# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:15:34 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS
#
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
 35V  35V  4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol  ligand  51  26  .  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_35V
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
 35V  CAJ  C  CR16  0  -0.386  -5.5147  -0.6236   0.7229
 35V  CAU  C  CR6   0   0.307  -6.4407  -0.1876   1.6547
 35V  OAC  O  OH1   0  -0.636  -6.6339  -0.9122   2.7774
 35V  CAT  C  CR6   0   0.239  -7.1593   0.9908   1.4101
 35V  OAB  O  OH1   0  -0.646  -8.0484   1.3587   2.3632
 35V  CAF  C  CR16  0  -0.356  -6.9349   1.6933   0.2398
 35V  CAH  C  CR16  0  -0.348  -6.0020   1.2442  -0.6904
 35V  CAW  C  CR6   0   0.098  -5.2797   0.0846  -0.4552
 35V  CAZ  C  CH1   0  -0.043  -4.2089  -0.4138  -1.4023
 35V  OAD  O  OH1   0  -0.661  -4.4197  -0.0216  -2.7400
 35V  CAP  C  CH2   0  -0.283  -2.8285   0.0060  -0.9048
 35V  NAQ  N  NH1   0  -0.602  -1.7716  -0.6093  -1.6780
 35V  CAM  C  CH2   0  -0.244  -0.4526  -0.2793  -1.1766
 35V  CAO  C  CH2   0  -0.530   0.6429  -0.9411  -2.0090
 35V  CAV  C  CR6   0   0.120   1.9961  -0.7375  -1.3880
 35V  CAK  C  CR16  0  -0.435   2.4672  -1.6573  -0.4447
 35V  CAY  C  CR6   0   0.317   3.6792  -1.4739   0.1986
 35V  OAR  O  O2    0  -0.466   4.2005  -2.3129   1.1144
 35V  CAA  C  CH3   0  -0.437   3.4773  -3.4850   1.4293
 35V  CAG  C  CR16  0  -0.328   2.7710   0.3714  -1.6740
 35V  CAI  C  CR16  0  -0.367   3.9943   0.5730  -1.0336
 35V  CAX  C  CR6   0   0.299   4.4557  -0.3357  -0.0977
 35V  OAS  O  O2    0  -0.469   5.6196  -0.2324   0.5794
 35V  CAN  C  CH2   0  -0.162   6.4247   0.9066   0.3558
 35V  CAL  C  CH2   0  -0.578   7.6253   0.7803   1.2732
 35V  SAE  S  S2    0  -0.255   8.6793   2.2475   1.0272
 35V  H1   H  HCR6  0   0.256  -4.9695  -1.5394   0.9258
 35V  H2   H  HOH1  0   0.472  -7.2749  -0.4778   3.3520
 35V  H3   H  HOH1  0   0.481  -8.4466   2.2089   2.1477
 35V  H4   H  HCR6  0   0.272  -7.4934   2.6022   0.0450
 35V  H5   H  HCR6  0   0.239  -5.8637   1.8202  -1.5961
 35V  H6   H  HCH1  0   0.239  -4.2391  -1.5081  -1.4125
 35V  H7   H  HOH1  0   0.449  -4.2188   0.9162  -2.8315
 35V  H8   H  HCH2  0   0.199  -2.7747   1.1097  -0.8925
 35V  H9   H  HCH2  0   0.236  -2.7217  -0.3107   0.1363
 35V  H10  H  HNH1  0   0.340  -1.8453  -0.3065  -2.6421
 35V  H12  H  HCH2  0   0.196  -0.2687   0.8065  -1.1370
 35V  H13  H  HCH2  0   0.222  -0.3792  -0.6373  -0.1449
 35V  H14  H  HCH2  0   0.239   0.4248  -2.0088  -2.0918
 35V  H15  H  HCH2  0   0.242   0.6277  -0.5334  -3.0235
 35V  H16  H  HCR6  0   0.274   1.8585  -2.5258  -0.2238
 35V  H17  H  HCH3  0   0.228   3.3442  -4.1296   0.5563
 35V  H18  H  HCH3  0   0.259   4.0633  -4.0188   2.1734
 35V  H19  H  HCH3  0   0.227   2.4941  -3.2590   1.8509
 35V  H20  H  HCR6  0   0.245   2.4325   1.1000  -2.4008
 35V  H21  H  HCR6  0   0.280   4.5746   1.4516  -1.2837
 35V  H22  H  HCH2  0   0.234   6.7482   0.9567  -0.6902
 35V  H23  H  HCH2  0   0.234   5.8699   1.8249   0.5807
 35V  H24  H  HCH2  0   0.278   7.3020   0.7304   2.3125
 35V  H25  H  HCH2  0   0.280   8.1922  -0.1187   1.0344
 35V  H26  H  HSH1  0   0.234   9.6741   1.8667   1.8341

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
 35V  SAE  CAL  single    1.823  0.020  1.823
 35V  CAL  CAN  single    1.516  0.020  1.516
 35V  CAN  OAS  single    1.413  0.020  1.413
 35V  OAS  CAX  single    1.350  0.020  1.350
 35V  CAI  CAX  aromatic  1.384  0.020  1.384
 35V  CAI  CAG  aromatic  1.395  0.020  1.395
 35V  CAX  CAY  aromatic  1.409  0.020  1.409
 35V  CAG  CAV  aromatic  1.383  0.020  1.383
 35V  CAY  OAR  single    1.347  0.020  1.347
 35V  CAY  CAK  aromatic  1.384  0.020  1.384
 35V  OAR  CAA  single    1.413  0.020  1.413
 35V  CAV  CAK  aromatic  1.399  0.020  1.399
 35V  CAV  CAO  single    1.503  0.020  1.503
 35V  CAO  CAM  single    1.527  0.020  1.527
 35V  CAM  NAQ  single    1.449  0.020  1.449
 35V  NAQ  CAP  single    1.447  0.020  1.447
 35V  CAP  CAZ  single    1.526  0.020  1.526
 35V  OAC  CAU  single    1.350  0.020  1.350
 35V  CAJ  CAU  aromatic  1.384  0.020  1.384
 35V  CAJ  CAW  aromatic  1.394  0.020  1.394
 35V  CAZ  CAW  single    1.514  0.020  1.514
 35V  CAZ  OAD  single    1.410  0.020  1.410
 35V  CAU  CAT  aromatic  1.402  0.020  1.402
 35V  CAW  CAH  aromatic  1.386  0.020  1.386
 35V  CAT  OAB  single    1.354  0.020  1.354
 35V  CAT  CAF  aromatic  1.383  0.020  1.383
 35V  CAH  CAF  aromatic  1.392  0.020  1.392
 35V  CAJ  H1   single    0.930  0.020  1.080
 35V  OAC  H2   single    0.850  0.020  0.980
 35V  OAB  H3   single    0.850  0.020  0.980
 35V  CAF  H4   single    0.930  0.020  1.080
 35V  CAH  H5   single    0.930  0.020  1.080
 35V  CAZ  H6   single    0.970  0.020  1.090
 35V  OAD  H7   single    0.850  0.020  0.980
 35V  CAP  H8   single    0.970  0.020  1.090
 35V  CAP  H9   single    0.970  0.020  1.090
 35V  NAQ  H10  single    0.890  0.020  1.040
 35V  CAM  H12  single    0.970  0.020  1.090
 35V  CAM  H13  single    0.970  0.020  1.090
 35V  CAO  H14  single    0.970  0.020  1.090
 35V  CAO  H15  single    0.970  0.020  1.090
 35V  CAK  H16  single    0.930  0.020  1.080
 35V  CAA  H17  single    0.970  0.020  1.090
 35V  CAA  H18  single    0.970  0.020  1.090
 35V  CAA  H19  single    0.970  0.020  1.090
 35V  CAG  H20  single    0.930  0.020  1.080
 35V  CAI  H21  single    0.930  0.020  1.080
 35V  CAN  H22  single    0.970  0.020  1.090
 35V  CAN  H23  single    0.970  0.020  1.090
 35V  CAL  H24  single    0.970  0.020  1.090
 35V  CAL  H25  single    0.970  0.020  1.090
 35V  SAE  H26  single    1.200  0.020  1.300

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
 35V  H1   CAJ  CAW  120.13  3.000
 35V  H1   CAJ  CAU  118.44  3.000
 35V  CAW  CAJ  CAU  121.44  3.000
 35V  CAT  CAU  OAC  121.52  3.000
 35V  CAT  CAU  CAJ  119.36  3.000
 35V  OAC  CAU  CAJ  119.11  3.000
 35V  H2   OAC  CAU  110.42  3.000
 35V  CAF  CAT  OAB  124.33  3.000
 35V  CAF  CAT  CAU  119.43  3.000
 35V  OAB  CAT  CAU  116.24  3.000
 35V  H3   OAB  CAT  110.71  3.000
 35V  H4   CAF  CAH  119.71  3.000
 35V  H4   CAF  CAT  119.61  3.000
 35V  CAH  CAF  CAT  120.68  3.000
 35V  H5   CAH  CAW  121.37  3.000
 35V  H5   CAH  CAF  118.25  3.000
 35V  CAW  CAH  CAF  120.38  3.000
 35V  CAZ  CAW  CAH  122.53  3.000
 35V  CAH  CAW  CAJ  118.71  3.000
 35V  CAZ  CAW  CAJ  118.72  3.000
 35V  H6   CAZ  CAP  107.63  3.000
 35V  H6   CAZ  OAD  105.38  3.000
 35V  CAP  CAZ  OAD  111.59  3.000
 35V  H6   CAZ  CAW  108.38  3.000
 35V  OAD  CAZ  CAW  113.35  3.000
 35V  CAP  CAZ  CAW  110.20  3.000
 35V  H7   OAD  CAZ  109.25  3.000
 35V  H9   CAP  H8   105.90  3.000
 35V  H9   CAP  NAQ  108.32  3.000
 35V  H8   CAP  NAQ  113.28  3.000
 35V  H9   CAP  CAZ  108.60  3.000
 35V  H8   CAP  CAZ  108.81  3.000
 35V  NAQ  CAP  CAZ  111.69  3.000
 35V  H10  NAQ  CAM  109.11  3.000
 35V  H10  NAQ  CAP  109.16  3.000
 35V  CAM  NAQ  CAP  112.53  3.000
 35V  H13  CAM  H12  106.10  3.000
 35V  H13  CAM  CAO  108.90  3.000
 35V  H12  CAM  CAO  109.09  3.000
 35V  H13  CAM  NAQ  108.22  3.000
 35V  H12  CAM  NAQ  112.87  3.000
 35V  CAO  CAM  NAQ  111.45  3.000
 35V  H15  CAO  H14  106.93  3.000
 35V  H15  CAO  CAV  110.21  3.000
 35V  H14  CAO  CAV  110.08  3.000
 35V  H15  CAO  CAM  109.52  3.000
 35V  H14  CAO  CAM  108.76  3.000
 35V  CAV  CAO  CAM  111.23  3.000
 35V  CAG  CAV  CAK  118.56  3.000
 35V  CAK  CAV  CAO  119.52  3.000
 35V  CAG  CAV  CAO  121.85  3.000
 35V  H16  CAK  CAY  120.22  3.000
 35V  H16  CAK  CAV  118.38  3.000
 35V  CAY  CAK  CAV  121.40  3.000
 35V  CAX  CAY  OAR  115.64  3.000
 35V  OAR  CAY  CAK  124.90  3.000
 35V  CAX  CAY  CAK  119.45  3.000
 35V  CAA  OAR  CAY  118.05  3.000
 35V  H19  CAA  H18  108.80  3.000
 35V  H19  CAA  H17  108.68  3.000
 35V  H18  CAA  H17  108.82  3.000
 35V  H19  CAA  OAR  112.01  3.000
 35V  H18  CAA  OAR  106.50  3.000
 35V  H17  CAA  OAR  111.93  3.000
 35V  H20  CAG  CAI  118.99  3.000
 35V  H20  CAG  CAV  120.20  3.000
 35V  CAI  CAG  CAV  120.81  3.000
 35V  H21  CAI  CAX  120.71  3.000
 35V  H21  CAI  CAG  118.77  3.000
 35V  CAX  CAI  CAG  120.52  3.000
 35V  OAS  CAX  CAI  125.19  3.000
 35V  CAI  CAX  CAY  119.26  3.000
 35V  OAS  CAX  CAY  115.55  3.000
 35V  CAN  OAS  CAX  118.26  3.000
 35V  H23  CAN  H22  107.88  3.000
 35V  H23  CAN  CAL  110.27  3.000
 35V  H22  CAN  CAL  110.34  3.000
 35V  H23  CAN  OAS  110.76  3.000
 35V  H22  CAN  OAS  110.86  3.000
 35V  CAL  CAN  OAS  106.76  3.000
 35V  H25  CAL  H24  109.01  3.000
 35V  H25  CAL  SAE  109.49  3.000
 35V  H24  CAL  SAE  109.70  3.000
 35V  H25  CAL  CAN  110.37  3.000
 35V  H24  CAL  CAN  110.25  3.000
 35V  SAE  CAL  CAN  108.00  3.000
 35V  H26  SAE  CAL   96.87  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
 35V  CONST_01  CAF  CAT  CAU  CAJ     0.00   0.0  0
 35V  CONST_02  CAF  CAH  CAW  CAJ     0.00   0.0  0
 35V  CONST_03  CAH  CAW  CAJ  CAU     0.00   0.0  0
 35V  CONST_04  CAH  CAF  CAT  CAU     0.00   0.0  0
 35V  CONST_05  CAW  CAJ  CAU  CAT     0.00   0.0  0
 35V  CONST_06  CAW  CAH  CAF  CAT     0.00   0.0  0
 35V  CONST_07  CAX  CAI  CAG  CAV     0.00   0.0  0
 35V  CONST_08  CAX  CAY  CAK  CAV     0.00   0.0  0
 35V  CONST_09  CAI  CAX  CAY  CAK     0.00   0.0  0
 35V  CONST_10  CAI  CAG  CAV  CAK     0.00   0.0  0
 35V  CONST_11  CAG  CAI  CAX  CAY     0.00   0.0  0
 35V  CONST_12  CAG  CAV  CAK  CAY     0.00   0.0  0
 35V  CONST_13  OAB  CAT  CAU  CAJ   180.00   0.0  0
 35V  CONST_14  CAZ  CAW  CAJ  CAU   180.00   0.0  0
 35V  CONST_15  CAW  CAJ  CAU  OAC   180.00   0.0  0
 35V  CONST_16  CAF  CAT  CAU  OAC   180.00   0.0  0
 35V  CONST_17  CAH  CAF  CAT  OAB   180.00   0.0  0
 35V  CONST_18  CAZ  CAW  CAH  CAF   180.00   0.0  0
 35V  CONST_19  CAI  CAG  CAV  CAO   180.00   0.0  0
 35V  CONST_20  CAY  CAK  CAV  CAO   180.00   0.0  0
 35V  CONST_21  OAR  CAY  CAK  CAV   180.00   0.0  0
 35V  CONST_22  OAS  CAX  CAY  CAK   180.00   0.0  0
 35V  CONST_23  CAI  CAX  CAY  OAR   180.00   0.0  0
 35V  CONST_24  OAS  CAX  CAI  CAG   180.00   0.0  0
 35V  CONST_25  H5   CAH  CAW  CAJ   180.00   0.0  0
 35V  CONST_26  H4   CAF  CAT  CAU   180.00   0.0  0
 35V  CONST_27  H1   CAJ  CAU  CAT   180.00   0.0  0
 35V  CONST_28  H21  CAI  CAG  CAV   180.00   0.0  0
 35V  CONST_29  H20  CAG  CAV  CAK   180.00   0.0  0
 35V  CONST_30  H16  CAK  CAV  CAG   180.00   0.0  0
 35V  Var_01    CAG  CAV  CAO  CAM   -88.27  30.0  3
 35V  Var_02    CAX  CAY  OAR  CAA  -178.70  30.0  2
 35V  Var_03    CAV  CAO  CAM  NAQ  -172.95  30.0  1
 35V  Var_04    CAL  CAN  OAS  CAX   178.01  30.0  2
 35V  Var_05    H17  CAA  OAR  CAY    60.88  30.0  3
 35V  Var_06    CAM  NAQ  CAP  CAZ  -176.93  30.0  1
 35V  Var_07    CAO  CAM  NAQ  CAP   179.97  30.0  2
 35V  Var_08    SAE  CAL  CAN  OAS  -179.28  30.0  1

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
 35V  chir_01  CAZ  CAP  CAW  OAD  negativ

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
 35V  plan-1  CAJ  0.020
 35V  plan-1  CAU  0.020
 35V  plan-1  OAC  0.020
 35V  plan-1  CAT  0.020
 35V  plan-1  OAB  0.020
 35V  plan-1  CAF  0.020
 35V  plan-1  CAH  0.020
 35V  plan-1  CAW  0.020
 35V  plan-1  CAZ  0.020
 35V  plan-1  H1   0.020
 35V  plan-1  H4   0.020
 35V  plan-1  H5   0.020
 35V  plan-2  CAO  0.020
 35V  plan-2  CAV  0.020
 35V  plan-2  CAK  0.020
 35V  plan-2  CAY  0.020
 35V  plan-2  OAR  0.020
 35V  plan-2  CAG  0.020
 35V  plan-2  CAI  0.020
 35V  plan-2  CAX  0.020
 35V  plan-2  OAS  0.020
 35V  plan-2  H16  0.020
 35V  plan-2  H20  0.020
 35V  plan-2  H21  0.020

