# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 13:10:24 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 2-[(1R,2s,3S,5R,7R)-2-(4-fluorophenyl)-5-methoxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC12CC3C[C@@H](C1)[C@@](CC(=O)N4C[C@H](O)C4)([C@H](C3)C2)c5ccc(F)cc5
#
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
 8K7  8K7  2-[(1R,2s,3S,5R,7R)-2-(4-fluorophenyl)-5-methoxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one  ligand  55  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8K7
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
 8K7  C13  C  CR16  0  -0.294   0.1979  -1.5760   1.5687
 8K7  C18  C  C     0   0.528   1.8550   1.2850  -0.5868
 8K7  C17  C  CR16  0  -0.279   0.5589  -1.5922  -0.7828
 8K7  C16  C  CR16  0  -0.404   1.1360  -2.8517  -0.6983
 8K7  C15  C  CR6   0   0.512   1.2261  -3.4583   0.5373
 8K7  C23  C  CH3   0  -0.418  -3.6746   4.4103  -1.1902
 8K7  C24  C  C     0  -0.269   4.1135   0.2948  -1.0633
 8K7  C11  C  CR6   0   0.149   0.0764  -0.9227   0.3419
 8K7  C12  C  CH2   0  -0.545   0.7853   1.4243   0.4725
 8K7  C1   C  CH1   0  -0.261  -1.5046   0.8057   1.3555
 8K7  C2   C  CT    0  -0.126  -0.4528   0.5106   0.2518
 8K7  C3   C  CH1   0  -0.257  -1.1687   0.7814  -1.0957
 8K7  C4   C  CH2   0  -0.418  -2.3731  -0.1511  -1.2565
 8K7  C5   C  CH1   0  -0.239  -3.3834   0.1102  -0.1412
 8K7  C6   C  CH2   0  -0.422  -2.7093  -0.1298   1.2086
 8K7  C7   C  CH2   0  -0.462  -2.0192   2.2459   1.2754
 8K7  C8   C  CH2   0  -0.462  -3.8732   1.5587  -0.2291
 8K7  C9   C  CT    0   0.295  -2.6843   2.5122  -0.0736
 8K7  C10  C  CH2   0  -0.475  -1.6664   2.2295  -1.1813
 8K7  C14  C  CR16  0  -0.408   0.7611  -2.8397   1.6792
 8K7  N19  N  N     0  -0.448   2.9690   0.6384  -0.2400
 8K7  O20  O  O     0  -0.505   1.7291   1.7587  -1.7136
 8K7  F21  F  F     0  -0.318   1.7761  -4.6814   0.6297
 8K7  O22  O  O2    0  -0.513  -3.0861   3.8729  -0.0318
 8K7  C25  C  C     0  -0.026   4.7539  -0.3542   0.1766
 8K7  C26  C  C     0  -0.282   3.4265  -0.0948   0.9311
 8K7  O27  O  OH1   0  -0.657   5.1290  -1.6788  -0.0310
 8K7  H43  H  HCR6  0   0.262  -0.1460  -1.1038   2.4787
 8K7  H46  H  HCR6  0   0.261   0.4959  -1.1383  -1.7624
 8K7  H45  H  HCR6  0   0.274   1.5055  -3.3482  -1.5860
 8K7  H48  H  HCH3  0   0.205  -4.5696   3.8678  -1.5100
 8K7  H49  H  HCH3  0   0.234  -3.9747   5.4308  -0.9524
 8K7  H47  H  HCH3  0   0.206  -2.9856   4.4542  -2.0394
 8K7  H50  H  H     0   0.252   4.6416   1.1455  -1.4958
 8K7  H41  H  HCH2  0   0.264   1.1878   1.2056   1.4646
 8K7  H42  H  HCH2  0   0.272   0.4912   2.4740   0.4813
 8K7  H28  H  HCH1  0   0.240  -1.0564   0.6748   2.3445
 8K7  H29  H  HCH1  0   0.247  -0.4798   0.6282  -1.9263
 8K7  H31  H  HCH2  0   0.228  -2.8328   0.0268  -2.2337
 8K7  H30  H  HCH2  0   0.236  -2.0611  -1.1979  -1.2455
 8K7  H32  H  HCH1  0   0.229  -4.2365  -0.5656  -0.2480
 8K7  H34  H  HCH2  0   0.238  -2.4095  -1.1761   1.3003
 8K7  H33  H  HCH2  0   0.229  -3.4146   0.0623   2.0232
 8K7  H35  H  HCH2  0   0.237  -2.7486   2.3989   2.0777
 8K7  H36  H  HCH2  0   0.240  -1.2203   2.9722   1.4463
 8K7  H38  H  HCH2  0   0.230  -4.3738   1.7114  -1.1904
 8K7  H37  H  HCH2  0   0.228  -4.6118   1.7593   0.5544
 8K7  H40  H  HCH2  0   0.240  -0.8333   2.9348  -1.1232
 8K7  H39  H  HCH2  0   0.236  -2.1176   2.3705  -2.1687
 8K7  H44  H  HCR6  0   0.276   0.8393  -3.3268   2.6426
 8K7  H52  H  H     0   0.234   5.5725   0.2479   0.5827
 8K7  H53  H  H     0   0.251   3.4945   0.4996   1.8435
 8K7  H54  H  H     0   0.254   2.8588  -1.0057   1.1268
 8K7  H55  H  HOH1  0   0.456   5.4730  -2.0322   0.7954
 8K7  H51  H  H     0   0.242   3.8754  -0.4210  -1.8551

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
 8K7  C8   C5   single    1.532  0.020  1.532
 8K7  C8   C9   single    1.532  0.020  1.532
 8K7  C5   C6   single    1.528  0.020  1.528
 8K7  C5   C4   single    1.527  0.020  1.527
 8K7  O22  C9   single    1.419  0.020  1.419
 8K7  O22  C23  single    1.406  0.020  1.406
 8K7  C6   C1   single    1.532  0.020  1.532
 8K7  C4   C3   single    1.532  0.020  1.532
 8K7  C9   C7   single    1.527  0.020  1.527
 8K7  C9   C10  single    1.531  0.020  1.531
 8K7  C7   C1   single    1.531  0.020  1.531
 8K7  C10  C3   single    1.534  0.020  1.534
 8K7  C1   C2   single    1.553  0.020  1.553
 8K7  C3   C2   single    1.550  0.020  1.550
 8K7  C2   C11  single    1.531  0.020  1.531
 8K7  C2   C12  single    1.554  0.020  1.554
 8K7  C11  C13  aromatic  1.395  0.020  1.395
 8K7  C11  C17  aromatic  1.395  0.020  1.395
 8K7  C13  C14  aromatic  1.388  0.020  1.388
 8K7  C14  C15  aromatic  1.379  0.020  1.379
 8K7  C17  C16  aromatic  1.388  0.020  1.388
 8K7  C15  C16  aromatic  1.379  0.020  1.379
 8K7  C15  F21  single    1.344  0.020  1.344
 8K7  C12  C18  single    1.512  0.020  1.512
 8K7  O20  C18  double    1.229  0.020  1.229
 8K7  C18  N19  single    1.334  0.020  1.334
 8K7  N19  C24  single    1.451  0.020  1.451
 8K7  N19  C26  single    1.455  0.020  1.455
 8K7  C24  C25  single    1.539  0.020  1.539
 8K7  C26  C25  single    1.549  0.020  1.549
 8K7  C25  O27  single    1.392  0.020  1.392
 8K7  C13  H43  single    0.930  0.020  1.080
 8K7  C17  H46  single    0.930  0.020  1.080
 8K7  C16  H45  single    0.930  0.020  1.080
 8K7  C23  H48  single    0.970  0.020  1.090
 8K7  C23  H49  single    0.970  0.020  1.090
 8K7  C23  H47  single    0.970  0.020  1.090
 8K7  C24  H51  single    0.970  0.020  1.090
 8K7  C24  H50  single    0.970  0.020  1.090
 8K7  C12  H41  single    0.970  0.020  1.090
 8K7  C12  H42  single    0.970  0.020  1.090
 8K7  C1   H28  single    0.970  0.020  1.090
 8K7  C3   H29  single    0.970  0.020  1.090
 8K7  C4   H31  single    0.970  0.020  1.090
 8K7  C4   H30  single    0.970  0.020  1.090
 8K7  C5   H32  single    0.970  0.020  1.090
 8K7  C6   H34  single    0.970  0.020  1.090
 8K7  C6   H33  single    0.970  0.020  1.090
 8K7  C7   H35  single    0.970  0.020  1.090
 8K7  C7   H36  single    0.970  0.020  1.090
 8K7  C8   H38  single    0.970  0.020  1.090
 8K7  C8   H37  single    0.970  0.020  1.090
 8K7  C10  H40  single    0.970  0.020  1.090
 8K7  C10  H39  single    0.970  0.020  1.090
 8K7  C14  H44  single    0.930  0.020  1.080
 8K7  C25  H52  single    0.970  0.020  1.090
 8K7  C26  H53  single    0.970  0.020  1.090
 8K7  C26  H54  single    0.970  0.020  1.090
 8K7  O27  H55  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
 8K7  H43  C13  C14  117.36  3.000
 8K7  H43  C13  C11  120.52  3.000
 8K7  C14  C13  C11  122.12  3.000
 8K7  O20  C18  N19  120.72  3.000
 8K7  N19  C18  C12  116.96  3.000
 8K7  O20  C18  C12  122.31  3.000
 8K7  H46  C17  C11  120.57  3.000
 8K7  H46  C17  C16  117.40  3.000
 8K7  C11  C17  C16  122.02  3.000
 8K7  H45  C16  C15  120.71  3.000
 8K7  H45  C16  C17  120.56  3.000
 8K7  C15  C16  C17  118.74  3.000
 8K7  F21  C15  C14  119.28  3.000
 8K7  F21  C15  C16  119.24  3.000
 8K7  C14  C15  C16  121.48  3.000
 8K7  H47  C23  H49  107.76  3.000
 8K7  H47  C23  H48  107.94  3.000
 8K7  H49  C23  H48  107.62  3.000
 8K7  H47  C23  O22  113.02  3.000
 8K7  H49  C23  O22  107.06  3.000
 8K7  H48  C23  O22  113.18  3.000
 8K7  H50  C24  H51  109.20  3.000
 8K7  H50  C24  C25  116.54  3.000
 8K7  H51  C24  C25  113.45  3.000
 8K7  H50  C24  N19  114.97  3.000
 8K7  H51  C24  N19  113.21  3.000
 8K7  C25  C24  N19   88.34  3.000
 8K7  C2   C11  C17  121.44  3.000
 8K7  C17  C11  C13  117.01  3.000
 8K7  C2   C11  C13  121.36  3.000
 8K7  H42  C12  H41  106.54  3.000
 8K7  H42  C12  C2   110.63  3.000
 8K7  H41  C12  C2   107.74  3.000
 8K7  H42  C12  C18  106.57  3.000
 8K7  H41  C12  C18  110.92  3.000
 8K7  C2   C12  C18  114.20  3.000
 8K7  H28  C1   C7   107.31  3.000
 8K7  H28  C1   C6   109.62  3.000
 8K7  C7   C1   C6   107.75  3.000
 8K7  H28  C1   C2   110.02  3.000
 8K7  C7   C1   C2   111.66  3.000
 8K7  C6   C1   C2   110.39  3.000
 8K7  C3   C2   C1   105.78  3.000
 8K7  C3   C2   C12  112.87  3.000
 8K7  C1   C2   C12  109.08  3.000
 8K7  C12  C2   C11  105.47  3.000
 8K7  C3   C2   C11  112.00  3.000
 8K7  C1   C2   C11  111.73  3.000
 8K7  H29  C3   C10  107.18  3.000
 8K7  H29  C3   C4   109.35  3.000
 8K7  C10  C3   C4   108.29  3.000
 8K7  H29  C3   C2   110.25  3.000
 8K7  C10  C3   C2   111.32  3.000
 8K7  C4   C3   C2   110.38  3.000
 8K7  H30  C4   H31  106.54  3.000
 8K7  H30  C4   C5   110.21  3.000
 8K7  H31  C4   C5   110.27  3.000
 8K7  H30  C4   C3   110.96  3.000
 8K7  H31  C4   C3   108.97  3.000
 8K7  C5   C4   C3   109.83  3.000
 8K7  H32  C5   C8   109.23  3.000
 8K7  H32  C5   C6   109.47  3.000
 8K7  C8   C5   C6   109.90  3.000
 8K7  H32  C5   C4   109.82  3.000
 8K7  C6   C5   C4   109.06  3.000
 8K7  C8   C5   C4   109.36  3.000
 8K7  H33  C6   H34  106.41  3.000
 8K7  H33  C6   C5   110.22  3.000
 8K7  H34  C6   C5   110.23  3.000
 8K7  H33  C6   C1   109.16  3.000
 8K7  H34  C6   C1   111.16  3.000
 8K7  C5   C6   C1   109.61  3.000
 8K7  H36  C7   H35  106.22  3.000
 8K7  H36  C7   C9   109.91  3.000
 8K7  H35  C7   C9   109.44  3.000
 8K7  H36  C7   C1   111.78  3.000
 8K7  H35  C7   C1   108.47  3.000
 8K7  C9   C7   C1   110.88  3.000
 8K7  H37  C8   H38  107.12  3.000
 8K7  H37  C8   C9   109.68  3.000
 8K7  H38  C8   C9   110.93  3.000
 8K7  H37  C8   C5   110.36  3.000
 8K7  H38  C8   C5   109.18  3.000
 8K7  C9   C8   C5   109.55  3.000
 8K7  O22  C9   C10  112.74  3.000
 8K7  C10  C9   C8   109.13  3.000
 8K7  O22  C9   C8   112.33  3.000
 8K7  C10  C9   C7   108.50  3.000
 8K7  O22  C9   C7   105.33  3.000
 8K7  C8   C9   C7   108.61  3.000
 8K7  H39  C10  H40  106.20  3.000
 8K7  H39  C10  C9   110.78  3.000
 8K7  H40  C10  C9   110.44  3.000
 8K7  H39  C10  C3   107.81  3.000
 8K7  H40  C10  C3   111.03  3.000
 8K7  C9   C10  C3   110.47  3.000
 8K7  H44  C14  C15  120.71  3.000
 8K7  H44  C14  C13  120.66  3.000
 8K7  C15  C14  C13  118.63  3.000
 8K7  C26  N19  C24   95.13  3.000
 8K7  C26  N19  C18  135.71  3.000
 8K7  C24  N19  C18  128.75  3.000
 8K7  C9   O22  C23  117.42  3.000
 8K7  H52  C25  O27  112.16  3.000
 8K7  H52  C25  C26  111.61  3.000
 8K7  O27  C25  C26  117.58  3.000
 8K7  H52  C25  C24  112.23  3.000
 8K7  O27  C25  C24  113.15  3.000
 8K7  C26  C25  C24   88.01  3.000
 8K7  H54  C26  H53  109.72  3.000
 8K7  H54  C26  C25  113.17  3.000
 8K7  H53  C26  C25  116.44  3.000
 8K7  H54  C26  N19  113.67  3.000
 8K7  H53  C26  N19  114.71  3.000
 8K7  C25  C26  N19   87.81  3.000
 8K7  H55  O27  C25  108.52  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
 8K7  CONST_01  C16  C17  C11  C13     0.00   0.0  0
 8K7  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 8K7  CONST_03  C14  C13  C11  C17     0.00   0.0  0
 8K7  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 8K7  CONST_05  C11  C13  C14  C15     0.00   0.0  0
 8K7  CONST_06  C11  C17  C16  C15     0.00   0.0  0
 8K7  CONST_07  C2   C11  C17  C16   180.00   0.0  0
 8K7  CONST_08  C14  C13  C11  C2    180.00   0.0  0
 8K7  CONST_09  F21  C15  C14  C13   180.00   0.0  0
 8K7  CONST_10  F21  C15  C16  C17   180.00   0.0  0
 8K7  CONST_11  H46  C17  C11  C13   180.00   0.0  0
 8K7  CONST_12  H43  C13  C11  C17   180.00   0.0  0
 8K7  CONST_13  H44  C14  C15  C16   180.00   0.0  0
 8K7  CONST_14  H45  C16  C17  C11   180.00   0.0  0
 8K7  CONST_15  C12  C18  N19  C24   180.00   0.0  0
 8K7  CONST_16  O20  C18  N19  C24     0.00   0.0  0
 8K7  CONST_17  C26  N19  C18  C12     0.00   0.0  0
 8K7  CONST_18  C26  N19  C18  O20   180.00   0.0  0
 8K7  Var_01    C25  C26  N19  C24     6.62  30.0  1
 8K7  Var_02    N19  C18  C12  C2   -106.53  30.0  3
 8K7  Var_03    H48  C23  O22  C9     57.90  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
 8K7  chir_01  C1   C6   C7   C2   positiv
 8K7  chir_02  C2   C3   C11  C1   positiv
 8K7  chir_03  C3   C4   C10  C2   negativ
 8K7  chir_04  C5   C8   C6   C4   positiv
 8K7  chir_05  C9   C10  C7   C8   positiv
 8K7  chir_06  C25  C24  C26  O27  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
 8K7  plan-1  C13  0.020
 8K7  plan-1  C17  0.020
 8K7  plan-1  C16  0.020
 8K7  plan-1  C15  0.020
 8K7  plan-1  C11  0.020
 8K7  plan-1  C2   0.020
 8K7  plan-1  C14  0.020
 8K7  plan-1  F21  0.020
 8K7  plan-1  H43  0.020
 8K7  plan-1  H46  0.020
 8K7  plan-1  H45  0.020
 8K7  plan-1  H44  0.020
 8K7  plan-2  C18  0.020
 8K7  plan-2  C24  0.020
 8K7  plan-2  C12  0.020
 8K7  plan-2  N19  0.020
 8K7  plan-2  O20  0.020
 8K7  plan-2  C26  0.020

