# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 16:33:56 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12C
#
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
 17M  17M  (13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol  ligand  43  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_17M
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
 17M  CAR   C  CH3   0  -0.681   1.9960   0.4803   1.7559
 17M  CAB   C  CT    0  -0.088   2.2895   0.4697   0.2512
 17M  CAP   C  CH2   0  -0.409   1.6720   1.6969  -0.4026
 17M  CAJ   C  CH2   0  -0.546   0.1502   1.7074  -0.2056
 17M  CAF   C  CR6   0   0.059  -0.5267   0.3546  -0.2374
 17M  CAG   C  CR66  0   0.078  -1.9494   0.2951  -0.1404
 17M  CAK   C  CR16  0  -0.316  -2.7545   1.4565  -0.0504
 17M  CAN   C  CR16  0  -0.371  -4.1167   1.3824   0.0480
 17M  CAO   C  CR6   0   0.356  -4.7665   0.1287   0.0609
 17M  OAT   O  OH1   0  -0.636  -6.1087   0.0305   0.1545
 17M  CAL   C  CR16  0  -0.418  -4.0214  -1.0199  -0.0220
 17M  CAH   C  CR66  0   0.108  -2.6143  -0.9599  -0.1218
 17M  CAM   C  CR16  0  -0.336  -1.8385  -2.1398  -0.1967
 17M  CAI   C  CR16  0  -0.322  -0.4788  -2.0628  -0.2825
 17M  CAE   C  CR6   0   0.054   0.1954  -0.8198  -0.3007
 17M  CAD   C  CH1   0  -0.245   1.6882  -0.7641  -0.4332
 17M  CAQ   C  CH2   0  -0.459   2.5411  -1.9263   0.0781
 17M  CAC   C  CH2   0  -0.458   3.9312  -1.2917   0.3205
 17M  CAA   C  CT    0   0.262   3.7977   0.2235   0.0211
 17M  CAS   C  CH3   0  -0.693   4.7376   1.0759   0.8628
 17M  OAU   O  OH1   0  -0.686   4.0490   0.4779  -1.3545
 17M  HAR1  H  HCH3  0   0.244   0.9279   0.4108   1.9593
 17M  HAR2  H  HCH3  0   0.237   2.4705  -0.3464   2.2862
 17M  HAR3  H  HCH3  0   0.234   2.3488   1.4076   2.2105
 17M  HAP1  H  HCH2  0   0.234   1.8966   1.6947  -1.4704
 17M  HAP2  H  HCH2  0   0.229   2.0872   2.6223   0.0062
 17M  HAJ1  H  HCH2  0   0.254  -0.2926   2.3564  -0.9658
 17M  HAJ2  H  HCH2  0   0.245  -0.0957   2.1802   0.7511
 17M  HAK   H  HCR6  0   0.259  -2.2959   2.4361  -0.0568
 17M  HAN   H  HCR6  0   0.273  -4.7012   2.2933   0.1174
 17M  HAT   H  HOH1  0   0.474  -6.5063   0.9061   0.2113
 17M  HAL   H  HCR6  0   0.256  -4.5117  -1.9867  -0.0088
 17M  HAM   H  HCR6  0   0.245  -2.3345  -3.1030  -0.1805
 17M  HAI   H  HCR6  0   0.244   0.1044  -2.9744  -0.3370
 17M  HAD   H  HCH1  0   0.255   1.9023  -0.6575  -1.5035
 17M  HAQ1  H  HCH2  0   0.238   2.5823  -2.7516  -0.6336
 17M  HAQ2  H  HCH2  0   0.227   2.1353  -2.3339   1.0070
 17M  HAC1  H  HCH2  0   0.238   4.7045  -1.7340  -0.3119
 17M  HAC2  H  HCH2  0   0.232   4.2543  -1.4528   1.3505
 17M  HAS1  H  HCH3  0   0.230   4.5875   2.1404   0.6723
 17M  HAS2  H  HCH3  0   0.228   4.6122   0.9034   1.9305
 17M  HAS3  H  HCH3  0   0.230   5.7773   0.8391   0.6224
 17M  HAU   H  HOH1  0   0.441   4.9527   0.2071  -1.5464

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
 17M  CAR  CAB   single    1.533  0.020  1.533
 17M  CAR  HAR1  single    0.970  0.020  1.090
 17M  CAR  HAR2  single    0.970  0.020  1.090
 17M  CAR  HAR3  single    0.970  0.020  1.090
 17M  CAB  CAP   single    1.521  0.020  1.521
 17M  CAB  CAD   single    1.534  0.020  1.534
 17M  CAB  CAA   single    1.545  0.020  1.545
 17M  CAP  CAJ   single    1.535  0.020  1.535
 17M  CAP  HAP1  single    0.970  0.020  1.090
 17M  CAP  HAP2  single    0.970  0.020  1.090
 17M  CAJ  CAF   single    1.513  0.020  1.513
 17M  CAJ  HAJ1  single    0.970  0.020  1.090
 17M  CAJ  HAJ2  single    0.970  0.020  1.090
 17M  CAF  CAG   aromatic  1.427  0.020  1.427
 17M  CAF  CAE   aromatic  1.380  0.020  1.380
 17M  CAG  CAK   aromatic  1.416  0.020  1.416
 17M  CAG  CAH   aromatic  1.420  0.020  1.420
 17M  CAK  CAN   aromatic  1.368  0.020  1.368
 17M  CAK  HAK   single    0.930  0.020  1.080
 17M  CAN  CAO   aromatic  1.412  0.020  1.412
 17M  CAN  HAN   single    0.930  0.020  1.080
 17M  CAO  OAT   single    1.349  0.020  1.349
 17M  CAO  CAL   aromatic  1.372  0.020  1.372
 17M  OAT  HAT   single    0.850  0.020  0.980
 17M  CAL  CAH   aromatic  1.412  0.020  1.412
 17M  CAL  HAL   single    0.930  0.020  1.080
 17M  CAH  CAM   aromatic  1.414  0.020  1.414
 17M  CAM  CAI   aromatic  1.365  0.020  1.365
 17M  CAM  HAM   single    0.930  0.020  1.080
 17M  CAI  CAE   aromatic  1.414  0.020  1.414
 17M  CAI  HAI   single    0.930  0.020  1.080
 17M  CAE  CAD   single    1.500  0.020  1.500
 17M  CAD  CAQ   single    1.530  0.020  1.530
 17M  CAD  HAD   single    0.970  0.020  1.090
 17M  CAQ  CAC   single    1.547  0.020  1.547
 17M  CAQ  HAQ1  single    0.970  0.020  1.090
 17M  CAQ  HAQ2  single    0.970  0.020  1.090
 17M  CAC  CAA   single    1.550  0.020  1.550
 17M  CAC  HAC1  single    0.970  0.020  1.090
 17M  CAC  HAC2  single    0.970  0.020  1.090
 17M  CAA  CAS   single    1.523  0.020  1.523
 17M  CAA  OAU   single    1.421  0.020  1.421
 17M  CAS  HAS1  single    0.970  0.020  1.090
 17M  CAS  HAS2  single    0.970  0.020  1.090
 17M  CAS  HAS3  single    0.970  0.020  1.090
 17M  OAU  HAU   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
 17M  HAR3  CAR  HAR2  107.51  3.000
 17M  HAR3  CAR  HAR1  107.06  3.000
 17M  HAR2  CAR  HAR1  106.70  3.000
 17M  HAR3  CAR  CAB   110.66  3.000
 17M  HAR2  CAR  CAB   112.87  3.000
 17M  HAR1  CAR  CAB   111.75  3.000
 17M  CAA   CAB  CAD   100.84  3.000
 17M  CAA   CAB  CAP   117.42  3.000
 17M  CAD   CAB  CAP   107.34  3.000
 17M  CAA   CAB  CAR   109.52  3.000
 17M  CAD   CAB  CAR   111.62  3.000
 17M  CAP   CAB  CAR   109.78  3.000
 17M  HAP2  CAP  HAP1  106.82  3.000
 17M  HAP2  CAP  CAJ   108.83  3.000
 17M  HAP1  CAP  CAJ   109.25  3.000
 17M  HAP2  CAP  CAB   111.58  3.000
 17M  HAP1  CAP  CAB   109.60  3.000
 17M  CAJ   CAP  CAB   110.66  3.000
 17M  HAJ2  CAJ  HAJ1  105.08  3.000
 17M  HAJ2  CAJ  CAF   107.69  3.000
 17M  HAJ1  CAJ  CAF   109.57  3.000
 17M  HAJ2  CAJ  CAP   109.74  3.000
 17M  HAJ1  CAJ  CAP   108.45  3.000
 17M  CAF   CAJ  CAP   115.78  3.000
 17M  CAE   CAF  CAG   119.29  3.000
 17M  CAE   CAF  CAJ   121.85  3.000
 17M  CAG   CAF  CAJ   118.80  3.000
 17M  CAH   CAG  CAK   117.24  3.000
 17M  CAH   CAG  CAF   120.29  3.000
 17M  CAK   CAG  CAF   122.47  3.000
 17M  HAK   CAK  CAN   118.15  3.000
 17M  HAK   CAK  CAG   120.09  3.000
 17M  CAN   CAK  CAG   121.76  3.000
 17M  HAN   CAN  CAO   119.80  3.000
 17M  HAN   CAN  CAK   119.73  3.000
 17M  CAO   CAN  CAK   120.47  3.000
 17M  CAL   CAO  OAT   118.93  3.000
 17M  CAL   CAO  CAN   119.53  3.000
 17M  OAT   CAO  CAN   121.54  3.000
 17M  HAT   OAT  CAO   110.40  3.000
 17M  HAL   CAL  CAH   119.30  3.000
 17M  HAL   CAL  CAO   120.03  3.000
 17M  CAH   CAL  CAO   120.67  3.000
 17M  CAM   CAH  CAL   121.00  3.000
 17M  CAM   CAH  CAG   118.67  3.000
 17M  CAL   CAH  CAG   120.33  3.000
 17M  HAM   CAM  CAI   120.48  3.000
 17M  HAM   CAM  CAH   119.32  3.000
 17M  CAI   CAM  CAH   120.19  3.000
 17M  HAI   CAI  CAE   118.83  3.000
 17M  HAI   CAI  CAM   119.47  3.000
 17M  CAE   CAI  CAM   121.70  3.000
 17M  CAD   CAE  CAI   120.55  3.000
 17M  CAD   CAE  CAF   119.56  3.000
 17M  CAI   CAE  CAF   119.86  3.000
 17M  HAD   CAD  CAQ   106.93  3.000
 17M  HAD   CAD  CAE   106.51  3.000
 17M  CAQ   CAD  CAE   119.82  3.000
 17M  HAD   CAD  CAB   106.30  3.000
 17M  CAQ   CAD  CAB   104.09  3.000
 17M  CAE   CAD  CAB   112.38  3.000
 17M  HAQ2  CAQ  HAQ1  106.65  3.000
 17M  HAQ2  CAQ  CAC   110.71  3.000
 17M  HAQ1  CAQ  CAC   112.25  3.000
 17M  HAQ2  CAQ  CAD   111.13  3.000
 17M  HAQ1  CAQ  CAD   112.20  3.000
 17M  CAC   CAQ  CAD   103.99  3.000
 17M  HAC2  CAC  HAC1  106.08  3.000
 17M  HAC2  CAC  CAA   110.61  3.000
 17M  HAC1  CAC  CAA   110.17  3.000
 17M  HAC2  CAC  CAQ   110.69  3.000
 17M  HAC1  CAC  CAQ   112.29  3.000
 17M  CAA   CAC  CAQ   107.05  3.000
 17M  OAU   CAA  CAS   109.01  3.000
 17M  OAU   CAA  CAC   110.28  3.000
 17M  CAS   CAA  CAC   112.78  3.000
 17M  OAU   CAA  CAB   106.75  3.000
 17M  CAS   CAA  CAB   115.53  3.000
 17M  CAC   CAA  CAB   102.18  3.000
 17M  HAS3  CAS  HAS2  106.91  3.000
 17M  HAS3  CAS  HAS1  107.67  3.000
 17M  HAS2  CAS  HAS1  108.05  3.000
 17M  HAS3  CAS  CAA   110.14  3.000
 17M  HAS2  CAS  CAA   112.48  3.000
 17M  HAS1  CAS  CAA   111.38  3.000
 17M  HAU   OAU  CAA   107.97  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
 17M  CONST_01  CAN  CAK  CAG  CAF   180.00   0.0  0
 17M  CONST_02  CAL  CAH  CAG  CAF   180.00   0.0  0
 17M  CONST_03  CAM  CAH  CAG  CAF     0.00   0.0  0
 17M  CONST_04  CAM  CAI  CAE  CAF     0.00   0.0  0
 17M  CONST_05  CAI  CAE  CAF  CAG     0.00   0.0  0
 17M  CONST_06  CAO  CAN  CAK  CAG     0.00   0.0  0
 17M  CONST_07  CAO  CAL  CAH  CAG     0.00   0.0  0
 17M  CONST_08  CAI  CAM  CAH  CAG     0.00   0.0  0
 17M  CONST_09  CAE  CAF  CAG  CAK   180.00   0.0  0
 17M  CONST_10  CAL  CAH  CAG  CAK     0.00   0.0  0
 17M  CONST_11  CAM  CAH  CAG  CAK   180.00   0.0  0
 17M  CONST_12  CAL  CAO  CAN  CAK     0.00   0.0  0
 17M  CONST_13  CAH  CAG  CAK  CAN     0.00   0.0  0
 17M  CONST_14  CAH  CAL  CAO  CAN     0.00   0.0  0
 17M  CONST_15  CAM  CAH  CAL  CAO   180.00   0.0  0
 17M  CONST_16  CAI  CAM  CAH  CAL   180.00   0.0  0
 17M  CONST_17  CAE  CAF  CAG  CAH     0.00   0.0  0
 17M  CONST_18  CAE  CAI  CAM  CAH     0.00   0.0  0
 17M  CONST_19  OAT  CAO  CAN  CAK   180.00   0.0  0
 17M  CONST_20  CAH  CAL  CAO  OAT   180.00   0.0  0
 17M  CONST_21  HAK  CAK  CAG  CAF     0.00   0.0  0
 17M  CONST_22  HAI  CAI  CAE  CAF   180.00   0.0  0
 17M  CONST_23  HAN  CAN  CAK  CAG   180.00   0.0  0
 17M  CONST_24  HAL  CAL  CAH  CAG   180.00   0.0  0
 17M  CONST_25  HAM  CAM  CAH  CAG   180.00   0.0  0
 17M  Var_01    CAF  CAJ  CAP  CAB   -35.73  30.0  1
 17M  Var_02    CAG  CAF  CAJ  CAP  -176.33  30.0  1
 17M  Var_03    CAA  CAC  CAQ  CAD     3.35  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
 17M  chir_01  CAB  CAP  CAD  CAA  negativ
 17M  chir_02  CAD  CAB  CAE  CAQ  positiv
 17M  chir_03  CAA  CAB  CAC  CAS  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
 17M  plan-1  CAJ  0.020
 17M  plan-1  CAF  0.020
 17M  plan-1  CAG  0.020
 17M  plan-1  CAK  0.020
 17M  plan-1  CAN  0.020
 17M  plan-1  CAO  0.020
 17M  plan-1  OAT  0.020
 17M  plan-1  CAL  0.020
 17M  plan-1  CAH  0.020
 17M  plan-1  CAM  0.020
 17M  plan-1  CAI  0.020
 17M  plan-1  CAE  0.020
 17M  plan-1  CAD  0.020
 17M  plan-1  HAK  0.020
 17M  plan-1  HAN  0.020
 17M  plan-1  HAL  0.020
 17M  plan-1  HAM  0.020
 17M  plan-1  HAI  0.020

