# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:27:08 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(c1ccc(c(F)c1)c2ccc(CN3CCN(CC3)Cc4ccncc4)cc2)(C(F)(F)F)C(F)(F)F
#
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
 L7P  L7P  1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol  ligand  61  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L7P
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
 L7P  C02   C  CT    0  -0.195  -6.3100   0.8210   0.0405
 L7P  C03   C  CR6   0   0.040  -4.8466   0.3944  -0.0451
 L7P  C04   C  CR16  0  -0.448  -4.3040  -0.6108   0.7510
 L7P  C05   C  CR6   0   0.560  -2.9781  -0.9554   0.5929
 L7P  C06   C  CR6   0  -0.145  -2.1349  -0.3561  -0.3334
 L7P  C07   C  CR16  0  -0.269  -2.7064   0.6324  -1.1301
 L7P  C08   C  CR16  0  -0.285  -4.0343   1.0022  -0.9974
 L7P  C09   C  CR6   0   0.083  -0.7238  -0.7539  -0.5022
 L7P  C10   C  CR16  0  -0.281  -0.2256  -1.0064  -1.7779
 L7P  C11   C  CR16  0  -0.300   1.1063  -1.3493  -1.9635
 L7P  C12   C  CR6   0   0.080   1.9743  -1.4515  -0.8836
 L7P  C13   C  CH2   0  -0.323   3.4121  -1.8562  -1.0773
 L7P  C15   C  CH2   0  -0.283   4.3752   0.3306  -0.8039
 L7P  C16   C  CH2   0  -0.284   5.2747   1.1786   0.0728
 L7P  C18   C  CH2   0  -0.286   6.5558  -0.7523   0.6192
 L7P  C19   C  CH2   0  -0.284   5.6560  -1.5988  -0.2589
 L7P  C20   C  CH2   0  -0.314   7.5170   1.4325   0.8943
 L7P  C21   C  CR6   0   0.167   8.9604   1.0732   0.6635
 L7P  C22   C  CR16  0  -0.352   9.4197   0.6699  -0.5863
 L7P  C23   C  CR16  0  -0.060  10.7676   0.3969  -0.7526
 L7P  C25   C  CR16  0  -0.062  11.2277   0.8827   1.4128
 L7P  C26   C  CR16  0  -0.378   9.8988   1.1742   1.6830
 L7P  C27   C  CR16  0  -0.266   1.4772  -1.1912   0.3922
 L7P  C28   C  CR16  0  -0.282   0.1490  -0.8521   0.5837
 L7P  C30   C  CT    0   1.034  -7.1595  -0.1796  -0.7757
 L7P  C34   C  CT    0   1.029  -6.8048   0.9343   1.5085
 L7P  F29   F  F     0  -0.302  -2.4977  -1.9410   1.3643
 L7P  F31   F  F     0  -0.289  -6.7522  -0.1817  -2.0424
 L7P  F32   F  F     0  -0.290  -7.0438  -1.4224  -0.3116
 L7P  F33   F  F     0  -0.293  -8.4532   0.1364  -0.7710
 L7P  F35   F  F     0  -0.295  -5.9554   1.6953   2.2013
 L7P  F36   F  F     0  -0.289  -8.0004   1.5121   1.5726
 L7P  F37   F  F     0  -0.295  -6.9033  -0.2387   2.1374
 L7P  N14   N  NT    0  -0.418   4.3226  -1.0327  -0.3126
 L7P  N17   N  NT    0  -0.423   6.6087   0.6123   0.1285
 L7P  N24   N  N     0  -0.413  11.6678   0.4987   0.2206
 L7P  O01   O  OH1   0  -0.647  -6.5534   2.0434  -0.5719
 L7P  H041  H  HCR6  0   0.284  -4.8762  -1.1524   1.4897
 L7P  H071  H  HCR6  0   0.274  -2.0922   1.1331  -1.8668
 L7P  H081  H  HCR6  0   0.275  -4.4201   1.7693  -1.6529
 L7P  H101  H  HCR6  0   0.257  -0.8833  -0.9428  -2.6359
 L7P  H111  H  HCR6  0   0.253   1.4704  -1.5390  -2.9663
 L7P  H131  H  HCH2  0   0.254   3.5338  -2.8913  -0.7416
 L7P  H132  H  HCH2  0   0.214   3.6515  -1.8551  -2.1539
 L7P  H151  H  HCH2  0   0.242   3.3714   0.7588  -0.7992
 L7P  H152  H  HCH2  0   0.194   4.7386   0.3696  -1.8459
 L7P  H162  H  HCH2  0   0.239   5.3327   2.1867  -0.3441
 L7P  H161  H  HCH2  0   0.194   4.8243   1.2662   1.0760
 L7P  H181  H  HCH2  0   0.198   6.1922  -0.7904   1.6607
 L7P  H182  H  HCH2  0   0.242   7.5594  -1.1815   0.6151
 L7P  H191  H  HCH2  0   0.193   6.1068  -1.6849  -1.2624
 L7P  H192  H  HCH2  0   0.238   5.5987  -2.6077   0.1562
 L7P  H202  H  HCH2  0   0.219   7.3014   1.4048   1.9752
 L7P  H201  H  HCH2  0   0.266   7.3800   2.4742   0.5856
 L7P  H221  H  HCR6  0   0.260   8.7343   0.5614  -1.4159
 L7P  H231  H  HCR6  0   0.260  11.1377   0.0798  -1.7215
 L7P  H251  H  HCR6  0   0.261  11.9683   0.9594   2.2013
 L7P  H261  H  HCR6  0   0.263   9.6050   1.4727   2.6815
 L7P  H271  H  HCR6  0   0.248   2.1452  -1.2416   1.2426
 L7P  H281  H  HCR6  0   0.252  -0.1991  -0.6349   1.5850
 L7P  H011  H  HOH1  0   0.480  -5.9212   2.7082  -0.2698

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
 L7P  F31  C30   single    1.330  0.020  1.330
 L7P  F32  C30   single    1.332  0.020  1.332
 L7P  F33  C30   single    1.332  0.020  1.332
 L7P  C30  C02   single    1.546  0.020  1.546
 L7P  F35  C34   single    1.334  0.020  1.334
 L7P  C02  O01   single    1.389  0.020  1.389
 L7P  C02  C34   single    1.553  0.020  1.553
 L7P  C02  C03   single    1.527  0.020  1.527
 L7P  C08  C03   aromatic  1.391  0.020  1.391
 L7P  C08  C07   aromatic  1.385  0.020  1.385
 L7P  F37  C34   single    1.335  0.020  1.335
 L7P  C34  F36   single    1.329  0.020  1.329
 L7P  C03  C04   aromatic  1.392  0.020  1.392
 L7P  C07  C06   aromatic  1.392  0.020  1.392
 L7P  C04  C05   aromatic  1.379  0.020  1.379
 L7P  C28  C27   aromatic  1.384  0.020  1.384
 L7P  C28  C09   aromatic  1.397  0.020  1.397
 L7P  C06  C05   aromatic  1.389  0.020  1.389
 L7P  C06  C09   single    1.476  0.020  1.476
 L7P  C05  F29   single    1.341  0.020  1.341
 L7P  C27  C12   aromatic  1.394  0.020  1.394
 L7P  C09  C10   aromatic  1.393  0.020  1.393
 L7P  C12  C13   single    1.506  0.020  1.506
 L7P  C12  C11   aromatic  1.389  0.020  1.389
 L7P  C18  N17   single    1.451  0.020  1.451
 L7P  C18  C19   single    1.516  0.020  1.516
 L7P  C20  N17   single    1.444  0.020  1.444
 L7P  C20  C21   single    1.505  0.020  1.505
 L7P  C10  C11   aromatic  1.388  0.020  1.388
 L7P  C26  C21   aromatic  1.389  0.020  1.389
 L7P  C26  C25   aromatic  1.387  0.020  1.387
 L7P  C16  N17   single    1.450  0.020  1.450
 L7P  C16  C15   single    1.516  0.020  1.516
 L7P  N14  C13   single    1.446  0.020  1.446
 L7P  N14  C19   single    1.450  0.020  1.450
 L7P  N14  C15   single    1.450  0.020  1.450
 L7P  C21  C22   aromatic  1.391  0.020  1.391
 L7P  C25  N24   aromatic  1.328  0.020  1.328
 L7P  C22  C23   aromatic  1.385  0.020  1.385
 L7P  N24  C23   aromatic  1.330  0.020  1.330
 L7P  C04  H041  single    0.930  0.020  1.080
 L7P  C07  H071  single    0.930  0.020  1.080
 L7P  C08  H081  single    0.930  0.020  1.080
 L7P  C10  H101  single    0.930  0.020  1.080
 L7P  C11  H111  single    0.930  0.020  1.080
 L7P  C13  H131  single    0.970  0.020  1.090
 L7P  C13  H132  single    0.970  0.020  1.090
 L7P  C15  H151  single    0.970  0.020  1.090
 L7P  C15  H152  single    0.970  0.020  1.090
 L7P  C16  H162  single    0.970  0.020  1.090
 L7P  C16  H161  single    0.970  0.020  1.090
 L7P  C18  H181  single    0.970  0.020  1.090
 L7P  C18  H182  single    0.970  0.020  1.090
 L7P  C19  H191  single    0.970  0.020  1.090
 L7P  C19  H192  single    0.970  0.020  1.090
 L7P  C20  H202  single    0.970  0.020  1.090
 L7P  C20  H201  single    0.970  0.020  1.090
 L7P  C22  H221  single    0.930  0.020  1.080
 L7P  C23  H231  single    0.930  0.020  1.080
 L7P  C25  H251  single    0.930  0.020  1.080
 L7P  C26  H261  single    0.930  0.020  1.080
 L7P  C27  H271  single    0.930  0.020  1.080
 L7P  C28  H281  single    0.930  0.020  1.080
 L7P  O01  H011  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
 L7P  O01   C02  C34   107.26  3.000
 L7P  C34   C02  C30   111.79  3.000
 L7P  O01   C02  C30   103.92  3.000
 L7P  C34   C02  C03   112.26  3.000
 L7P  O01   C02  C03   112.90  3.000
 L7P  C30   C02  C03   108.44  3.000
 L7P  C08   C03  C04   118.64  3.000
 L7P  C04   C03  C02   122.90  3.000
 L7P  C08   C03  C02   118.42  3.000
 L7P  H041  C04  C05   117.54  3.000
 L7P  H041  C04  C03   123.14  3.000
 L7P  C05   C04  C03   119.31  3.000
 L7P  F29   C05  C06   118.92  3.000
 L7P  F29   C05  C04   117.53  3.000
 L7P  C06   C05  C04   123.54  3.000
 L7P  C09   C06  C07   121.23  3.000
 L7P  C09   C06  C05   122.72  3.000
 L7P  C07   C06  C05   116.03  3.000
 L7P  H071  C07  C08   119.08  3.000
 L7P  H071  C07  C06   119.02  3.000
 L7P  C08   C07  C06   121.90  3.000
 L7P  H081  C08  C07   118.29  3.000
 L7P  H081  C08  C03   121.13  3.000
 L7P  C07   C08  C03   120.58  3.000
 L7P  C28   C09  C10   118.42  3.000
 L7P  C10   C09  C06   119.71  3.000
 L7P  C28   C09  C06   121.84  3.000
 L7P  H101  C10  C11   119.44  3.000
 L7P  H101  C10  C09   119.86  3.000
 L7P  C11   C10  C09   120.71  3.000
 L7P  H111  C11  C12   119.77  3.000
 L7P  H111  C11  C10   119.31  3.000
 L7P  C12   C11  C10   120.92  3.000
 L7P  C27   C12  C13   120.56  3.000
 L7P  C13   C12  C11   121.08  3.000
 L7P  C27   C12  C11   118.35  3.000
 L7P  H132  C13  H131  106.03  3.000
 L7P  H132  C13  N14   112.27  3.000
 L7P  H131  C13  N14   107.83  3.000
 L7P  H132  C13  C12   109.42  3.000
 L7P  H131  C13  C12   108.70  3.000
 L7P  N14   C13  C12   112.33  3.000
 L7P  H152  C15  H151  107.03  3.000
 L7P  H152  C15  N14   111.40  3.000
 L7P  H151  C15  N14   109.52  3.000
 L7P  H152  C15  C16   109.32  3.000
 L7P  H151  C15  C16   108.90  3.000
 L7P  N14   C15  C16   110.58  3.000
 L7P  H161  C16  H162  107.19  3.000
 L7P  H161  C16  N17   111.81  3.000
 L7P  H162  C16  N17   109.04  3.000
 L7P  H161  C16  C15   109.16  3.000
 L7P  H162  C16  C15   109.09  3.000
 L7P  N17   C16  C15   110.46  3.000
 L7P  H182  C18  H181  107.03  3.000
 L7P  H182  C18  N17   109.57  3.000
 L7P  H181  C18  N17   111.31  3.000
 L7P  H182  C18  C19   108.91  3.000
 L7P  H181  C18  C19   109.38  3.000
 L7P  N17   C18  C19   110.54  3.000
 L7P  H192  C19  H191  107.15  3.000
 L7P  H192  C19  N14   109.05  3.000
 L7P  H191  C19  N14   111.88  3.000
 L7P  H192  C19  C18   109.08  3.000
 L7P  H191  C19  C18   109.14  3.000
 L7P  N14   C19  C18   110.45  3.000
 L7P  H201  C20  H202  106.01  3.000
 L7P  H201  C20  N17   108.19  3.000
 L7P  H202  C20  N17   112.50  3.000
 L7P  H201  C20  C21   107.69  3.000
 L7P  H202  C20  C21   109.38  3.000
 L7P  N17   C20  C21   112.73  3.000
 L7P  C26   C21  C22   117.21  3.000
 L7P  C22   C21  C20   121.57  3.000
 L7P  C26   C21  C20   121.19  3.000
 L7P  H221  C22  C23   120.32  3.000
 L7P  H221  C22  C21   120.59  3.000
 L7P  C23   C22  C21   119.09  3.000
 L7P  H231  C23  N24   116.44  3.000
 L7P  H231  C23  C22   119.80  3.000
 L7P  N24   C23  C22   123.77  3.000
 L7P  H251  C25  N24   116.55  3.000
 L7P  H251  C25  C26   119.85  3.000
 L7P  N24   C25  C26   123.59  3.000
 L7P  H261  C26  C25   119.84  3.000
 L7P  H261  C26  C21   120.89  3.000
 L7P  C25   C26  C21   119.27  3.000
 L7P  H271  C27  C28   119.66  3.000
 L7P  H271  C27  C12   119.36  3.000
 L7P  C28   C27  C12   120.98  3.000
 L7P  H281  C28  C27   119.07  3.000
 L7P  H281  C28  C09   120.29  3.000
 L7P  C27   C28  C09   120.62  3.000
 L7P  F33   C30  F32   107.73  3.000
 L7P  F33   C30  F31   107.53  3.000
 L7P  F32   C30  F31   107.68  3.000
 L7P  F33   C30  C02   112.23  3.000
 L7P  F32   C30  C02   111.86  3.000
 L7P  F31   C30  C02   109.60  3.000
 L7P  F37   C34  F36   107.03  3.000
 L7P  F36   C34  F35   107.43  3.000
 L7P  F37   C34  F35   107.67  3.000
 L7P  F36   C34  C02   111.33  3.000
 L7P  F37   C34  C02   113.88  3.000
 L7P  F35   C34  C02   109.24  3.000
 L7P  C19   N14  C15   110.26  3.000
 L7P  C15   N14  C13   112.27  3.000
 L7P  C19   N14  C13   112.11  3.000
 L7P  C20   N17  C18   112.20  3.000
 L7P  C20   N17  C16   112.16  3.000
 L7P  C18   N17  C16   110.29  3.000
 L7P  C25   N24  C23   117.07  3.000
 L7P  H011  O01  C02   110.68  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
 L7P  CONST_01  C06   C07  C08  C03     0.00   0.0  0
 L7P  CONST_02  C06   C05  C04  C03     0.00   0.0  0
 L7P  CONST_03  C07   C08  C03  C04     0.00   0.0  0
 L7P  CONST_04  C07   C06  C05  C04     0.00   0.0  0
 L7P  CONST_05  C09   C06  C05  C04   180.00   0.0  0
 L7P  CONST_06  C08   C03  C04  C05     0.00   0.0  0
 L7P  CONST_07  C08   C07  C06  C05     0.00   0.0  0
 L7P  CONST_10  C27   C28  C09  C06   180.00   0.0  0
 L7P  CONST_11  C11   C10  C09  C06   180.00   0.0  0
 L7P  CONST_14  C09   C06  C07  C08   180.00   0.0  0
 L7P  CONST_15  C12   C27  C28  C09     0.00   0.0  0
 L7P  CONST_16  C12   C11  C10  C09     0.00   0.0  0
 L7P  CONST_17  C27   C28  C09  C10     0.00   0.0  0
 L7P  CONST_18  C27   C12  C11  C10     0.00   0.0  0
 L7P  CONST_19  C28   C27  C12  C11     0.00   0.0  0
 L7P  CONST_20  C28   C09  C10  C11     0.00   0.0  0
 L7P  CONST_21  N24   C25  C26  C21     0.00   0.0  0
 L7P  CONST_22  N24   C23  C22  C21     0.00   0.0  0
 L7P  CONST_23  C25   C26  C21  C22     0.00   0.0  0
 L7P  CONST_24  C25   N24  C23  C22     0.00   0.0  0
 L7P  CONST_25  C26   C21  C22  C23     0.00   0.0  0
 L7P  CONST_26  C26   C25  N24  C23     0.00   0.0  0
 L7P  CONST_27  C07   C08  C03  C02   180.00   0.0  0
 L7P  CONST_28  C05   C04  C03  C02   180.00   0.0  0
 L7P  CONST_29  F29   C05  C04  C03   180.00   0.0  0
 L7P  CONST_30  F29   C05  C06  C07   180.00   0.0  0
 L7P  CONST_31  F29   C05  C06  C09     0.00   0.0  0
 L7P  CONST_32  C13   C12  C11  C10   180.00   0.0  0
 L7P  CONST_33  C28   C27  C12  C13   180.00   0.0  0
 L7P  CONST_34  C25   C26  C21  C20   180.00   0.0  0
 L7P  CONST_35  C23   C22  C21  C20   180.00   0.0  0
 L7P  CONST_36  H071  C07  C08  C03   180.00   0.0  0
 L7P  CONST_37  H081  C08  C03  C04   180.00   0.0  0
 L7P  CONST_38  H041  C04  C05  C06   180.00   0.0  0
 L7P  CONST_39  H281  C28  C09  C06     0.00   0.0  0
 L7P  CONST_40  H101  C10  C09  C06     0.00   0.0  0
 L7P  CONST_41  H271  C27  C28  C09   180.00   0.0  0
 L7P  CONST_42  H111  C11  C10  C09   180.00   0.0  0
 L7P  CONST_43  H251  C25  C26  C21   180.00   0.0  0
 L7P  CONST_44  H231  C23  C22  C21   180.00   0.0  0
 L7P  CONST_45  H261  C26  C21  C22   180.00   0.0  0
 L7P  CONST_46  H221  C22  C21  C26   180.00   0.0  0
 L7P  Var_01    C18   N17  C16  C15   -57.40  30.0  1
 L7P  Var_02    C18   C19  N14  C15    57.57  30.0  1
 L7P  Var_03    C19   C18  N17  C16    57.50  30.0  1
 L7P  Var_04    C19   N14  C15  C16   -57.60  30.0  1
 L7P  Var_05    N17   C18  C19  N14   -57.69  30.0  1
 L7P  Var_06    N17   C16  C15  N14    57.62  30.0  1
 L7P  Var_07    N14   C13  C12  C11   135.63  30.0  2
 L7P  Var_08    C21   C20  N17  C16  -164.61  30.0  2
 L7P  Var_09    N17   C20  C21  C22    36.01  30.0  2
 L7P  Var_10    C30   C02  C03  C04   -81.12  30.0  3
 L7P  Var_11    F31   C30  C02  C03   -59.51  30.0  3
 L7P  Var_12    F35   C34  C02  C03    51.29  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
 L7P  plan-1  C02   0.020
 L7P  plan-1  C03   0.020
 L7P  plan-1  C04   0.020
 L7P  plan-1  C05   0.020
 L7P  plan-1  C06   0.020
 L7P  plan-1  C07   0.020
 L7P  plan-1  C08   0.020
 L7P  plan-1  C09   0.020
 L7P  plan-1  F29   0.020
 L7P  plan-1  H041  0.020
 L7P  plan-1  H071  0.020
 L7P  plan-1  H081  0.020
 L7P  plan-2  C20   0.020
 L7P  plan-2  C21   0.020
 L7P  plan-2  C22   0.020
 L7P  plan-2  C23   0.020
 L7P  plan-2  C25   0.020
 L7P  plan-2  C26   0.020
 L7P  plan-2  N24   0.020
 L7P  plan-2  H221  0.020
 L7P  plan-2  H231  0.020
 L7P  plan-2  H251  0.020
 L7P  plan-2  H261  0.020
 L7P  plan-3  C06   0.020
 L7P  plan-3  C09   0.020
 L7P  plan-3  C10   0.020
 L7P  plan-3  C11   0.020
 L7P  plan-3  C12   0.020
 L7P  plan-3  C13   0.020
 L7P  plan-3  C27   0.020
 L7P  plan-3  C28   0.020
 L7P  plan-3  H101  0.020
 L7P  plan-3  H111  0.020
 L7P  plan-3  H271  0.020
 L7P  plan-3  H281  0.020

