# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:11:59 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: ~{N}-(3,3-diphenylpropyl)piperidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CC(CCN1)NCCC(c2ccccc2)c3ccccc3
#
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
 5UW  5UW  ~{N}-(3,3-diphenylpropyl)piperidin-4-amine  ligand  48  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5UW
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
 5UW  C10  C  CR16  0  -0.240   2.1855  -3.1625   0.8589
 5UW  C13  C  CR16  0  -0.327   1.3974  -1.9328  -1.4916
 5UW  C15  C  CH2   0  -0.248  -1.0704   0.2508  -0.0658
 5UW  C17  C  CH1   0  -0.068  -3.4862   0.2726   0.3295
 5UW  C21  C  CH2   0  -0.296  -5.9156   0.2167   0.9700
 5UW  C22  C  CH2   0  -0.428  -4.5276   0.7066   1.3557
 5UW  C01  C  CH1   0  -0.426   1.4366   0.3508  -0.4146
 5UW  C02  C  CR6   0   0.180   2.7352   1.0586  -0.0881
 5UW  C03  C  CR16  0  -0.300   3.6971   1.1975  -1.0885
 5UW  C04  C  CR16  0  -0.241   4.9133   1.8131  -0.8334
 5UW  C05  C  CR16  0  -0.273   5.1933   2.3023   0.4371
 5UW  C06  C  CR16  0  -0.239   4.2452   2.1704   1.4411
 5UW  C07  C  CR16  0  -0.334   3.0259   1.5554   1.1796
 5UW  C08  C  CR6   0   0.184   1.6276  -1.1521  -0.3636
 5UW  C09  C  CR16  0  -0.297   2.0257  -1.7855   0.8131
 5UW  C11  C  CR16  0  -0.273   1.9527  -3.9331  -0.2749
 5UW  C12  C  CR16  0  -0.241   1.5578  -3.3133  -1.4513
 5UW  C14  C  CH2   0  -0.438   0.2532   0.7961   0.4491
 5UW  N16  N  NH1   0  -0.602  -2.1747   0.7633   0.7224
 5UW  C18  C  CH2   0  -0.440  -3.9405   0.6997  -1.0696
 5UW  C19  C  CH2   0  -0.290  -5.3536   0.2149  -1.3640
 5UW  N20  N  NH1   0  -0.595  -6.2699   0.7057  -0.3505
 5UW  H1   H  HCR6  0   0.253   2.4964  -3.6360   1.7814
 5UW  H2   H  HCR6  0   0.248   1.0818  -1.4580  -2.4134
 5UW  H3   H  HCH2  0   0.191  -1.1515   0.4798  -1.1397
 5UW  H4   H  HCH2  0   0.219  -1.0787  -0.8411   0.0109
 5UW  H5   H  HCH1  0   0.208  -3.4329  -0.8245   0.3478
 5UW  H6   H  HCH2  0   0.184  -5.9281  -0.8854   1.0266
 5UW  H7   H  HCH2  0   0.230  -6.6531   0.5770   1.6905
 5UW  H8   H  HCH2  0   0.227  -4.2578   0.3242   2.3427
 5UW  H9   H  HCH2  0   0.210  -4.5367   1.8004   1.4227
 5UW  H10  H  HCH1  0   0.259   1.1880   0.6055  -1.4506
 5UW  H11  H  HCR6  0   0.246   3.4873   0.8206  -2.0834
 5UW  H12  H  HCR6  0   0.254   5.6413   1.9152  -1.6281
 5UW  H13  H  HCR6  0   0.253   6.1399   2.7863   0.6405
 5UW  H14  H  HCR6  0   0.254   4.4506   2.5501   2.4340
 5UW  H15  H  HCR6  0   0.251   2.3010   1.4710   1.9794
 5UW  H16  H  HCR6  0   0.248   2.2186  -1.2013   1.7059
 5UW  H17  H  HCR6  0   0.253   2.0790  -5.0075  -0.2396
 5UW  H18  H  HCR6  0   0.253   1.3717  -3.9025  -2.3403
 5UW  H19  H  HCH2  0   0.235   0.2116   1.8903   0.4478
 5UW  H20  H  HCH2  0   0.227   0.3890   0.4866   1.4884
 5UW  H21  H  HNH1  0   0.330  -2.1763   1.7770   0.6713
 5UW  H23  H  HCH2  0   0.208  -3.9121   1.7936  -1.1329
 5UW  H24  H  HCH2  0   0.230  -3.2605   0.3143  -1.8332
 5UW  H25  H  HCH2  0   0.229  -5.6776   0.5802  -2.3408
 5UW  H26  H  HCH2  0   0.184  -5.3452  -0.8869  -1.4254
 5UW  H27  H  HNH1  0   0.349  -7.2114   0.4125  -0.5762

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
 5UW  C10  C11  aromatic  1.391  0.020  1.391
 5UW  C10  C09  aromatic  1.387  0.020  1.387
 5UW  C11  C12  aromatic  1.387  0.020  1.387
 5UW  N20  C21  single    1.452  0.020  1.452
 5UW  N20  C19  single    1.452  0.020  1.452
 5UW  C21  C22  single    1.522  0.020  1.522
 5UW  C09  C08  aromatic  1.394  0.020  1.394
 5UW  C22  C17  single    1.525  0.020  1.525
 5UW  C12  C13  aromatic  1.390  0.020  1.390
 5UW  C19  C18  single    1.523  0.020  1.523
 5UW  C18  C17  single    1.532  0.020  1.532
 5UW  C08  C13  aromatic  1.391  0.020  1.391
 5UW  C08  C01  single    1.516  0.020  1.516
 5UW  C14  C01  single    1.531  0.020  1.531
 5UW  C14  C15  single    1.521  0.020  1.521
 5UW  C17  N16  single    1.454  0.020  1.454
 5UW  N16  C15  single    1.450  0.020  1.450
 5UW  C01  C02  single    1.515  0.020  1.515
 5UW  C02  C07  aromatic  1.392  0.020  1.392
 5UW  C02  C03  aromatic  1.395  0.020  1.395
 5UW  C07  C06  aromatic  1.390  0.020  1.390
 5UW  C03  C04  aromatic  1.387  0.020  1.387
 5UW  C06  C05  aromatic  1.387  0.020  1.387
 5UW  C04  C05  aromatic  1.390  0.020  1.390
 5UW  C10  H1   single    0.930  0.020  1.080
 5UW  C13  H2   single    0.930  0.020  1.080
 5UW  C15  H3   single    0.970  0.020  1.090
 5UW  C15  H4   single    0.970  0.020  1.090
 5UW  C17  H5   single    0.970  0.020  1.090
 5UW  C21  H6   single    0.970  0.020  1.090
 5UW  C21  H7   single    0.970  0.020  1.090
 5UW  C22  H8   single    0.970  0.020  1.090
 5UW  C22  H9   single    0.970  0.020  1.090
 5UW  C01  H10  single    0.970  0.020  1.090
 5UW  C03  H11  single    0.930  0.020  1.080
 5UW  C04  H12  single    0.930  0.020  1.080
 5UW  C05  H13  single    0.930  0.020  1.080
 5UW  C06  H14  single    0.930  0.020  1.080
 5UW  C07  H15  single    0.930  0.020  1.080
 5UW  C09  H16  single    0.930  0.020  1.080
 5UW  C11  H17  single    0.930  0.020  1.080
 5UW  C12  H18  single    0.930  0.020  1.080
 5UW  C14  H19  single    0.970  0.020  1.090
 5UW  C14  H20  single    0.970  0.020  1.090
 5UW  N16  H21  single    0.890  0.020  1.040
 5UW  C18  H23  single    0.970  0.020  1.090
 5UW  C18  H24  single    0.970  0.020  1.090
 5UW  C19  H25  single    0.970  0.020  1.090
 5UW  C19  H26  single    0.970  0.020  1.090
 5UW  N20  H27  single    0.890  0.020  1.040

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
 5UW  H1   C10  C11  120.03  3.000
 5UW  H1   C10  C09  119.70  3.000
 5UW  C11  C10  C09  120.26  3.000
 5UW  H2   C13  C12  119.55  3.000
 5UW  H2   C13  C08  119.47  3.000
 5UW  C12  C13  C08  120.98  3.000
 5UW  H4   C15  H3   105.98  3.000
 5UW  H4   C15  N16  107.98  3.000
 5UW  H3   C15  N16  113.61  3.000
 5UW  H4   C15  C14  109.90  3.000
 5UW  H3   C15  C14  108.64  3.000
 5UW  N16  C15  C14  110.60  3.000
 5UW  H5   C17  C18  107.94  3.000
 5UW  H5   C17  N16  106.78  3.000
 5UW  C18  C17  N16  114.84  3.000
 5UW  H5   C17  C22  107.83  3.000
 5UW  N16  C17  C22  109.75  3.000
 5UW  C18  C17  C22  109.44  3.000
 5UW  H7   C21  H6   106.74  3.000
 5UW  H7   C21  N20  108.91  3.000
 5UW  H6   C21  N20  112.34  3.000
 5UW  H7   C21  C22  110.03  3.000
 5UW  H6   C21  C22  108.59  3.000
 5UW  N20  C21  C22  110.16  3.000
 5UW  H9   C22  H8   107.23  3.000
 5UW  H9   C22  C21  109.23  3.000
 5UW  H8   C22  C21  109.97  3.000
 5UW  H9   C22  C17  109.32  3.000
 5UW  H8   C22  C17  109.86  3.000
 5UW  C21  C22  C17  111.14  3.000
 5UW  H10  C01  C14  106.88  3.000
 5UW  H10  C01  C08  106.92  3.000
 5UW  C14  C01  C08  111.52  3.000
 5UW  H10  C01  C02  106.84  3.000
 5UW  C14  C01  C02  113.90  3.000
 5UW  C08  C01  C02  110.37  3.000
 5UW  C07  C02  C03  118.27  3.000
 5UW  C03  C02  C01  118.90  3.000
 5UW  C07  C02  C01  122.82  3.000
 5UW  H11  C03  C04  119.52  3.000
 5UW  H11  C03  C02  119.35  3.000
 5UW  C04  C03  C02  121.14  3.000
 5UW  H12  C04  C05  120.16  3.000
 5UW  H12  C04  C03  119.78  3.000
 5UW  C05  C04  C03  120.07  3.000
 5UW  H13  C05  C06  120.27  3.000
 5UW  H13  C05  C04  120.35  3.000
 5UW  C06  C05  C04  119.37  3.000
 5UW  H14  C06  C07  119.60  3.000
 5UW  H14  C06  C05  120.05  3.000
 5UW  C07  C06  C05  120.35  3.000
 5UW  H15  C07  C06  118.86  3.000
 5UW  H15  C07  C02  120.33  3.000
 5UW  C06  C07  C02  120.81  3.000
 5UW  C09  C08  C01  120.98  3.000
 5UW  C01  C08  C13  120.55  3.000
 5UW  C09  C08  C13  118.47  3.000
 5UW  H16  C09  C08  120.06  3.000
 5UW  H16  C09  C10  119.16  3.000
 5UW  C08  C09  C10  120.78  3.000
 5UW  H17  C11  C12  120.30  3.000
 5UW  H17  C11  C10  120.26  3.000
 5UW  C12  C11  C10  119.44  3.000
 5UW  H18  C12  C11  120.14  3.000
 5UW  H18  C12  C13  119.78  3.000
 5UW  C11  C12  C13  120.07  3.000
 5UW  H20  C14  H19  106.79  3.000
 5UW  H20  C14  C01  110.98  3.000
 5UW  H19  C14  C01  108.62  3.000
 5UW  H20  C14  C15  109.18  3.000
 5UW  H19  C14  C15  108.95  3.000
 5UW  C01  C14  C15  112.17  3.000
 5UW  H21  N16  C17  108.78  3.000
 5UW  H21  N16  C15  109.07  3.000
 5UW  C17  N16  C15  114.87  3.000
 5UW  H24  C18  H23  107.19  3.000
 5UW  H24  C18  C19  109.28  3.000
 5UW  H23  C18  C19  109.30  3.000
 5UW  H24  C18  C17  110.82  3.000
 5UW  H23  C18  C17  108.86  3.000
 5UW  C19  C18  C17  111.28  3.000
 5UW  H26  C19  H25  106.64  3.000
 5UW  H26  C19  N20  112.41  3.000
 5UW  H25  C19  N20  108.91  3.000
 5UW  H26  C19  C18  108.76  3.000
 5UW  H25  C19  C18  109.98  3.000
 5UW  N20  C19  C18  110.07  3.000
 5UW  H27  N20  C19  109.49  3.000
 5UW  H27  N20  C21  109.41  3.000
 5UW  C19  N20  C21  111.54  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
 5UW  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 5UW  CONST_02  C13  C08  C09  C10     0.00   0.0  0
 5UW  CONST_03  C05  C06  C07  C02     0.00   0.0  0
 5UW  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 5UW  CONST_05  C06  C07  C02  C03     0.00   0.0  0
 5UW  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 5UW  CONST_07  C07  C02  C03  C04     0.00   0.0  0
 5UW  CONST_08  C07  C06  C05  C04     0.00   0.0  0
 5UW  CONST_09  C11  C10  C09  C08     0.00   0.0  0
 5UW  CONST_10  C11  C12  C13  C08     0.00   0.0  0
 5UW  CONST_11  C12  C11  C10  C09     0.00   0.0  0
 5UW  CONST_12  C12  C13  C08  C09     0.00   0.0  0
 5UW  CONST_13  C01  C08  C09  C10   180.00   0.0  0
 5UW  CONST_14  C12  C13  C08  C01   180.00   0.0  0
 5UW  CONST_15  C06  C07  C02  C01   180.00   0.0  0
 5UW  CONST_16  C04  C03  C02  C01   180.00   0.0  0
 5UW  CONST_17  H18  C12  C11  C10   180.00   0.0  0
 5UW  CONST_18  H17  C11  C12  C13   180.00   0.0  0
 5UW  CONST_19  H16  C09  C08  C13   180.00   0.0  0
 5UW  CONST_20  H14  C06  C07  C02   180.00   0.0  0
 5UW  CONST_21  H12  C04  C03  C02   180.00   0.0  0
 5UW  CONST_22  H15  C07  C02  C03   180.00   0.0  0
 5UW  CONST_23  H13  C05  C04  C03   180.00   0.0  0
 5UW  CONST_24  H11  C03  C04  C05   180.00   0.0  0
 5UW  CONST_25  H1   C10  C09  C08   180.00   0.0  0
 5UW  CONST_26  H2   C13  C08  C09   180.00   0.0  0
 5UW  Var_01    N20  C21  C22  C17   -57.24  30.0  1
 5UW  Var_02    N20  C19  C18  C17    56.68  30.0  1
 5UW  Var_03    C18  C19  N20  C21   -61.20  30.0  1
 5UW  Var_04    C19  N20  C21  C22    61.52  30.0  1
 5UW  Var_05    C02  C01  C08  C13  -119.87  30.0  2
 5UW  Var_06    C08  C01  C02  C03    80.73  30.0  2
 5UW  Var_07    C14  C15  N16  C17  -178.53  30.0  3
 5UW  Var_08    N16  C15  C14  C01  -176.25  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
 5UW  chir_01  C17  C22  C18  N16  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
 5UW  plan-1  C10  0.020
 5UW  plan-1  C13  0.020
 5UW  plan-1  C01  0.020
 5UW  plan-1  C08  0.020
 5UW  plan-1  C09  0.020
 5UW  plan-1  C11  0.020
 5UW  plan-1  C12  0.020
 5UW  plan-1  H1   0.020
 5UW  plan-1  H2   0.020
 5UW  plan-1  H16  0.020
 5UW  plan-1  H17  0.020
 5UW  plan-1  H18  0.020
 5UW  plan-2  C01  0.020
 5UW  plan-2  C02  0.020
 5UW  plan-2  C03  0.020
 5UW  plan-2  C04  0.020
 5UW  plan-2  C05  0.020
 5UW  plan-2  C06  0.020
 5UW  plan-2  C07  0.020
 5UW  plan-2  H11  0.020
 5UW  plan-2  H12  0.020
 5UW  plan-2  H13  0.020
 5UW  plan-2  H14  0.020
 5UW  plan-2  H15  0.020

