  single    0.930  0.020  1.080
 0BC  CAL  H14  single    0.930  0.020  1.080
 0BC  CAM  H15  single    0.970  0.020  1.090
 0BC  CAM  H16  single    0.970  0.020  1.090
 0BC  NAO  H17  single    0.860  0.020  1.020
 0BC  NAR  H18  single    0.860  0.020  1.020

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
 0BC  H3   CAA  H2   108.74  3.000
 0BC  H3   CAA  H1   107.90  3.000
 0BC  H2   CAA  H1   107.93  3.000
 0BC  H3   CAA  CAM  111.46  3.000
 0BC  H2   CAA  CAM  111.55  3.000
 0BC  H1   CAA  CAM  109.13  3.000
 0BC  H6   CAB  H5   108.76  3.000
 0BC  H6   CAB  H4   108.67  3.000
 0BC  H5   CAB  H4   107.09  3.000
 0BC  H6   CAB  CAV  110.28  3.000
 0BC  H5   CAB  CAV  111.17  3.000
 0BC  H4   CAB  CAV  110.77  3.000
 0BC  H7   CAE  CAX  120.95  3.000
 0BC  H7   CAE  CAF  118.05  3.000
 0BC  CAX  CAE  CAF  121.00  3.000
 0BC  H8   CAF  CBD  121.00  3.000
 0BC  H8   CAF  CAE  118.95  3.000
 0BC  CBD  CAF  CAE  120.05  3.000
 0BC  H9   CAG  SAU  121.14  3.000
 0BC  H9   CAG  NAN  124.10  3.000
 0BC  SAU  CAG  NAN  114.76  3.000
 0BC  H10  CAH  SAU  121.00  3.000
 0BC  H10  CAH  CBB  128.80  3.000
 0BC  SAU  CAH  CBB  110.20  3.000
 0BC  H11  CAI  CAZ  120.48  3.000
 0BC  H11  CAI  CAY  118.69  3.000
 0BC  CAZ  CAI  CAY  120.83  3.000
 0BC  H12  CAJ  CBA  119.22  3.000
 0BC  H12  CAJ  CAY  120.99  3.000
 0BC  CBA  CAJ  CAY  119.76  3.000
 0BC  H13  CAK  CBA  119.83  3.000
 0BC  H13  CAK  CAZ  119.45  3.000
 0BC  CBA  CAK  CAZ  120.72  3.000
 0BC  H14  CAL  CBC  119.59  3.000
 0BC  H14  CAL  CAX  119.39  3.000
 0BC  CBC  CAL  CAX  121.01  3.000
 0BC  H16  CAM  H15  107.92  3.000
 0BC  H16  CAM  OAT  109.84  3.000
 0BC  H15  CAM  OAT  109.67  3.000
 0BC  H16  CAM  CAA  110.54  3.000
 0BC  H15  CAM  CAA  110.91  3.000
 0BC  OAT  CAM  CAA  107.97  3.000
 0BC  OAD  CAW  NAR  123.62  3.000
 0BC  NAR  CAW  CAY  115.05  3.000
 0BC  OAD  CAW  CAY  121.33  3.000
 0BC  CAV  CAX  CAL  118.98  3.000
 0BC  CAV  CAX  CAE  122.25  3.000
 0BC  CAL  CAX  CAE  118.77  3.000
 0BC  CAW  CAY  CAJ  122.39  3.000
 0BC  CAW  CAY  CAI  117.65  3.000
 0BC  CAJ  CAY  CAI  119.94  3.000
 0BC  CBB  CAZ  CAK  119.99  3.000
 0BC  CAK  CAZ  CAI  118.79  3.000
 0BC  CBB  CAZ  CAI  121.21  3.000
 0BC  CBE  CBA  CAK  119.89  3.000
 0BC  CBE  CBA  CAJ  120.16  3.000
 0BC  CAK  CBA  CAJ  119.95  3.000
 0BC  NAN  CBB  CAZ  119.46  3.000
 0BC  CAZ  CBB  CAH  126.21  3.000
 0BC  NAN  CBB  CAH  114.33  3.000
 0BC  NAR  CBC  CBD  117.84  3.000
 0BC  CBD  CBC  CAL  119.68  3.000
 0BC  NAR  CBC  CAL  122.47  3.000
 0BC  OAT  CBD  CBC  115.71  3.000
 0BC  CBC  CBD  CAF  119.48  3.000
 0BC  OAT  CBD  CAF  124.80  3.000
 0BC  NAQ  CBE  NAP  111.12  3.000
 0BC  NAP  CBE  CBA  124.39  3.000
 0BC  NAQ  CBE  CBA  124.48  3.000
 0BC  CBB  NAN  CAG  111.47  3.000
 0BC  H17  NAO  NAS  122.34  3.000
 0BC  H17  NAO  NAP  123.10  3.000
 0BC  NAS  NAO  NAP  114.55  3.000
 0BC  NAO  NAP  CBE  101.69  3.000
 0BC  NAS  NAQ  CBE  106.49  3.000
 0BC  NAQ  NAS  NAO  106.14  3.000
 0BC  CBD  OAT  CAM  119.48  3.000
 0BC  CAH  SAU  CAG   89.24  3.000
 0BC  H18  NAR  CBC  116.17  3.000
 0BC  H18  NAR  CAW  117.63  3.000
 0BC  CBC  NAR  CAW  124.99  3.000
 0BC  OAC  CAV  CAX  120.71  3.000
 0BC  OAC  CAV  CAB  121.09  3.000
 0BC  CAX  CAV  CAB  118.20  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
 0BC  CONST_01  CBC  CBD  CAF  CAE     0.00   0.0  0
 0BC  CONST_02  CBC  CAL  CAX  CAE     0.00   0.0  0
 0BC  CONST_03  CAL  CBC  CBD  CAF     0.00   0.0  0
 0BC  CONST_04  CAL  CAX  CAE  CAF     0.00   0.0  0
 0BC  CONST_05  CBB  CAH  SAU  CAG     0.00   0.0  0
 0BC  CONST_06  CAH  CBB  NAN  CAG     0.00   0.0  0
 0BC  CONST_07  CAZ  CBB  NAN  CAG   180.00   0.0  0
 0BC  CONST_08  NAN  CAG  SAU  CAH     0.00   0.0  0
 0BC  CONST_09  CAK  CAZ  CBB  CAH   180.00   0.0  0
 0BC  CONST_10  CAI  CAZ  CBB  CAH     0.00   0.0  0
 0BC  CONST_11  NAN  CBB  CAZ  CAI   180.00   0.0  0
 0BC  CONST_12  CBA  CAK  CAZ  CAI     0.00   0.0  0
 0BC  CONST_13  CBA  CAJ  CAY  CAI     0.00   0.0  0
 0BC  CONST_14  CAZ  CAK  CBA  CAJ     0.00   0.0  0
 0BC  CONST_15  NAQ  CBE  CBA  CAJ   180.00   0.0  0
 0BC  CONST_16  NAP  CBE  CBA  CAJ     0.00   0.0  0
 0BC  CONST_17  CAZ  CAI  CAY  CAJ     0.00   0.0  0
 0BC  CONST_18  NAN  CBB  CAZ  CAK     0.00   0.0  0
 0BC  CONST_19  CAY  CAI  CAZ  CAK     0.00   0.0  0
 0BC  CONST_20  NAQ  CBE  CBA  CAK     0.00   0.0  0
 0BC  CONST_21  NAP  CBE  CBA  CAK   180.00   0.0  0
 0BC  CONST_22  CAY  CAJ  CBA  CAK     0.00   0.0  0
 0BC  CONST_23  CBD  CBC  CAL  CAX     0.00   0.0  0
 0BC  CONST_24  CBD  CAF  CAE  CAX     0.00   0.0  0
 0BC  CONST_25  CBB  CAZ  CAI  CAY   180.00   0.0  0
 0BC  CONST_26  CBE  CBA  CAJ  CAY   180.00   0.0  0
 0BC  CONST_27  SAU  CAH  CBB  CAZ   180.00   0.0  0
 0BC  CONST_28  CBE  CBA  CAK  CAZ   180.00   0.0  0
 0BC  CONST_29  CBB  CAZ  CAK  CBA   180.00   0.0  0
 0BC  CONST_30  NAS  NAQ  CBE  CBA   180.00   0.0  0
 0BC  CONST_31  NAO  NAP  CBE  CBA   180.00   0.0  0
 0BC  CONST_32  SAU  CAG  NAN  CBB     0.00   0.0  0
 0BC  CONST_33  NAO  NAS  NAQ  CBE     0.00   0.0  0
 0BC  CONST_34  NAS  NAO  NAP  CBE     0.00   0.0  0
 0BC  CONST_35  SAU  CAH  CBB  NAN     0.00   0.0  0
 0BC  CONST_36  NAQ  CBE  NAP  NAO     0.00   0.0  0
 0BC  CONST_37  NAS  NAQ  CBE  NAP     0.00   0.0  0
 0BC  CONST_38  NAQ  NAS  NAO  NAP     0.00   0.0  0
 0BC  CONST_39  OAT  CBD  CAF  CAE   180.00   0.0  0
 0BC  CONST_40  NAR  CBC  CBD  CAF   180.00   0.0  0
 0BC  CONST_41  CAV  CAX  CAE  CAF   180.00   0.0  0
 0BC  CONST_42  OAT  CBD  CBC  CAL   180.00   0.0  0
 0BC  CONST_43  CBC  CAL  CAX  CAV   180.00   0.0  0
 0BC  CONST_44  CAZ  CAI  CAY  CAW   180.00   0.0  0
 0BC  CONST_45  CBA  CAJ  CAY  CAW   180.00   0.0  0
 0BC  CONST_46  NAR  CBC  CAL  CAX   180.00   0.0  0
 0BC  CONST_47  H14  CAL  CAX  CAE   180.00   0.0  0
 0BC  CONST_48  H10  CAH  SAU  CAG   180.00   0.0  0
 0BC  CONST_49  H9   CAG  SAU  CAH   180.00   0.0  0
 0BC  CONST_50  H13  CAK  CAZ  CAI   180.00   0.0  0
 0BC  CONST_51  H12  CAJ  CAY  CAI   180.00   0.0  0
 0BC  CONST_52  H11  CAI  CAY  CAJ   180.00   0.0  0
 0BC  CONST_53  H7   CAE  CAX  CAL   180.00   0.0  0
 0BC  CONST_54  H8   CAF  CAE  CAX   180.00   0.0  0
 0BC  CONST_55  H17  NAO  NAP  CBE   180.00   0.0  0
 0BC  CONST_56  CBC  NAR  CAW  CAY   180.00   0.0  0
 0BC  CONST_60  OAD  CAW  NAR  CBC     0.00   0.0  0
 0BC  Var_01    CAL  CAX  CAV  CAB   178.63  30.0  2
 0BC  Var_02    OAD  CAW  CAY  CAI    26.27  30.0  2
 0BC  Var_03    CBC  CBD  OAT  CAM  -175.72  30.0  2
 0BC  Var_04    H4   CAB  CAV  CAX   -61.18  30.0  3
 0BC  Var_05    H15  CAM  OAT  CBD    57.22  30.0  3
 0BC  Var_06    H1   CAA  CAM  OAT  -179.43  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
 0BC  plan-1  CAG  0.020
 0BC  plan-1  CAH  0.020
 0BC  plan-1  CAZ  0.020
 0BC  plan-1  CBB  0.020
 0BC  plan-1  NAN  0.020
 0BC  plan-1  SAU  0.020
 0BC  plan-1  H10  0.020
 0BC  plan-1  H9   0.020
 0BC  plan-2  CBA  0.020
 0BC  plan-2  CBE  0.020
 0BC  plan-2  NAO  0.020
 0BC  plan-2  NAP  0.020
 0BC  plan-2  NAQ  0.020
 0BC  plan-2  NAS  0.020
 0BC  plan-2  H17  0.020
 0BC  plan-3  CAI  0.020
 0BC  plan-3  CAJ  0.020
 0BC  plan-3  CAK  0.020
 0BC  plan-3  CAW  0.020
 0BC  plan-3  CAY  0.020
 0BC  plan-3  CAZ  0.020
 0BC  plan-3  CBA  0.020
 0BC  plan-3  CBB  0.020
 0BC  plan-3  CBE  0.020
 0BC  plan-3  H11  0.020
 0BC  plan-3  H12  0.020
 0BC  plan-3  H13  0.020
 0BC  plan-4  CAE  0.020
 0BC  plan-4  CAF  0.020
 0BC  plan-4  CAL  0.020
 0BC  plan-4  CAX  0.020
 0BC  plan-4  CBC  0.020
 0BC  plan-4  CBD  0.020
 0BC  plan-4  OAT  0.020
 0BC  plan-4  H7   0.020
 0BC  plan-4  H8   0.020
 0BC  plan-4  H14  0.020
 0BC  plan-4  NAR  0.020
 0BC  plan-4  CAV  0.020
 0BC  plan-5  CAW  0.020
 0BC  plan-5  CAY  0.020
 0BC  plan-5  CBC  0.020
 0BC  plan-5  OAD  0.020
 0BC  plan-5  NAR  0.020
 0BC  plan-5  H18  0.020
 0BC  plan-6  CAB  0.020
 0BC  plan-6  CAX  0.020
 0BC  plan-6  OAC  0.020
 0BC  plan-6  CAV  0.020

