# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 14:51:46 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)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
 CXQ  CXQ  (1~{S},5~{R})-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane  ligand  48  23  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CXQ
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
 CXQ  C17  C  CH3   0  -0.527   5.3917  -0.4195  -0.0175
 CXQ  N1   N  NT    0  -0.401   4.0112  -0.8230  -0.1884
 CXQ  C3   C  CH1   0  -0.130   3.2425  -0.7920   1.0564
 CXQ  C12  C  CH2   0  -0.460   2.9417   0.7035   1.3038
 CXQ  C13  C  CH2   0  -0.458   2.9275   1.3067  -0.1148
 CXQ  C2   C  CH1   0  -0.126   3.2396   0.0959  -1.0259
 CXQ  C8   C  CH2   0  -0.430   1.9877  -1.6361   0.8363
 CXQ  C6   C  CH1   0   0.022   1.1222  -1.1416  -0.3217
 CXQ  C7   C  CH2   0  -0.431   1.9870  -0.6469  -1.4869
 CXQ  O1   O  O2    0  -0.489   0.2759  -0.1148   0.1788
 CXQ  C1   C  CH1   0  -0.055  -0.8832   0.1299  -0.5623
 CXQ  C5   C  CR6   0   0.113  -1.9035  -0.9837  -0.4017
 CXQ  C19  C  CR16  0  -0.317  -2.6446  -1.4237  -1.4916
 CXQ  C23  C  CR16  0  -0.240  -3.6097  -2.4126  -1.3406
 CXQ  C26  C  CR16  0  -0.268  -3.8338  -2.9790  -0.0941
 CXQ  C21  C  CR16  0  -0.239  -3.0893  -2.5496   0.9992
 CXQ  C9   C  CR16  0  -0.291  -2.1323  -1.5574   0.8471
 CXQ  C10  C  CR16  0  -0.298  -2.2976   2.1617  -0.9618
 CXQ  C22  C  CR16  0  -0.241  -2.9024   3.3401  -0.5480
 CXQ  C25  C  CR16  0  -0.270  -2.6940   3.8141   0.7410
 CXQ  C24  C  CR16  0  -0.237  -1.8764   3.1004   1.6068
 CXQ  C18  C  CR16  0  -0.319  -1.2718   1.9201   1.1923
 CXQ  C4   C  CR6   0   0.104  -1.4804   1.4395  -0.0970
 CXQ  H1   H  HCH3  0   0.230   5.8873  -1.1044   0.6724
 CXQ  H2   H  HCH3  0   0.230   5.9154  -0.4824  -0.9730
 CXQ  H3   H  HCH3  0   0.198   5.5369   0.5988   0.3700
 CXQ  H5   H  HCH1  0   0.232   3.8247  -1.2357   1.8681
 CXQ  H6   H  HCH2  0   0.241   2.0060   0.8548   1.8400
 CXQ  H7   H  HCH2  0   0.230   3.7319   1.1525   1.9083
 CXQ  H8   H  HCH2  0   0.240   1.9772   1.7765  -0.3630
 CXQ  H9   H  HCH2  0   0.229   3.6976   2.0723  -0.2230
 CXQ  H10  H  HCH1  0   0.231   3.8222   0.3830  -1.9049
 CXQ  H11  H  HCH2  0   0.230   2.3088  -2.6568   0.6148
 CXQ  H12  H  HCH2  0   0.235   1.3837  -1.6820   1.7456
 CXQ  H13  H  HCH1  0   0.225   0.5028  -1.9767  -0.6731
 CXQ  H14  H  HCH2  0   0.235   1.3978  -0.0212  -2.1632
 CXQ  H15  H  HCH2  0   0.230   2.3053  -1.5141  -2.0716
 CXQ  H16  H  HCH1  0   0.241  -0.6585   0.2268  -1.6357
 CXQ  H17  H  HCR6  0   0.248  -2.4672  -0.9944  -2.4712
 CXQ  H18  H  HCR6  0   0.255  -4.1802  -2.7440  -2.1988
 CXQ  H19  H  HCR6  0   0.256  -4.5808  -3.7530   0.0252
 CXQ  H20  H  HCR6  0   0.254  -3.2556  -2.9904   1.9739
 CXQ  H21  H  HCR6  0   0.251  -1.5593  -1.2311   1.7065
 CXQ  H23  H  HCR6  0   0.255  -3.5337   3.8898  -1.2341
 CXQ  H24  H  HCR6  0   0.254  -3.1617   4.7346   1.0656
 CXQ  H25  H  HCR6  0   0.254  -1.7051   3.4629   2.6125
 CXQ  H26  H  HCR6  0   0.255  -0.6336   1.3813   1.8795
 CXQ  H22  H  HCR6  0   0.248  -2.4618   1.8033  -1.9719

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
 CXQ  C26  C21  aromatic  1.391  0.020  1.391
 CXQ  C26  C23  aromatic  1.387  0.020  1.387
 CXQ  C21  C9   aromatic  1.387  0.020  1.387
 CXQ  C23  C19  aromatic  1.390  0.020  1.390
 CXQ  C9   C5   aromatic  1.393  0.020  1.393
 CXQ  C19  C5   aromatic  1.389  0.020  1.389
 CXQ  C5   C1   single    1.519  0.020  1.519
 CXQ  C10  C22  aromatic  1.388  0.020  1.388
 CXQ  C10  C4   aromatic  1.392  0.020  1.392
 CXQ  C22  C25  aromatic  1.389  0.020  1.389
 CXQ  C1   C4   single    1.513  0.020  1.513
 CXQ  C1   O1   single    1.397  0.020  1.397
 CXQ  C4   C18  aromatic  1.392  0.020  1.392
 CXQ  O1   C6   single    1.422  0.020  1.422
 CXQ  C25  C24  aromatic  1.388  0.020  1.388
 CXQ  C18  C24  aromatic  1.389  0.020  1.389
 CXQ  C6   C8   single    1.528  0.020  1.528
 CXQ  C6   C7   single    1.533  0.020  1.533
 CXQ  C8   C3   single    1.528  0.020  1.528
 CXQ  C7   C2   single    1.528  0.020  1.528
 CXQ  C3   N1   single    1.463  0.020  1.463
 CXQ  C3   C12  single    1.545  0.020  1.545
 CXQ  C2   N1   single    1.463  0.020  1.463
 CXQ  C2   C13  single    1.547  0.020  1.547
 CXQ  N1   C17  single    1.448  0.020  1.448
 CXQ  C12  C13  single    1.542  0.020  1.542
 CXQ  C17  H1   single    0.970  0.020  1.090
 CXQ  C17  H2   single    0.970  0.020  1.090
 CXQ  C17  H3   single    0.970  0.020  1.090
 CXQ  C3   H5   single    0.970  0.020  1.090
 CXQ  C12  H6   single    0.970  0.020  1.090
 CXQ  C12  H7   single    0.970  0.020  1.090
 CXQ  C13  H8   single    0.970  0.020  1.090
 CXQ  C13  H9   single    0.970  0.020  1.090
 CXQ  C2   H10  single    0.970  0.020  1.090
 CXQ  C8   H11  single    0.970  0.020  1.090
 CXQ  C8   H12  single    0.970  0.020  1.090
 CXQ  C6   H13  single    0.970  0.020  1.090
 CXQ  C7   H14  single    0.970  0.020  1.090
 CXQ  C7   H15  single    0.970  0.020  1.090
 CXQ  C1   H16  single    0.970  0.020  1.090
 CXQ  C19  H17  single    0.930  0.020  1.080
 CXQ  C23  H18  single    0.930  0.020  1.080
 CXQ  C26  H19  single    0.930  0.020  1.080
 CXQ  C21  H20  single    0.930  0.020  1.080
 CXQ  C9   H21  single    0.930  0.020  1.080
 CXQ  C10  H22  single    0.930  0.020  1.080
 CXQ  C22  H23  single    0.930  0.020  1.080
 CXQ  C25  H24  single    0.930  0.020  1.080
 CXQ  C24  H25  single    0.930  0.020  1.080
 CXQ  C18  H26  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
 CXQ  H3   C17  H2   107.38  3.000
 CXQ  H3   C17  H1   107.38  3.000
 CXQ  H2   C17  H1   107.42  3.000
 CXQ  H3   C17  N1   115.19  3.000
 CXQ  H2   C17  N1   109.75  3.000
 CXQ  H1   C17  N1   109.43  3.000
 CXQ  C2   N1   C3   101.33  3.000
 CXQ  C2   N1   C17  113.28  3.000
 CXQ  C3   N1   C17  113.23  3.000
 CXQ  H5   C3   C8   108.67  3.000
 CXQ  H5   C3   C12  112.19  3.000
 CXQ  C8   C3   C12  113.43  3.000
 CXQ  H5   C3   N1   110.08  3.000
 CXQ  C12  C3   N1   105.01  3.000
 CXQ  C8   C3   N1   107.28  3.000
 CXQ  H7   C12  H6   106.99  3.000
 CXQ  H7   C12  C13  110.81  3.000
 CXQ  H6   C12  C13  113.01  3.000
 CXQ  H7   C12  C3   110.23  3.000
 CXQ  H6   C12  C3   112.37  3.000
 CXQ  C13  C12  C3   103.48  3.000
 CXQ  H9   C13  H8   106.90  3.000
 CXQ  H9   C13  C2   110.39  3.000
 CXQ  H8   C13  C2   112.31  3.000
 CXQ  H9   C13  C12  111.05  3.000
 CXQ  H8   C13  C12  112.75  3.000
 CXQ  C2   C13  C12  103.52  3.000
 CXQ  H10  C2   C7   108.79  3.000
 CXQ  H10  C2   C13  112.06  3.000
 CXQ  C7   C2   C13  113.14  3.000
 CXQ  H10  C2   N1   110.13  3.000
 CXQ  C13  C2   N1   105.12  3.000
 CXQ  C7   C2   N1   107.44  3.000
 CXQ  H12  C8   H11  106.97  3.000
 CXQ  H12  C8   C6   109.34  3.000
 CXQ  H11  C8   C6   108.36  3.000
 CXQ  H12  C8   C3   110.93  3.000
 CXQ  H11  C8   C3   107.69  3.000
 CXQ  C6   C8   C3   113.30  3.000
 CXQ  H13  C6   O1   109.05  3.000
 CXQ  H13  C6   C7   108.69  3.000
 CXQ  O1   C6   C7   111.74  3.000
 CXQ  H13  C6   C8   108.42  3.000
 CXQ  C7   C6   C8   111.16  3.000
 CXQ  O1   C6   C8   107.70  3.000
 CXQ  H15  C7   H14  106.26  3.000
 CXQ  H15  C7   C6   108.35  3.000
 CXQ  H14  C7   C6   110.53  3.000
 CXQ  H15  C7   C2   107.97  3.000
 CXQ  H14  C7   C2   110.50  3.000
 CXQ  C6   C7   C2   112.96  3.000
 CXQ  C1   O1   C6   115.69  3.000
 CXQ  H16  C1   C4   107.71  3.000
 CXQ  H16  C1   C5   107.74  3.000
 CXQ  C4   C1   C5   109.70  3.000
 CXQ  H16  C1   O1   111.30  3.000
 CXQ  C4   C1   O1   108.41  3.000
 CXQ  C5   C1   O1   111.88  3.000
 CXQ  C9   C5   C19  119.02  3.000
 CXQ  C19  C5   C1   120.50  3.000
 CXQ  C9   C5   C1   120.46  3.000
 CXQ  H17  C19  C23  119.57  3.000
 CXQ  H17  C19  C5   119.74  3.000
 CXQ  C23  C19  C5   120.69  3.000
 CXQ  H18  C23  C26  120.15  3.000
 CXQ  H18  C23  C19  119.83  3.000
 CXQ  C26  C23  C19  120.02  3.000
 CXQ  H19  C26  C21  120.25  3.000
 CXQ  H19  C26  C23  120.16  3.000
 CXQ  C21  C26  C23  119.59  3.000
 CXQ  H20  C21  C9   119.74  3.000
 CXQ  H20  C21  C26  119.99  3.000
 CXQ  C9   C21  C26  120.27  3.000
 CXQ  H21  C9   C21  119.57  3.000
 CXQ  H21  C9   C5   120.02  3.000
 CXQ  C21  C9   C5   120.41  3.000
 CXQ  H22  C10  C4   119.74  3.000
 CXQ  H22  C10  C22  119.51  3.000
 CXQ  C4   C10  C22  120.74  3.000
 CXQ  H23  C22  C25  120.16  3.000
 CXQ  H23  C22  C10  119.76  3.000
 CXQ  C25  C22  C10  120.08  3.000
 CXQ  H24  C25  C24  120.31  3.000
 CXQ  H24  C25  C22  120.24  3.000
 CXQ  C24  C25  C22  119.44  3.000
 CXQ  H25  C24  C18  119.52  3.000
 CXQ  H25  C24  C25  120.02  3.000
 CXQ  C18  C24  C25  120.46  3.000
 CXQ  H26  C18  C4   120.33  3.000
 CXQ  H26  C18  C24  119.37  3.000
 CXQ  C4   C18  C24  120.30  3.000
 CXQ  C18  C4   C10  118.97  3.000
 CXQ  C18  C4   C1   121.66  3.000
 CXQ  C10  C4   C1   119.33  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
 CXQ  CONST_01  C26  C21  C9   C5     0.00   0.0  0
 CXQ  CONST_02  C26  C23  C19  C5     0.00   0.0  0
 CXQ  CONST_03  C21  C26  C23  C19    0.00   0.0  0
 CXQ  CONST_04  C21  C9   C5   C19    0.00   0.0  0
 CXQ  CONST_05  C9   C21  C26  C23    0.00   0.0  0
 CXQ  CONST_06  C9   C5   C19  C23    0.00   0.0  0
 CXQ  CONST_07  C24  C25  C22  C10    0.00   0.0  0
 CXQ  CONST_08  C24  C18  C4   C10    0.00   0.0  0
 CXQ  CONST_09  C18  C4   C10  C22    0.00   0.0  0
 CXQ  CONST_10  C18  C24  C25  C22    0.00   0.0  0
 CXQ  CONST_11  C4   C10  C22  C25    0.00   0.0  0
 CXQ  CONST_12  C4   C18  C24  C25    0.00   0.0  0
 CXQ  CONST_13  C21  C9   C5   C1   180.00   0.0  0
 CXQ  CONST_14  C23  C19  C5   C1   180.00   0.0  0
 CXQ  CONST_15  C22  C10  C4   C1   180.00   0.0  0
 CXQ  CONST_16  C24  C18  C4   C1   180.00   0.0  0
 CXQ  CONST_17  H20  C21  C9   C5   180.00   0.0  0
 CXQ  CONST_18  H18  C23  C19  C5   180.00   0.0  0
 CXQ  CONST_19  H19  C26  C23  C19  180.00   0.0  0
 CXQ  CONST_20  H21  C9   C5   C19  180.00   0.0  0
 CXQ  CONST_21  H17  C19  C23  C26  180.00   0.0  0
 CXQ  CONST_22  H24  C25  C22  C10  180.00   0.0  0
 CXQ  CONST_23  H26  C18  C4   C10  180.00   0.0  0
 CXQ  CONST_24  H25  C24  C25  C22  180.00   0.0  0
 CXQ  CONST_25  H22  C10  C22  C25  180.00   0.0  0
 CXQ  CONST_26  H23  C22  C25  C24  180.00   0.0  0
 CXQ  Var_01    C2   C13  C12  C3    -0.69  30.0  3
 CXQ  Var_02    C10  C4   C1   C5   -82.06  30.0  2
 CXQ  Var_03    C4   C1   C5   C19   99.50  30.0  2
 CXQ  Var_04    C5   C1   O1   C6    72.32  30.0  2
 CXQ  Var_05    H1   C17  N1   C3    61.23  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
 CXQ  chir_01  C3  C8  N1  C12  negativ
 CXQ  chir_02  C2  N1  C7  C13  negativ
 CXQ  chir_03  C6  O1  C7  C8   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
 CXQ  plan-1  C1   0.020
 CXQ  plan-1  C5   0.020
 CXQ  plan-1  C19  0.020
 CXQ  plan-1  C23  0.020
 CXQ  plan-1  C26  0.020
 CXQ  plan-1  C21  0.020
 CXQ  plan-1  C9   0.020
 CXQ  plan-1  H17  0.020
 CXQ  plan-1  H18  0.020
 CXQ  plan-1  H19  0.020
 CXQ  plan-1  H20  0.020
 CXQ  plan-1  H21  0.020
 CXQ  plan-2  C1   0.020
 CXQ  plan-2  C10  0.020
 CXQ  plan-2  C22  0.020
 CXQ  plan-2  C25  0.020
 CXQ  plan-2  C24  0.020
 CXQ  plan-2  C18  0.020
 CXQ  plan-2  C4   0.020
 CXQ  plan-2  H23  0.020
 CXQ  plan-2  H24  0.020
 CXQ  plan-2  H25  0.020
 CXQ  plan-2  H26  0.020
 CXQ  plan-2  H22  0.020

