# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:51:03 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 1-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CN(C1)C(=O)C[C@@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccccc5
#
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
 8KG  8KG  1-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one  ligand  52  25  .  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_8KG
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
 8KG  C13  C  CR16  0  -0.310   0.0043   1.4762  -1.6641
 8KG  C18  C  C     0   0.528   1.8419  -1.0793   0.7281
 8KG  C17  C  CR16  0  -0.299   0.3766   1.7527   0.6719
 8KG  C16  C  CR16  0  -0.239   0.8874   3.0235   0.4436
 8KG  C15  C  CR16  0  -0.274   0.9517   3.5329  -0.8451
 8KG  C22  C  C     0  -0.269   4.0657   0.0284   1.0853
 8KG  C23  C  C     0  -0.025   4.6523   0.6179  -0.2093
 8KG  C24  C  C     0  -0.282   3.2998   0.3085  -0.8975
 8KG  C11  C  CR6   0   0.162  -0.0755   0.9480  -0.3744
 8KG  C12  C  CH2   0  -0.543   0.7635  -1.3538  -0.2961
 8KG  C1   C  CH1   0  -0.250  -1.5753  -0.9603  -1.1783
 8KG  C2   C  CT    0  -0.130  -0.5231  -0.4966  -0.1314
 8KG  C3   C  CH1   0  -0.249  -1.1917  -0.6724   1.2563
 8KG  C4   C  CH2   0  -0.430  -2.4514   0.1957   1.3509
 8KG  C5   C  CH1   0  -0.262  -3.4693  -0.2384   0.2967
 8KG  C6   C  CH2   0  -0.424  -2.8348  -0.0906  -1.0877
 8KG  C7   C  CH2   0  -0.430  -2.0000  -2.4162  -0.9492
 8KG  C8   C  CH1   0   0.095  -3.8622  -1.6888   0.5651
 8KG  C9   C  CH1   0  -0.291  -2.6151  -2.5701   0.4401
 8KG  C10  C  CH2   0  -0.440  -1.6012  -2.1292   1.4943
 8KG  C14  C  CR16  0  -0.246   0.5027   2.7505  -1.8989
 8KG  N19  N  N     0  -0.447   2.9056  -0.3857   0.3198
 8KG  O20  O  O     0  -0.508   1.7742  -1.4988   1.8816
 8KG  O21  O  OH1   0  -0.680  -4.8844  -2.0549  -0.3387
 8KG  H41  H  HCR6  0   0.247  -0.3217   0.8952  -2.5165
 8KG  H45  H  HCR6  0   0.248   0.3391   1.3950   1.6923
 8KG  H44  H  HCR6  0   0.249   1.2324   3.6165   1.2814
 8KG  H43  H  HCR6  0   0.251   1.3460   4.5244  -1.0270
 8KG  H48  H  H     0   0.251   4.6246  -0.7861   1.5481
 8KG  H47  H  H     0   0.241   3.8386   0.7839   1.8429
 8KG  H49  H  H     0   0.233   5.4599   0.0001  -0.6141
 8KG  H50  H  H     0   0.260   2.7087   1.2037  -1.0986
 8KG  H51  H  H     0   0.248   3.3370  -0.3173  -1.7905
 8KG  H39  H  HCH2  0   0.261   1.1423  -1.1941  -1.3088
 8KG  H40  H  HCH2  0   0.270   0.5311  -2.4158  -0.2173
 8KG  H26  H  HCH1  0   0.233  -1.1540  -0.8904  -2.1850
 8KG  H27  H  HCH1  0   0.241  -0.4987  -0.3893   2.0489
 8KG  H28  H  HCH2  0   0.228  -2.8780   0.1009   2.3546
 8KG  H29  H  HCH2  0   0.238  -2.2124   1.2535   1.2165
 8KG  H30  H  HCH1  0   0.229  -4.3595   0.3956   0.3646
 8KG  H32  H  HCH2  0   0.234  -2.5979   0.9615  -1.2647
 8KG  H31  H  HCH2  0   0.230  -3.5381  -0.3817  -1.8720
 8KG  H33  H  HCH2  0   0.232  -2.7267  -2.6926  -1.7171
 8KG  H34  H  HCH2  0   0.235  -1.1635  -3.1080  -1.0714
 8KG  H35  H  HCH1  0   0.198  -4.2324  -1.7619   1.6008
 8KG  H36  H  HCH1  0   0.228  -2.8916  -3.6165   0.6157
 8KG  H38  H  HCH2  0   0.238  -0.7311  -2.7878   1.4891
 8KG  H37  H  HCH2  0   0.229  -2.0372  -2.2136   2.4953
 8KG  H42  H  HCR6  0   0.251   0.5459   3.1266  -2.9134
 8KG  H46  H  HOH1  0   0.444  -5.0672  -2.9925  -0.2201
 8KG  O25  O  OH1   0  -0.658   5.0266   1.9532  -0.0846
 8KG  H52  H  HOH1  0   0.456   5.3563   2.2603  -0.9349

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
 8KG  O21  C8   single    1.413  0.020  1.413
 8KG  C8   C5   single    1.526  0.020  1.526
 8KG  C8   C9   single    1.532  0.020  1.532
 8KG  C5   C6   single    1.530  0.020  1.530
 8KG  C5   C4   single    1.528  0.020  1.528
 8KG  C6   C1   single    1.533  0.020  1.533
 8KG  C4   C3   single    1.533  0.020  1.533
 8KG  C9   C7   single    1.527  0.020  1.527
 8KG  C9   C10  single    1.528  0.020  1.528
 8KG  C7   C1   single    1.534  0.020  1.534
 8KG  C1   C2   single    1.555  0.020  1.555
 8KG  C10  C3   single    1.532  0.020  1.532
 8KG  C3   C2   single    1.550  0.020  1.550
 8KG  C2   C11  single    1.532  0.020  1.532
 8KG  C2   C12  single    1.555  0.020  1.555
 8KG  C13  C11  aromatic  1.396  0.020  1.396
 8KG  C13  C14  aromatic  1.388  0.020  1.388
 8KG  C11  C17  aromatic  1.395  0.020  1.395
 8KG  C14  C15  aromatic  1.387  0.020  1.387
 8KG  C17  C16  aromatic  1.389  0.020  1.389
 8KG  C15  C16  aromatic  1.387  0.020  1.387
 8KG  C12  C18  single    1.512  0.020  1.512
 8KG  C18  O20  double    1.229  0.020  1.229
 8KG  C18  N19  single    1.334  0.020  1.334
 8KG  N19  C22  single    1.450  0.020  1.450
 8KG  N19  C24  single    1.456  0.020  1.456
 8KG  C22  C23  single    1.539  0.020  1.539
 8KG  C24  C23  single    1.549  0.020  1.549
 8KG  C23  O25  single    1.392  0.020  1.392
 8KG  C13  H41  single    0.930  0.020  1.080
 8KG  C17  H45  single    0.930  0.020  1.080
 8KG  C16  H44  single    0.930  0.020  1.080
 8KG  C15  H43  single    0.930  0.020  1.080
 8KG  C22  H48  single    0.970  0.020  1.090
 8KG  C22  H47  single    0.970  0.020  1.090
 8KG  C23  H49  single    0.970  0.020  1.090
 8KG  C24  H50  single    0.970  0.020  1.090
 8KG  C24  H51  single    0.970  0.020  1.090
 8KG  C12  H39  single    0.970  0.020  1.090
 8KG  C12  H40  single    0.970  0.020  1.090
 8KG  C1   H26  single    0.970  0.020  1.090
 8KG  C3   H27  single    0.970  0.020  1.090
 8KG  C4   H28  single    0.970  0.020  1.090
 8KG  C4   H29  single    0.970  0.020  1.090
 8KG  C5   H30  single    0.970  0.020  1.090
 8KG  C6   H32  single    0.970  0.020  1.090
 8KG  C6   H31  single    0.970  0.020  1.090
 8KG  C7   H33  single    0.970  0.020  1.090
 8KG  C7   H34  single    0.970  0.020  1.090
 8KG  C8   H35  single    0.970  0.020  1.090
 8KG  C9   H36  single    0.970  0.020  1.090
 8KG  C10  H38  single    0.970  0.020  1.090
 8KG  C10  H37  single    0.970  0.020  1.090
 8KG  C14  H42  single    0.930  0.020  1.080
 8KG  O21  H46  single    0.850  0.020  0.980
 8KG  O25  H52  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
 8KG  H41  C13  C14  117.90  3.000
 8KG  H41  C13  C11  120.50  3.000
 8KG  C14  C13  C11  121.61  3.000
 8KG  O20  C18  N19  120.57  3.000
 8KG  N19  C18  C12  117.11  3.000
 8KG  O20  C18  C12  122.29  3.000
 8KG  H45  C17  C11  120.35  3.000
 8KG  H45  C17  C16  118.06  3.000
 8KG  C11  C17  C16  121.59  3.000
 8KG  H44  C16  C15  120.19  3.000
 8KG  H44  C16  C17  119.42  3.000
 8KG  C15  C16  C17  120.39  3.000
 8KG  H43  C15  C14  120.46  3.000
 8KG  H43  C15  C16  120.62  3.000
 8KG  C14  C15  C16  118.92  3.000
 8KG  H47  C22  H48  109.16  3.000
 8KG  H47  C22  N19  113.38  3.000
 8KG  H48  C22  N19  114.87  3.000
 8KG  H47  C22  C23  113.41  3.000
 8KG  H48  C22  C23  116.60  3.000
 8KG  N19  C22  C23   88.29  3.000
 8KG  H49  C23  O25  112.10  3.000
 8KG  H49  C23  C24  111.55  3.000
 8KG  O25  C23  C24  117.79  3.000
 8KG  H49  C23  C22  112.10  3.000
 8KG  O25  C23  C22  113.24  3.000
 8KG  C24  C23  C22   87.96  3.000
 8KG  H51  C24  H50  109.76  3.000
 8KG  H51  C24  N19  114.84  3.000
 8KG  H50  C24  N19  113.49  3.000
 8KG  H51  C24  C23  116.65  3.000
 8KG  H50  C24  C23  113.02  3.000
 8KG  N19  C24  C23   87.72  3.000
 8KG  C2   C11  C17  121.31  3.000
 8KG  C17  C11  C13  117.13  3.000
 8KG  C2   C11  C13  121.34  3.000
 8KG  H40  C12  H39  106.46  3.000
 8KG  H40  C12  C2   110.68  3.000
 8KG  H39  C12  C2   107.72  3.000
 8KG  H40  C12  C18  106.26  3.000
 8KG  H39  C12  C18  110.72  3.000
 8KG  C2   C12  C18  114.72  3.000
 8KG  H26  C1   C7   107.76  3.000
 8KG  H26  C1   C6   109.55  3.000
 8KG  C7   C1   C6   107.58  3.000
 8KG  H26  C1   C2   109.88  3.000
 8KG  C7   C1   C2   111.71  3.000
 8KG  C6   C1   C2   110.29  3.000
 8KG  C3   C2   C1   106.08  3.000
 8KG  C3   C2   C12  112.90  3.000
 8KG  C1   C2   C12  108.91  3.000
 8KG  C12  C2   C11  105.15  3.000
 8KG  C3   C2   C11  112.02  3.000
 8KG  C1   C2   C11  111.85  3.000
 8KG  H27  C3   C10  107.70  3.000
 8KG  H27  C3   C4   109.30  3.000
 8KG  C10  C3   C4   108.02  3.000
 8KG  H27  C3   C2   110.31  3.000
 8KG  C10  C3   C2   111.23  3.000
 8KG  C4   C3   C2   110.21  3.000
 8KG  H29  C4   H28  106.37  3.000
 8KG  H29  C4   C5   109.62  3.000
 8KG  H28  C4   C5   110.39  3.000
 8KG  H29  C4   C3   111.16  3.000
 8KG  H28  C4   C3   109.13  3.000
 8KG  C5   C4   C3   110.12  3.000
 8KG  H30  C5   C8   109.27  3.000
 8KG  H30  C5   C6   109.72  3.000
 8KG  C8   C5   C6   110.96  3.000
 8KG  H30  C5   C4   109.52  3.000
 8KG  C6   C5   C4   108.69  3.000
 8KG  C8   C5   C4   108.66  3.000
 8KG  H31  C6   H32  106.24  3.000
 8KG  H31  C6   C5   110.90  3.000
 8KG  H32  C6   C5   109.23  3.000
 8KG  H31  C6   C1   109.58  3.000
 8KG  H32  C6   C1   111.01  3.000
 8KG  C5   C6   C1   109.84  3.000
 8KG  H34  C7   H33  105.69  3.000
 8KG  H34  C7   C9   110.26  3.000
 8KG  H33  C7   C9   110.24  3.000
 8KG  H34  C7   C1   111.86  3.000
 8KG  H33  C7   C1   108.62  3.000
 8KG  C9   C7   C1   110.07  3.000
 8KG  H35  C8   O21  109.94  3.000
 8KG  H35  C8   C9   108.17  3.000
 8KG  O21  C8   C9   112.81  3.000
 8KG  H35  C8   C5   108.34  3.000
 8KG  C9   C8   C5   108.82  3.000
 8KG  O21  C8   C5   108.66  3.000
 8KG  H36  C9   C10  109.40  3.000
 8KG  H36  C9   C8   109.30  3.000
 8KG  C10  C9   C8   108.54  3.000
 8KG  H36  C9   C7   110.09  3.000
 8KG  C10  C9   C7   109.35  3.000
 8KG  C8   C9   C7   110.12  3.000
 8KG  H37  C10  H38  105.98  3.000
 8KG  H37  C10  C9   110.14  3.000
 8KG  H38  C10  C9   110.59  3.000
 8KG  H37  C10  C3   108.76  3.000
 8KG  H38  C10  C3   111.10  3.000
 8KG  C9   C10  C3   110.16  3.000
 8KG  H42  C14  C15  120.19  3.000
 8KG  H42  C14  C13  119.44  3.000
 8KG  C15  C14  C13  120.36  3.000
 8KG  C24  N19  C22   95.08  3.000
 8KG  C24  N19  C18  136.05  3.000
 8KG  C22  N19  C18  128.66  3.000
 8KG  H46  O21  C8   108.12  3.000
 8KG  H52  O25  C23  108.60  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
 8KG  CONST_01  C16  C17  C11  C13     0.00   0.0  0
 8KG  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 8KG  CONST_03  C14  C13  C11  C17     0.00   0.0  0
 8KG  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 8KG  CONST_05  C11  C13  C14  C15     0.00   0.0  0
 8KG  CONST_06  C11  C17  C16  C15     0.00   0.0  0
 8KG  CONST_07  C2   C11  C17  C16   180.00   0.0  0
 8KG  CONST_08  C14  C13  C11  C2    180.00   0.0  0
 8KG  CONST_09  H45  C17  C11  C13   180.00   0.0  0
 8KG  CONST_10  H43  C15  C14  C13   180.00   0.0  0
 8KG  CONST_11  H41  C13  C11  C17   180.00   0.0  0
 8KG  CONST_12  H42  C14  C15  C16   180.00   0.0  0
 8KG  CONST_13  H44  C16  C17  C11   180.00   0.0  0
 8KG  CONST_14  C12  C18  N19  C22   180.00   0.0  0
 8KG  CONST_15  O20  C18  N19  C22     0.00   0.0  0
 8KG  CONST_16  C12  C18  N19  C24     0.00   0.0  0
 8KG  CONST_17  O20  C18  N19  C24   180.00   0.0  0
 8KG  Var_01    C23  C24  N19  C22     7.56  30.0  1
 8KG  Var_02    N19  C18  C12  C2   -105.42  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
 8KG  chir_01  C23  C22  C24  O25  negativ
 8KG  chir_02  C1   C6   C7   C2   positiv
 8KG  chir_03  C2   C11  C3   C1   negativ
 8KG  chir_04  C3   C4   C10  C2   negativ
 8KG  chir_05  C5   C4   C6   C8   negativ
 8KG  chir_06  C8   O21  C5   C9   positiv
 8KG  chir_07  C9   C10  C7   C8   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
 8KG  plan-1  C13  0.020
 8KG  plan-1  C17  0.020
 8KG  plan-1  C16  0.020
 8KG  plan-1  C15  0.020
 8KG  plan-1  C11  0.020
 8KG  plan-1  C2   0.020
 8KG  plan-1  C14  0.020
 8KG  plan-1  H41  0.020
 8KG  plan-1  H45  0.020
 8KG  plan-1  H44  0.020
 8KG  plan-1  H43  0.020
 8KG  plan-1  H42  0.020
 8KG  plan-2  C18  0.020
 8KG  plan-2  C22  0.020
 8KG  plan-2  C24  0.020
 8KG  plan-2  C12  0.020
 8KG  plan-2  N19  0.020
 8KG  plan-2  O20  0.020

