# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:23:39 2021
#   Inital geometry file: a 89 line input string
#   Ligand name: 1-(diphenylmethyl)azetidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CN(C1)C(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
 UXG  UXG  1-(diphenylmethyl)azetidin-3-ol  ligand  35  18  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UXG
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
 UXG  C4   C  CR6   0   0.149   -7.5879  3.4950  15.8898
 UXG  C5   C  CR16  0  -0.308   -8.8441  4.0935  15.8554
 UXG  C6   C  CR16  0  -0.237   -9.9725  3.3850  16.2476
 UXG  C7   C  CR16  0  -0.270   -9.8598  2.0715  16.6845
 UXG  C8   C  CR16  0  -0.240   -8.6091  1.4689  16.7237
 UXG  C10  C  CR6   0   0.158   -5.7617  4.9463  16.7265
 UXG  C13  C  CR16  0  -0.270   -4.7482  6.1568  19.0330
 UXG  C15  C  CR16  0  -0.298   -6.2650  6.1699  17.1621
 UXG  N    N  N     0  -0.421   -6.6121  5.2160  14.4681
 UXG  C    C  C     0   0.009   -6.1915  5.8295  12.5152
 UXG  O    O  OH1   0  -0.661   -5.4709  5.4622  11.3797
 UXG  C1   C  C     0  -0.300   -5.4699  5.9185  13.8722
 UXG  C11  C  CR16  0  -0.320   -4.7434  4.3409  17.4543
 UXG  C12  C  CR16  0  -0.240   -4.2401  4.9387  18.6032
 UXG  C14  C  CR16  0  -0.238   -5.7609  6.7717  18.3061
 UXG  C2   C  C     0  -0.295   -7.0122  4.7060  13.1510
 UXG  C3   C  CH1   0  -0.219   -6.3363  4.2579  15.5055
 UXG  C9   C  CR16  0  -0.308   -7.4838  2.1774  16.3252
 UXG  H1   H  HCR6  0   0.251   -8.9430  5.1163  15.5143
 UXG  H2   H  HCR6  0   0.253  -10.9441  3.8609  16.2077
 UXG  H3   H  HCR6  0   0.254  -10.7408  1.5203  16.9872
 UXG  H4   H  HCR6  0   0.254   -8.5085  0.4442  17.0579
 UXG  H5   H  HCR6  0   0.254   -4.3550  6.6275  19.9249
 UXG  H6   H  HCR6  0   0.249   -7.0493  6.6556  16.5952
 UXG  H8   H  H     0   0.220   -6.8062  6.7189  12.3414
 UXG  H9   H  HOH1  0   0.456   -5.0705  6.2511  11.0023
 UXG  H10  H  H     0   0.209   -4.5511  5.3151  13.8642
 UXG  H11  H  H     0   0.233   -5.2493  6.9017  14.2921
 UXG  H12  H  HCR6  0   0.246   -4.3355  3.3924  17.1233
 UXG  H13  H  HCR6  0   0.254   -3.4475  4.4538  19.1587
 UXG  H14  H  HCR6  0   0.253   -6.1586  7.7251  18.6300
 UXG  H15  H  H     0   0.236   -8.0868  4.6710  12.9626
 UXG  H16  H  H     0   0.213   -6.5756  3.7241  12.9218
 UXG  H17  H  HCH1  0   0.232   -5.5932  3.5149  15.1633
 UXG  H18  H  HCR6  0   0.244   -6.5116  1.6986  16.3565

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
 UXG  O    C    single    1.394  0.020  1.394
 UXG  C    C2   single    1.530  0.020  1.530
 UXG  C    C1   single    1.540  0.020  1.540
 UXG  C2   N    single    1.468  0.020  1.468
 UXG  C1   N    single    1.467  0.020  1.467
 UXG  N    C3   single    1.439  0.020  1.439
 UXG  C3   C4   single    1.515  0.020  1.515
 UXG  C3   C10  single    1.515  0.020  1.515
 UXG  C5   C4   aromatic  1.392  0.020  1.392
 UXG  C5   C6   aromatic  1.389  0.020  1.389
 UXG  C4   C9   aromatic  1.392  0.020  1.392
 UXG  C6   C7   aromatic  1.389  0.020  1.389
 UXG  C9   C8   aromatic  1.388  0.020  1.388
 UXG  C10  C11  aromatic  1.390  0.020  1.390
 UXG  C10  C15  aromatic  1.393  0.020  1.393
 UXG  C7   C8   aromatic  1.389  0.020  1.389
 UXG  C11  C12  aromatic  1.389  0.020  1.389
 UXG  C15  C14  aromatic  1.388  0.020  1.388
 UXG  C12  C13  aromatic  1.388  0.020  1.388
 UXG  C14  C13  aromatic  1.390  0.020  1.390
 UXG  C5   H1   single    0.930  0.020  1.080
 UXG  C6   H2   single    0.930  0.020  1.080
 UXG  C7   H3   single    0.930  0.020  1.080
 UXG  C8   H4   single    0.930  0.020  1.080
 UXG  C13  H5   single    0.930  0.020  1.080
 UXG  C15  H6   single    0.930  0.020  1.080
 UXG  C    H8   single    0.970  0.020  1.090
 UXG  O    H9   single    0.850  0.020  0.980
 UXG  C1   H10  single    0.970  0.020  1.090
 UXG  C1   H11  single    0.970  0.020  1.090
 UXG  C11  H12  single    0.930  0.020  1.080
 UXG  C12  H13  single    0.930  0.020  1.080
 UXG  C14  H14  single    0.930  0.020  1.080
 UXG  C2   H15  single    0.970  0.020  1.090
 UXG  C2   H16  single    0.970  0.020  1.090
 UXG  C3   H17  single    0.970  0.020  1.090
 UXG  C9   H18  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
 UXG  C9   C4   C3   119.62  3.000
 UXG  C9   C4   C5   118.84  3.000
 UXG  C3   C4   C5   121.51  3.000
 UXG  H1   C5   C6   119.77  3.000
 UXG  H1   C5   C4   119.76  3.000
 UXG  C6   C5   C4   120.46  3.000
 UXG  H2   C6   C7   120.01  3.000
 UXG  H2   C6   C5   119.64  3.000
 UXG  C7   C6   C5   120.35  3.000
 UXG  H3   C7   C8   120.28  3.000
 UXG  H3   C7   C6   120.24  3.000
 UXG  C8   C7   C6   119.49  3.000
 UXG  H4   C8   C9   119.77  3.000
 UXG  H4   C8   C7   120.20  3.000
 UXG  C9   C8   C7   120.03  3.000
 UXG  C3   C10  C11  120.12  3.000
 UXG  C11  C10  C15  118.91  3.000
 UXG  C3   C10  C15  120.94  3.000
 UXG  H5   C13  C14  120.21  3.000
 UXG  H5   C13  C12  120.25  3.000
 UXG  C14  C13  C12  119.54  3.000
 UXG  H6   C15  C14  120.02  3.000
 UXG  H6   C15  C10  119.48  3.000
 UXG  C14  C15  C10  120.50  3.000
 UXG  C3   N    C2   117.89  3.000
 UXG  C3   N    C1   117.54  3.000
 UXG  C2   N    C1    90.81  3.000
 UXG  H8   C    C2   111.18  3.000
 UXG  H8   C    C1   110.85  3.000
 UXG  C2   C    C1    85.84  3.000
 UXG  H8   C    O    112.02  3.000
 UXG  C1   C    O    119.40  3.000
 UXG  C2   C    O    114.99  3.000
 UXG  H9   O    C    108.58  3.000
 UXG  H11  C1   H10  109.17  3.000
 UXG  H11  C1   C    119.06  3.000
 UXG  H10  C1   C    110.71  3.000
 UXG  H11  C1   N    115.62  3.000
 UXG  H10  C1   N    113.01  3.000
 UXG  C    C1   N     88.02  3.000
 UXG  H12  C11  C12  119.50  3.000
 UXG  H12  C11  C10  119.78  3.000
 UXG  C12  C11  C10  120.72  3.000
 UXG  H13  C12  C11  119.79  3.000
 UXG  H13  C12  C13  120.15  3.000
 UXG  C11  C12  C13  120.07  3.000
 UXG  H14  C14  C15  119.68  3.000
 UXG  H14  C14  C13  120.05  3.000
 UXG  C15  C14  C13  120.27  3.000
 UXG  H16  C2   H15  109.05  3.000
 UXG  H16  C2   C    110.88  3.000
 UXG  H15  C2   C    118.69  3.000
 UXG  H16  C2   N    112.91  3.000
 UXG  H15  C2   N    115.75  3.000
 UXG  C    C2   N     88.37  3.000
 UXG  H17  C3   N    110.69  3.000
 UXG  H17  C3   C10  107.46  3.000
 UXG  N    C3   C10  110.56  3.000
 UXG  H17  C3   C4   107.19  3.000
 UXG  C10  C3   C4   109.74  3.000
 UXG  N    C3   C4   111.08  3.000
 UXG  H18  C9   C8   119.55  3.000
 UXG  H18  C9   C4   119.62  3.000
 UXG  C8   C9   C4   120.83  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
 UXG  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 UXG  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 UXG  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 UXG  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 UXG  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 UXG  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 UXG  CONST_07  C13  C12  C11  C10    0.00   0.0  0
 UXG  CONST_08  C13  C14  C15  C10    0.00   0.0  0
 UXG  CONST_09  C12  C11  C10  C15    0.00   0.0  0
 UXG  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 UXG  CONST_11  C14  C15  C10  C11    0.00   0.0  0
 UXG  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 UXG  CONST_13  C3   C4   C5   C6   180.00   0.0  0
 UXG  CONST_14  C3   C4   C9   C8   180.00   0.0  0
 UXG  CONST_15  C3   C10  C11  C12  180.00   0.0  0
 UXG  CONST_16  C3   C10  C15  C14  180.00   0.0  0
 UXG  CONST_17  H2   C6   C5   C4   180.00   0.0  0
 UXG  CONST_18  H4   C8   C9   C4   180.00   0.0  0
 UXG  CONST_19  H18  C9   C4   C5   180.00   0.0  0
 UXG  CONST_20  H3   C7   C6   C5   180.00   0.0  0
 UXG  CONST_21  H1   C5   C6   C7   180.00   0.0  0
 UXG  CONST_22  H13  C12  C11  C10  180.00   0.0  0
 UXG  CONST_23  H14  C14  C15  C10  180.00   0.0  0
 UXG  CONST_24  H12  C11  C12  C13  180.00   0.0  0
 UXG  CONST_25  H6   C15  C14  C13  180.00   0.0  0
 UXG  CONST_26  H5   C13  C14  C15  180.00   0.0  0
 UXG  Var_01    C1   N    C2   C    -20.27  30.0  1
 UXG  Var_02    C11  C10  C3   C4    95.89  30.0  2
 UXG  Var_03    N    C3   C4   C5   -33.25  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
 UXG  chir_01  C  O  C2  C1  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
 UXG  plan-1  C4   0.020
 UXG  plan-1  C5   0.020
 UXG  plan-1  C6   0.020
 UXG  plan-1  C7   0.020
 UXG  plan-1  C8   0.020
 UXG  plan-1  C3   0.020
 UXG  plan-1  C9   0.020
 UXG  plan-1  H1   0.020
 UXG  plan-1  H2   0.020
 UXG  plan-1  H3   0.020
 UXG  plan-1  H4   0.020
 UXG  plan-1  H18  0.020
 UXG  plan-2  C10  0.020
 UXG  plan-2  C13  0.020
 UXG  plan-2  C15  0.020
 UXG  plan-2  C11  0.020
 UXG  plan-2  C12  0.020
 UXG  plan-2  C14  0.020
 UXG  plan-2  C3   0.020
 UXG  plan-2  H5   0.020
 UXG  plan-2  H6   0.020
 UXG  plan-2  H12  0.020
 UXG  plan-2  H13  0.020
 UXG  plan-2  H14  0.020

