# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:30:14 2021
#   Inital geometry file: a 136 line input string
#   Ligand name: (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)O[C@@H]1CC(=C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)C(C)(C)O)C(O)=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
 1SO  1SO  '(3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid'  ligand  58  28  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1SO
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
 1SO  CAD  C  CH3   0  -0.672  -12.9337  -23.0100  11.4622
 1SO  CBB  C  CT    0   0.141  -13.7475  -22.0351  12.3105
 1SO  CAE  C  CH3   0  -0.650  -13.4778  -20.5988  11.8733
 1SO  OAI  O  OH1   0  -0.661  -13.3780  -22.1179  13.6742
 1SO  CAV  C  CR5   0   0.132  -15.2168  -22.3367  12.1860
 1SO  CAK  C  CR15  0  -0.073  -16.1509  -22.4650  13.1818
 1SO  NAO  N  N     0  -0.308  -15.8459  -22.5229  11.0057
 1SO  NAP  N  N     0  -0.097  -17.0952  -22.7590  11.2183
 1SO  NBA  N  NR5   0  -0.270  -17.2959  -22.7197  12.5232
 1SO  CAX  C  CH1   0  -0.121  -18.5882  -23.0763  13.0744
 1SO  CAZ  C  CH1   0  -0.106  -18.7305  -24.6045  13.1277
 1SO  NAQ  N  NH1   0  -0.618  -17.7678  -25.1607  14.0380
 1SO  CAS  C  C     0   0.509  -16.6864  -25.9203  13.7469
 1SO  OAF  O  O     0  -0.491  -15.9300  -26.2958  14.6299
 1SO  CAC  C  CH3   0  -0.812  -16.4611  -26.2848  12.3008
 1SO  CAJ  C  C1    0  -0.187  -19.6903  -22.4227  12.3063
 1SO  CAU  C  C     0  -0.085  -20.8477  -23.0294  12.0472
 1SO  CAT  C  C     0   0.535  -21.8638  -22.2582  11.2790
 1SO  OAH  O  O     0  -0.436  -21.7364  -21.1081  10.9330
 1SO  OAG  O  OH1   0  -0.590  -22.9365  -22.9850  11.0028
 1SO  CAN  C  CH2   0  -0.514  -21.1436  -24.4408  12.4667
 1SO  CAY  C  CH1   0   0.083  -20.1685  -24.9542  13.5208
 1SO  OAR  O  O2    0  -0.502  -20.3050  -26.3426  13.6418
 1SO  CAW  C  CH1   0   0.044  -20.6143  -26.8335  14.9402
 1SO  CAM  C  CH2   0  -0.454  -20.3015  -28.3217  14.9545
 1SO  CAB  C  CH3   0  -0.663  -18.8409  -28.6477  14.6773
 1SO  CAL  C  CH2   0  -0.452  -22.0605  -26.5237  15.3284
 1SO  CAA  C  CH3   0  -0.678  -23.1181  -27.1533  14.4314
 1SO  H1   H  HCH3  0   0.232  -13.1216  -24.0451  11.7564
 1SO  H2   H  HCH3  0   0.237  -13.1857  -22.9174  10.4065
 1SO  H3   H  HCH3  0   0.241  -11.8675  -22.8089  11.5757
 1SO  H4   H  HCH3  0   0.237  -12.4133  -20.3695  11.9452
 1SO  H5   H  HCH3  0   0.233  -13.7859  -20.4537  10.8386
 1SO  H6   H  HCH3  0   0.238  -14.0284  -19.8887  12.4919
 1SO  H7   H  HOH1  0   0.446  -13.3562  -23.0455  13.9343
 1SO  H8   H  HCR5  0   0.314  -16.0982  -22.3928  14.2541
 1SO  H9   H  HCH1  0   0.316  -18.5999  -22.6819  14.0957
 1SO  H10  H  HCH1  0   0.293  -18.5454  -24.9963  12.1264
 1SO  H11  H  HNH1  0   0.391  -17.8832  -24.9365  15.0175
 1SO  H12  H  HCH3  0   0.274  -15.5620  -26.8900  12.2214
 1SO  H13  H  HCH3  0   0.269  -17.2979  -26.8584  11.8987
 1SO  H14  H  HCH3  0   0.257  -16.3408  -25.4037  11.6696
 1SO  H15  H  H     0   0.290  -19.5236  -21.4001  11.9898
 1SO  H17  H  HOH1  0   0.488  -23.5727  -22.4605  10.4935
 1SO  H18  H  HCH2  0   0.270  -22.1584  -24.5157  12.8633
 1SO  H19  H  HCH1  0   0.235  -20.3930  -24.4519  14.4731
 1SO  H20  H  HCH1  0   0.210  -19.9595  -26.3456  15.6782
 1SO  H21  H  HCH2  0   0.226  -20.9363  -28.8426  14.2326
 1SO  H22  H  HCH2  0   0.224  -20.5831  -28.7062  15.9389
 1SO  H23  H  HCH3  0   0.228  -18.6599  -29.7186  14.7750
 1SO  H24  H  HCH3  0   0.222  -18.5518  -28.3569  13.6681
 1SO  H25  H  HCH3  0   0.217  -18.1757  -28.1361  15.3748
 1SO  H26  H  HCH2  0   0.228  -22.2018  -25.4383  15.3495
 1SO  H27  H  HCH2  0   0.231  -22.2052  -26.8543  16.3607
 1SO  H28  H  HCH3  0   0.232  -24.1140  -26.8203  14.7238
 1SO  H29  H  HCH3  0   0.226  -22.9769  -26.8780  13.3856
 1SO  H30  H  HCH3  0   0.226  -23.1086  -28.2419  14.4912
 1SO  H16  H  HCH2  0   0.267  -21.1069  -25.0992  11.5923

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
 1SO  OAH  CAT  double    1.208  0.020  1.208
 1SO  NAO  NAP  aromatic  1.289  0.020  1.289
 1SO  NAO  CAV  aromatic  1.350  0.020  1.350
 1SO  CAT  OAG  single    1.325  0.020  1.325
 1SO  CAT  CAU  single    1.489  0.020  1.489
 1SO  CAE  CBB  single    1.525  0.020  1.525
 1SO  NAP  NBA  aromatic  1.321  0.020  1.321
 1SO  CAU  CAJ  double    1.332  0.020  1.332
 1SO  CAU  CAN  single    1.502  0.020  1.502
 1SO  CAJ  CAX  single    1.494  0.020  1.494
 1SO  CAV  CBB  single    1.505  0.020  1.505
 1SO  CAV  CAK  aromatic  1.371  0.020  1.371
 1SO  CBB  CAD  single    1.527  0.020  1.527
 1SO  CBB  OAI  single    1.415  0.020  1.415
 1SO  NBA  CAX  single    1.449  0.020  1.449
 1SO  NBA  CAK  aromatic  1.345  0.020  1.345
 1SO  CAN  CAY  single    1.525  0.020  1.525
 1SO  CAC  CAS  single    1.508  0.020  1.508
 1SO  CAX  CAZ  single    1.536  0.020  1.536
 1SO  CAZ  CAY  single    1.531  0.020  1.531
 1SO  CAZ  NAQ  single    1.437  0.020  1.437
 1SO  OAR  CAY  single    1.400  0.020  1.400
 1SO  OAR  CAW  single    1.422  0.020  1.422
 1SO  CAB  CAM  single    1.522  0.020  1.522
 1SO  CAS  NAQ  single    1.353  0.020  1.353
 1SO  CAS  OAF  double    1.222  0.020  1.222
 1SO  CAM  CAW  single    1.521  0.020  1.521
 1SO  CAA  CAL  single    1.523  0.020  1.523
 1SO  CAW  CAL  single    1.529  0.020  1.529
 1SO  CAD  H1   single    0.970  0.020  1.090
 1SO  CAD  H2   single    0.970  0.020  1.090
 1SO  CAD  H3   single    0.970  0.020  1.090
 1SO  CAE  H4   single    0.970  0.020  1.090
 1SO  CAE  H5   single    0.970  0.020  1.090
 1SO  CAE  H6   single    0.970  0.020  1.090
 1SO  OAI  H7   single    0.850  0.020  0.980
 1SO  CAK  H8   single    0.930  0.020  1.080
 1SO  CAX  H9   single    0.970  0.020  1.090
 1SO  CAZ  H10  single    0.970  0.020  1.090
 1SO  NAQ  H11  single    0.860  0.020  1.020
 1SO  CAC  H12  single    0.970  0.020  1.090
 1SO  CAC  H13  single    0.970  0.020  1.090
 1SO  CAC  H14  single    0.970  0.020  1.090
 1SO  CAJ  H15  single    0.930  0.020  1.080
 1SO  OAG  H17  single    0.850  0.020  0.980
 1SO  CAN  H18  single    0.970  0.020  1.090
 1SO  CAY  H19  single    0.970  0.020  1.090
 1SO  CAW  H20  single    0.970  0.020  1.090
 1SO  CAM  H21  single    0.970  0.020  1.090
 1SO  CAM  H22  single    0.970  0.020  1.090
 1SO  CAB  H23  single    0.970  0.020  1.090
 1SO  CAB  H24  single    0.970  0.020  1.090
 1SO  CAB  H25  single    0.970  0.020  1.090
 1SO  CAL  H26  single    0.970  0.020  1.090
 1SO  CAL  H27  single    0.970  0.020  1.090
 1SO  CAA  H28  single    0.970  0.020  1.090
 1SO  CAA  H29  single    0.970  0.020  1.090
 1SO  CAA  H30  single    0.970  0.020  1.090
 1SO  CAN  H16  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
 1SO  H3   CAD  H2   108.13  3.000
 1SO  H3   CAD  H1   108.34  3.000
 1SO  H2   CAD  H1   107.57  3.000
 1SO  H3   CAD  CBB  110.21  3.000
 1SO  H2   CAD  CBB  111.15  3.000
 1SO  H1   CAD  CBB  111.32  3.000
 1SO  CAV  CBB  OAI  108.83  3.000
 1SO  OAI  CBB  CAE  106.56  3.000
 1SO  CAV  CBB  CAE  109.72  3.000
 1SO  OAI  CBB  CAD  111.03  3.000
 1SO  CAV  CBB  CAD  110.26  3.000
 1SO  CAE  CBB  CAD  110.34  3.000
 1SO  H6   CAE  H5   108.01  3.000
 1SO  H6   CAE  H4   108.56  3.000
 1SO  H5   CAE  H4   108.09  3.000
 1SO  H6   CAE  CBB  111.17  3.000
 1SO  H5   CAE  CBB  110.34  3.000
 1SO  H4   CAE  CBB  110.57  3.000
 1SO  H7   OAI  CBB  108.80  3.000
 1SO  NAO  CAV  CAK  107.73  3.000
 1SO  CAK  CAV  CBB  128.58  3.000
 1SO  NAO  CAV  CBB  123.69  3.000
 1SO  H8   CAK  NBA  122.84  3.000
 1SO  H8   CAK  CAV  133.15  3.000
 1SO  NBA  CAK  CAV  104.01  3.000
 1SO  NAP  NAO  CAV  109.42  3.000
 1SO  NBA  NAP  NAO  107.74  3.000
 1SO  CAX  NBA  NAP  120.26  3.000
 1SO  CAX  NBA  CAK  128.26  3.000
 1SO  NAP  NBA  CAK  111.10  3.000
 1SO  H9   CAX  CAJ  108.31  3.000
 1SO  H9   CAX  CAZ  108.97  3.000
 1SO  CAJ  CAX  CAZ  112.63  3.000
 1SO  H9   CAX  NBA  106.00  3.000
 1SO  CAZ  CAX  NBA  109.92  3.000
 1SO  CAJ  CAX  NBA  110.77  3.000
 1SO  H10  CAZ  CAY  108.24  3.000
 1SO  H10  CAZ  NAQ  109.19  3.000
 1SO  CAY  CAZ  NAQ  112.22  3.000
 1SO  H10  CAZ  CAX  108.04  3.000
 1SO  NAQ  CAZ  CAX  110.19  3.000
 1SO  CAY  CAZ  CAX  108.86  3.000
 1SO  H11  NAQ  CAS  115.08  3.000
 1SO  H11  NAQ  CAZ  116.82  3.000
 1SO  CAS  NAQ  CAZ  128.06  3.000
 1SO  CAC  CAS  OAF  121.74  3.000
 1SO  OAF  CAS  NAQ  120.78  3.000
 1SO  CAC  CAS  NAQ  117.47  3.000
 1SO  H14  CAC  H13  107.22  3.000
 1SO  H14  CAC  H12  108.45  3.000
 1SO  H13  CAC  H12  108.35  3.000
 1SO  H14  CAC  CAS  112.09  3.000
 1SO  H13  CAC  CAS  111.45  3.000
 1SO  H12  CAC  CAS  109.16  3.000
 1SO  H15  CAJ  CAU  120.44  3.000
 1SO  H15  CAJ  CAX  116.72  3.000
 1SO  CAU  CAJ  CAX  122.80  3.000
 1SO  CAN  CAU  CAT  119.76  3.000
 1SO  CAN  CAU  CAJ  123.01  3.000
 1SO  CAT  CAU  CAJ  117.21  3.000
 1SO  OAG  CAT  OAH  123.23  3.000
 1SO  OAG  CAT  CAU  112.08  3.000
 1SO  OAH  CAT  CAU  124.69  3.000
 1SO  H17  OAG  CAT  110.14  3.000
 1SO  H16  CAN  H18  106.25  3.000
 1SO  H16  CAN  CAY  109.15  3.000
 1SO  H18  CAN  CAY  108.66  3.000
 1SO  H16  CAN  CAU  109.60  3.000
 1SO  H18  CAN  CAU  110.42  3.000
 1SO  CAY  CAN  CAU  112.55  3.000
 1SO  H19  CAY  OAR  110.98  3.000
 1SO  H19  CAY  CAN  108.32  3.000
 1SO  OAR  CAY  CAN  109.34  3.000
 1SO  H19  CAY  CAZ  108.04  3.000
 1SO  OAR  CAY  CAZ  109.89  3.000
 1SO  CAN  CAY  CAZ  110.25  3.000
 1SO  CAW  OAR  CAY  116.25  3.000
 1SO  H20  CAW  CAL  107.61  3.000
 1SO  H20  CAW  CAM  107.77  3.000
 1SO  CAL  CAW  CAM  112.97  3.000
 1SO  H20  CAW  OAR  109.26  3.000
 1SO  CAL  CAW  OAR  111.56  3.000
 1SO  CAM  CAW  OAR  107.56  3.000
 1SO  H22  CAM  H21  106.11  3.000
 1SO  H22  CAM  CAB  109.62  3.000
 1SO  H21  CAM  CAB  109.56  3.000
 1SO  H22  CAM  CAW  107.43  3.000
 1SO  H21  CAM  CAW  109.91  3.000
 1SO  CAB  CAM  CAW  113.90  3.000
 1SO  H25  CAB  H24  107.77  3.000
 1SO  H25  CAB  H23  107.57  3.000
 1SO  H24  CAB  H23  107.52  3.000
 1SO  H25  CAB  CAM  111.60  3.000
 1SO  H24  CAB  CAM  111.49  3.000
 1SO  H23  CAB  CAM  110.69  3.000
 1SO  H27  CAL  H26  105.33  3.000
 1SO  H27  CAL  CAA  109.82  3.000
 1SO  H26  CAL  CAA  109.37  3.000
 1SO  H27  CAL  CAW  107.67  3.000
 1SO  H26  CAL  CAW  109.13  3.000
 1SO  CAA  CAL  CAW  115.06  3.000
 1SO  H30  CAA  H29  107.66  3.000
 1SO  H30  CAA  H28  107.35  3.000
 1SO  H29  CAA  H28  107.36  3.000
 1SO  H30  CAA  CAL  111.99  3.000
 1SO  H29  CAA  CAL  111.75  3.000
 1SO  H28  CAA  CAL  110.50  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
 1SO  CONST_01  NBA  NAP  NAO  CAV     0.00   0.0  0
 1SO  CONST_02  NAP  NBA  CAK  CAV     0.00   0.0  0
 1SO  CONST_03  NAP  NAO  CAV  CAK     0.00   0.0  0
 1SO  CONST_04  NAO  NAP  NBA  CAK     0.00   0.0  0
 1SO  CONST_05  NBA  CAK  CAV  NAO     0.00   0.0  0
 1SO  CONST_06  CAX  NBA  CAK  CAV   180.00   0.0  0
 1SO  CONST_07  CAX  NBA  NAP  NAO   180.00   0.0  0
 1SO  CONST_08  NAP  NAO  CAV  CBB   180.00   0.0  0
 1SO  CONST_09  NBA  CAK  CAV  CBB   180.00   0.0  0
 1SO  CONST_10  H8   CAK  CAV  NAO   180.00   0.0  0
 1SO  CONST_11  CAC  CAS  NAQ  CAZ     0.00   0.0  0
 1SO  CONST_12  OAF  CAS  NAQ  CAZ   180.00   0.0  0
 1SO  CONST_13  H17  OAG  CAT  CAU   180.00   0.0  0
 1SO  CONST_14  H11  NAQ  CAS  OAF     0.00   0.0  0
 1SO  Var_01    CAN  CAU  CAJ  CAX    -1.80  30.0  1
 1SO  Var_02    CAY  CAN  CAU  CAJ    15.70  30.0  1
 1SO  Var_03    NAO  CAV  CBB  CAD   -48.48  30.0  2
 1SO  Var_04    OAH  CAT  CAU  CAJ    -3.69  30.0  3
 1SO  Var_05    CAM  CAW  OAR  CAY  -162.97  30.0  3
 1SO  Var_06    H4   CAE  CBB  CAV  -179.22  30.0  3
 1SO  Var_07    H1   CAD  CBB  CAV   -58.13  30.0  3
 1SO  Var_08    CAB  CAM  CAW  OAR    60.95  30.0  2
 1SO  Var_09    CAA  CAL  CAW  OAR    61.68  30.0  3
 1SO  Var_10    H12  CAC  CAS  NAQ   179.91  30.0  3
 1SO  Var_11    H23  CAB  CAM  CAW   175.67  30.0  3
 1SO  Var_12    H28  CAA  CAL  CAW  -175.39  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1SO  chir_01  CAX  CAJ  NBA  CAZ  positiv
 1SO  chir_02  CAZ  NAQ  CAY  CAX  negativ
 1SO  chir_03  CAY  OAR  CAN  CAZ  positiv

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
 1SO  plan-1  CBB  0.020
 1SO  plan-1  CAV  0.020
 1SO  plan-1  CAK  0.020
 1SO  plan-1  NAO  0.020
 1SO  plan-1  NAP  0.020
 1SO  plan-1  NBA  0.020
 1SO  plan-1  CAX  0.020
 1SO  plan-1  H8   0.020
 1SO  plan-2  CAZ  0.020
 1SO  plan-2  NAQ  0.020
 1SO  plan-2  CAS  0.020
 1SO  plan-2  OAF  0.020
 1SO  plan-2  CAC  0.020
 1SO  plan-2  H11  0.020
 1SO  plan-3  CAU  0.020
 1SO  plan-3  CAT  0.020
 1SO  plan-3  OAH  0.020
 1SO  plan-3  OAG  0.020
 1SO  plan-3  H17  0.020

