# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:49:29 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: [(1R,5S)-8-phenethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4
#
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
 V37  V37  '[(1R,5S)-8-phenethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate'  ligand  50  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_V37
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
 V37  O2    O  O     0  -0.453   3.7653  -1.7193   1.4445
 V37  C1    C  C     0   0.608   3.5898  -0.9180   0.5564
 V37  C2    C  CR6   0  -0.093   4.5935   0.1113   0.1754
 V37  C7    C  CR16  0  -0.275   4.3578   1.0446  -0.8335
 V37  C6    C  CR16  0  -0.241   5.3267   1.9849  -1.1496
 V37  C5    C  CR16  0  -0.245   6.5357   1.9989  -0.4663
 V37  C4    C  CR16  0  -0.241   6.7748   1.0710   0.5396
 V37  C3    C  CR16  0  -0.258   5.8075   0.1323   0.8603
 V37  O1    O  O2    0  -0.468   2.4992  -0.8573  -0.1853
 V37  C8    C  CH1   0  -0.005   1.4183  -1.7827   0.0655
 V37  C12   C  CH2   0  -0.443   0.5532  -1.3096   1.2334
 V37  C11   C  CH1   0  -0.135  -0.4985  -0.2826   0.8205
 V37  C13   C  CH2   0  -0.460   0.0991   0.9812   0.1601
 V37  C14   C  CH2   0  -0.471   0.1290   0.6269  -1.3398
 V37  C10   C  CH1   0  -0.130  -0.4467  -0.8056  -1.3808
 V37  C9    C  CH2   0  -0.432   0.6152  -1.8934  -1.2274
 V37  N     N  NT    0  -0.413  -1.3305  -0.8937  -0.2182
 V37  C15   C  CH2   0  -0.262  -2.6137  -0.2373  -0.3996
 V37  C16   C  CH2   0  -0.519  -3.6325  -0.7059   0.6403
 V37  C17   C  CR6   0   0.128  -4.9656  -0.0435   0.4357
 V37  C22   C  CR16  0  -0.310  -5.2691   1.1634   1.0619
 V37  C21   C  CR16  0  -0.240  -6.4847   1.7974   0.8394
 V37  C20   C  CR16  0  -0.274  -7.4196   1.2315  -0.0177
 V37  C19   C  CR16  0  -0.240  -7.1284   0.0292  -0.6495
 V37  C18   C  CR16  0  -0.309  -5.9113  -0.5997  -0.4236
 V37  H7    H  HCR6  0   0.275   3.4233   1.0459  -1.3774
 V37  H3    H  HCR6  0   0.263   5.9951  -0.5886   1.6446
 V37  H6    H  HCR6  0   0.265   5.1386   2.7074  -1.9326
 V37  H5    H  HCR6  0   0.267   7.2915   2.7315  -0.7180
 V37  H4    H  HCR6  0   0.264   7.7154   1.0784   1.0739
 V37  H8    H  HCH1  0   0.258   1.8557  -2.7544   0.3021
 V37  H121  H  HCH2  0   0.243   0.0321  -2.1824   1.6337
 V37  H122  H  HCH2  0   0.248   1.1734  -0.9202   2.0429
 V37  H91C  H  HCH2  0   0.245   1.2912  -1.9042  -2.0855
 V37  H92C  H  HCH2  0   0.242   0.1057  -2.8600  -1.2170
 V37  H11   H  HCH1  0   0.241  -1.0980  -0.0351   1.6986
 V37  H131  H  HCH2  0   0.237  -0.5505   1.8392   0.3400
 V37  H132  H  HCH2  0   0.238   1.0775   1.2401   0.5632
 V37  H141  H  HCH2  0   0.238  -0.5117   1.3024  -1.9091
 V37  H142  H  HCH2  0   0.248   1.1234   0.6945  -1.7799
 V37  H10   H  HCH1  0   0.240  -1.0104  -0.9958  -2.2968
 V37  H151  H  HCH2  0   0.205  -2.5524   0.8620  -0.3726
 V37  H152  H  HCH2  0   0.234  -2.9893  -0.4979  -1.3931
 V37  H161  H  HCH2  0   0.240  -3.7330  -1.7910   0.5655
 V37  H162  H  HCH2  0   0.242  -3.2664  -0.4881   1.6472
 V37  H22   H  HCR6  0   0.245  -4.5489   1.6114   1.7371
 V37  H18   H  HCR6  0   0.246  -5.6938  -1.5401  -0.9172
 V37  H21   H  HCR6  0   0.253  -6.7029   2.7334   1.3376
 V37  H20   H  HCR6  0   0.253  -8.3694   1.7215  -0.1897
 V37  H19   H  HCR6  0   0.252  -7.8507  -0.4218  -1.3180

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
 V37  N    C10   single    1.463  0.020  1.463
 V37  N    C11   single    1.464  0.020  1.464
 V37  N    C15   single    1.453  0.020  1.453
 V37  C1   O1    single    1.320  0.020  1.320
 V37  C1   C2    single    1.487  0.020  1.487
 V37  C1   O2    double    1.209  0.020  1.209
 V37  O1   C8    single    1.445  0.020  1.445
 V37  C2   C3    aromatic  1.394  0.020  1.394
 V37  C2   C7    aromatic  1.394  0.020  1.394
 V37  C3   C4    aromatic  1.386  0.020  1.386
 V37  C4   C5    aromatic  1.389  0.020  1.389
 V37  C5   C6    aromatic  1.389  0.020  1.389
 V37  C6   C7    aromatic  1.387  0.020  1.387
 V37  C8   C9    single    1.526  0.020  1.526
 V37  C8   C12   single    1.528  0.020  1.528
 V37  C9   C10   single    1.528  0.020  1.528
 V37  C10  C14   single    1.544  0.020  1.544
 V37  C11  C12   single    1.527  0.020  1.527
 V37  C11  C13   single    1.546  0.020  1.546
 V37  C13  C14   single    1.542  0.020  1.542
 V37  C15  C16   single    1.529  0.020  1.529
 V37  C16  C17   single    1.503  0.020  1.503
 V37  C17  C18   aromatic  1.394  0.020  1.394
 V37  C17  C22   aromatic  1.393  0.020  1.393
 V37  C18  C19   aromatic  1.388  0.020  1.388
 V37  C19  C20   aromatic  1.389  0.020  1.389
 V37  C20  C21   aromatic  1.389  0.020  1.389
 V37  C21  C22   aromatic  1.389  0.020  1.389
 V37  C7   H7    single    0.930  0.020  1.080
 V37  C3   H3    single    0.930  0.020  1.080
 V37  C6   H6    single    0.930  0.020  1.080
 V37  C5   H5    single    0.930  0.020  1.080
 V37  C4   H4    single    0.930  0.020  1.080
 V37  C8   H8    single    0.970  0.020  1.090
 V37  C12  H121  single    0.970  0.020  1.090
 V37  C12  H122  single    0.970  0.020  1.090
 V37  C9   H91C  single    0.970  0.020  1.090
 V37  C9   H92C  single    0.970  0.020  1.090
 V37  C11  H11   single    0.970  0.020  1.090
 V37  C13  H131  single    0.970  0.020  1.090
 V37  C13  H132  single    0.970  0.020  1.090
 V37  C14  H141  single    0.970  0.020  1.090
 V37  C14  H142  single    0.970  0.020  1.090
 V37  C10  H10   single    0.970  0.020  1.090
 V37  C15  H151  single    0.970  0.020  1.090
 V37  C15  H152  single    0.970  0.020  1.090
 V37  C16  H161  single    0.970  0.020  1.090
 V37  C16  H162  single    0.970  0.020  1.090
 V37  C22  H22   single    0.930  0.020  1.080
 V37  C18  H18   single    0.930  0.020  1.080
 V37  C21  H21   single    0.930  0.020  1.080
 V37  C20  H20   single    0.930  0.020  1.080
 V37  C19  H19   single    0.930  0.020  1.080

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
 V37  O1    C1   C2    112.44  3.000
 V37  C2    C1   O2    123.29  3.000
 V37  O1    C1   O2    124.27  3.000
 V37  C3    C2   C7    119.51  3.000
 V37  C7    C2   C1    122.31  3.000
 V37  C3    C2   C1    118.18  3.000
 V37  H7    C7   C6    119.23  3.000
 V37  H7    C7   C2    120.72  3.000
 V37  C6    C7   C2    120.05  3.000
 V37  H6    C6   C5    120.04  3.000
 V37  H6    C6   C7    119.76  3.000
 V37  C5    C6   C7    120.19  3.000
 V37  H5    C5   C4    120.02  3.000
 V37  H5    C5   C6    120.02  3.000
 V37  C4    C5   C6    119.96  3.000
 V37  H4    C4   C3    119.82  3.000
 V37  H4    C4   C5    120.18  3.000
 V37  C3    C4   C5    120.00  3.000
 V37  H3    C3   C4    119.88  3.000
 V37  H3    C3   C2    119.82  3.000
 V37  C4    C3   C2    120.30  3.000
 V37  C8    O1   C1    119.41  3.000
 V37  H8    C8   C9    109.27  3.000
 V37  H8    C8   C12   109.68  3.000
 V37  C9    C8   C12   111.84  3.000
 V37  H8    C8   O1    107.93  3.000
 V37  C12   C8   O1    110.97  3.000
 V37  C9    C8   O1    107.04  3.000
 V37  H122  C12  H121  106.52  3.000
 V37  H122  C12  C11   110.60  3.000
 V37  H121  C12  C11   107.93  3.000
 V37  H122  C12  C8    110.83  3.000
 V37  H121  C12  C8    107.62  3.000
 V37  C11   C12  C8    113.04  3.000
 V37  H11   C11  N     110.67  3.000
 V37  H11   C11  C13   111.75  3.000
 V37  N     C11  C13   104.94  3.000
 V37  H11   C11  C12   108.26  3.000
 V37  C13   C11  C12   113.52  3.000
 V37  N     C11  C12   107.60  3.000
 V37  H132  C13  H131  106.67  3.000
 V37  H132  C13  C14   113.41  3.000
 V37  H131  C13  C14   110.65  3.000
 V37  H132  C13  C11   112.54  3.000
 V37  H131  C13  C11   110.01  3.000
 V37  C14   C13  C11   103.60  3.000
 V37  H142  C14  H141  106.66  3.000
 V37  H142  C14  C10   112.77  3.000
 V37  H141  C14  C10   109.97  3.000
 V37  H142  C14  C13   113.35  3.000
 V37  H141  C14  C13   110.73  3.000
 V37  C10   C14  C13   103.40  3.000
 V37  H10   C10  N     110.13  3.000
 V37  H10   C10  C9    108.60  3.000
 V37  N     C10  C9    107.29  3.000
 V37  H10   C10  C14   112.09  3.000
 V37  C9    C10  C14   113.49  3.000
 V37  N     C10  C14   105.07  3.000
 V37  H92C  C9   H91C  106.69  3.000
 V37  H92C  C9   C10   107.86  3.000
 V37  H91C  C9   C10   110.99  3.000
 V37  H92C  C9   C8    107.55  3.000
 V37  H91C  C9   C8    109.91  3.000
 V37  C10   C9   C8    113.53  3.000
 V37  C15   N    C10   114.02  3.000
 V37  C15   N    C11   113.70  3.000
 V37  C10   N    C11   101.26  3.000
 V37  H152  C15  H151  106.21  3.000
 V37  H152  C15  C16   108.42  3.000
 V37  H151  C15  C16   109.04  3.000
 V37  H152  C15  N     108.01  3.000
 V37  H151  C15  N     113.50  3.000
 V37  C16   C15  N     111.41  3.000
 V37  H162  C16  H161  106.96  3.000
 V37  H162  C16  C17   109.55  3.000
 V37  H161  C16  C17   110.31  3.000
 V37  H162  C16  C15   110.00  3.000
 V37  H161  C16  C15   108.60  3.000
 V37  C17   C16  C15   111.31  3.000
 V37  C18   C17  C22   118.36  3.000
 V37  C22   C17  C16   120.93  3.000
 V37  C18   C17  C16   120.67  3.000
 V37  H22   C22  C21   119.51  3.000
 V37  H22   C22  C17   119.55  3.000
 V37  C21   C22  C17   120.93  3.000
 V37  H21   C21  C20   120.04  3.000
 V37  H21   C21  C22   119.82  3.000
 V37  C20   C21  C22   120.14  3.000
 V37  H20   C20  C19   120.23  3.000
 V37  H20   C20  C21   120.28  3.000
 V37  C19   C20  C21   119.49  3.000
 V37  H19   C19  C18   119.78  3.000
 V37  H19   C19  C20   120.10  3.000
 V37  C18   C19  C20   120.12  3.000
 V37  H18   C18  C19   119.65  3.000
 V37  H18   C18  C17   119.39  3.000
 V37  C19   C18  C17   120.96  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
 V37  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 V37  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 V37  CONST_03  C4   C3   C2   C7      0.00   0.0  0
 V37  CONST_04  C4   C5   C6   C7      0.00   0.0  0
 V37  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 V37  CONST_06  C3   C2   C7   C6      0.00   0.0  0
 V37  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 V37  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 V37  CONST_09  C19  C18  C17  C22     0.00   0.0  0
 V37  CONST_10  C19  C20  C21  C22     0.00   0.0  0
 V37  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 V37  CONST_12  C18  C17  C22  C21     0.00   0.0  0
 V37  CONST_13  C4   C3   C2   C1    180.00   0.0  0
 V37  CONST_14  C6   C7   C2   C1    180.00   0.0  0
 V37  CONST_15  C19  C18  C17  C16   180.00   0.0  0
 V37  CONST_16  C21  C22  C17  C16   180.00   0.0  0
 V37  CONST_17  H4   C4   C3   C2    180.00   0.0  0
 V37  CONST_18  H6   C6   C7   C2    180.00   0.0  0
 V37  CONST_19  H3   C3   C2   C7    180.00   0.0  0
 V37  CONST_20  H5   C5   C6   C7    180.00   0.0  0
 V37  CONST_21  H7   C7   C6   C5    180.00   0.0  0
 V37  CONST_22  H19  C19  C18  C17   180.00   0.0  0
 V37  CONST_23  H21  C21  C22  C17   180.00   0.0  0
 V37  CONST_24  H18  C18  C17  C22   180.00   0.0  0
 V37  CONST_25  H20  C20  C21  C22   180.00   0.0  0
 V37  CONST_26  H22  C22  C21  C20   180.00   0.0  0
 V37  Var_01    C10  C14  C13  C11    -0.32  30.0  3
 V37  Var_02    C3   C2   C1   O2      1.38  30.0  2
 V37  Var_03    C16  C15  N    C11   -81.73  30.0  3
 V37  Var_04    C17  C16  C15  N    -179.01  30.0  3
 V37  Var_05    C18  C17  C16  C15    87.84  30.0  2

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
 V37  chir_01  C8   O1  C9   C12  positiv
 V37  chir_02  C11  N   C13  C12  positiv
 V37  chir_03  C10  N   C9   C14  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
 V37  plan-1  C1   0.020
 V37  plan-1  C2   0.020
 V37  plan-1  C7   0.020
 V37  plan-1  C6   0.020
 V37  plan-1  C5   0.020
 V37  plan-1  C4   0.020
 V37  plan-1  C3   0.020
 V37  plan-1  H7   0.020
 V37  plan-1  H3   0.020
 V37  plan-1  H6   0.020
 V37  plan-1  H5   0.020
 V37  plan-1  H4   0.020
 V37  plan-2  C16  0.020
 V37  plan-2  C17  0.020
 V37  plan-2  C22  0.020
 V37  plan-2  C21  0.020
 V37  plan-2  C20  0.020
 V37  plan-2  C19  0.020
 V37  plan-2  C18  0.020
 V37  plan-2  H22  0.020
 V37  plan-2  H18  0.020
 V37  plan-2  H21  0.020
 V37  plan-2  H20  0.020
 V37  plan-2  H19  0.020
 V37  plan-3  O2   0.020
 V37  plan-3  C1   0.020
 V37  plan-3  C2   0.020
 V37  plan-3  O1   0.020

