# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 17:23:47 2021
#   Inital geometry file: a 137 line input string
#   Ligand name: [(2~{R})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1)OC[C@@H](CN2CCCCC2)OC(=O)Nc3ccccc3
#
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
 POW  POW  '[(2~{R})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate'  ligand  56  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_POW
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
 POW  C2   C  CR6   0   0.231  20.2866  -19.4642   7.4722
 POW  C3   C  CR16  0  -0.284  21.4046  -18.8678   8.0631
 POW  C4   C  CR16  0  -0.207  22.3272  -19.6285   8.7598
 POW  C5   C  CR16  0  -0.285  22.1565  -21.0015   8.8848
 POW  C11  C  CH2   0  -0.240  16.4660  -17.9163   4.9946
 POW  C12  C  CH1   0   0.044  15.9136  -16.5109   4.8581
 POW  C17  C  CR6   0   0.223  14.1479  -15.2363   9.1295
 POW  C18  C  CR16  0  -0.257  13.6637  -14.0156   9.6103
 POW  C19  C  CR16  0  -0.316  13.0292  -13.9396  10.8362
 POW  C20  C  CR16  0  -0.216  12.8685  -15.0765  11.6185
 POW  C21  C  CR16  0  -0.301  13.3533  -16.2863  11.1455
 POW  C22  C  CR16  0  -0.177  13.9882  -16.3804   9.9135
 POW  C23  C  CH2   0  -0.338  14.5264  -16.4684   4.2122
 POW  C25  C  CH2   0  -0.323  13.0574  -18.2951   4.9428
 POW  C26  C  CH2   0  -0.416  12.4775  -18.8040   6.2639
 POW  C27  C  CH2   0  -0.424  11.7289  -17.6793   6.9922
 POW  C28  C  CH2   0  -0.488  11.2034  -16.6656   5.9851
 POW  C29  C  CH2   0  -0.224  12.3582  -16.0089   5.2221
 POW  C6   C  CR16  0  -0.207  21.0477  -21.5930   8.2990
 POW  C7   C  CR16  0  -0.247  20.1132  -20.8438   7.5953
 POW  C8   C  C     0   0.714  18.2545  -18.9191   6.1573
 POW  N1   N  NH1   0  -0.614  19.4174  -18.6126   6.7874
 POW  N16  N  NH1   0  -0.707  14.7486  -15.2165   7.8708
 POW  N24  N  NT    0  -0.425  13.4882  -16.9199   5.1050
 POW  O10  O  O2    0  -0.447  17.7454  -17.8158   5.6109
 POW  O13  O  O2    0  -0.565  15.8787  -15.7498   6.0665
 POW  O15  O  O     0  -0.270  15.4964  -17.3603   7.6172
 POW  O9   O  O     0  -0.609  17.7482  -20.0152   6.0816
 POW  H1   H  HCR6  0   0.251  21.5517  -17.7976   7.9737
 POW  H2   H  HCR6  0   0.276  23.1841  -19.1415   9.2064
 POW  H3   H  HCR6  0   0.251  22.8763  -21.5977   9.4293
 POW  H4   H  HCH2  0   0.216  15.8137  -18.5714   5.5648
 POW  H5   H  HCH2  0   0.160  16.5713  -18.3270   3.9858
 POW  H6   H  HCH1  0   0.242  16.5968  -15.9462   4.2188
 POW  H7   H  HCR6  0   0.279  13.7836  -13.1186   9.0137
 POW  H8   H  HCR6  0   0.233  12.6622  -12.9821  11.1826
 POW  H9   H  HCR6  0   0.270  12.3721  -15.0186  12.5781
 POW  H10  H  HCR6  0   0.249  13.2368  -17.1841  11.7390
 POW  H11  H  HCR6  0   0.257  14.3406  -17.3394   9.5714
 POW  H12  H  HCH2  0   0.241  14.5531  -17.0302   3.2682
 POW  H13  H  HCH2  0   0.258  14.3367  -15.4300   3.9315
 POW  H14  H  HCH2  0   0.224  12.3170  -18.3918   4.1317
 POW  H15  H  HCH2  0   0.232  13.9031  -18.9141   4.6412
 POW  H16  H  HCH2  0   0.265  11.8084  -19.6435   6.0607
 POW  H17  H  HCH2  0   0.177  13.2827  -19.1816   6.8960
 POW  H18  H  HCH2  0   0.250  12.3972  -17.1772   7.6942
 POW  H19  H  HCH2  0   0.190  10.9077  -18.0876   7.5848
 POW  H20  H  HCH2  0   0.233  10.6101  -15.8925   6.4765
 POW  H21  H  HCH2  0   0.224  10.5290  -17.1695   5.2864
 POW  H22  H  HCH2  0   0.175  11.9970  -15.6757   4.2363
 POW  H23  H  HCH2  0   0.192  12.6906  -15.1133   5.7553
 POW  H24  H  HCR6  0   0.254  20.8960  -22.6614   8.3859
 POW  H25  H  HCR6  0   0.262  19.2644  -21.3393   7.1540
 POW  H26  H  HNH1  0   0.456  19.6850  -17.6395   6.7735
 POW  H27  H  HNH1  0   0.433  14.7182  -14.3308   7.3889
 POW  C14  C  C     0   0.625  15.3571  -16.2343   7.2038

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
 POW  C23  N24  single    1.442  0.020  1.442
 POW  C23  C12  single    1.531  0.020  1.531
 POW  C28  C29  single    1.532  0.020  1.532
 POW  C28  C27  single    1.522  0.020  1.522
 POW  C25  N24  single    1.450  0.020  1.450
 POW  C25  C26  single    1.530  0.020  1.530
 POW  C29  N24  single    1.456  0.020  1.456
 POW  C11  C12  single    1.516  0.020  1.516
 POW  C11  O10  single    1.424  0.020  1.424
 POW  C12  O13  single    1.429  0.020  1.429
 POW  C26  C27  single    1.535  0.020  1.535
 POW  O10  C8   single    1.332  0.020  1.332
 POW  O9   C8   double    1.210  0.020  1.210
 POW  C8   N1   single    1.358  0.020  1.358
 POW  O13  C14  single    1.342  0.020  1.342
 POW  N1   C2   single    1.396  0.020  1.396
 POW  C14  O15  double    1.208  0.020  1.208
 POW  C14  N16  single    1.361  0.020  1.361
 POW  C7   C2   aromatic  1.396  0.020  1.396
 POW  C7   C6   aromatic  1.389  0.020  1.389
 POW  C2   C3   aromatic  1.398  0.020  1.398
 POW  N16  C17  single    1.395  0.020  1.395
 POW  C6   C5   aromatic  1.387  0.020  1.387
 POW  C3   C4   aromatic  1.384  0.020  1.384
 POW  C17  C18  aromatic  1.399  0.020  1.399
 POW  C17  C22  aromatic  1.396  0.020  1.396
 POW  C5   C4   aromatic  1.389  0.020  1.389
 POW  C18  C19  aromatic  1.382  0.020  1.382
 POW  C22  C21  aromatic  1.389  0.020  1.389
 POW  C19  C20  aromatic  1.389  0.020  1.389
 POW  C21  C20  aromatic  1.386  0.020  1.386
 POW  C3   H1   single    0.930  0.020  1.080
 POW  C4   H2   single    0.930  0.020  1.080
 POW  C5   H3   single    0.930  0.020  1.080
 POW  C11  H4   single    0.970  0.020  1.090
 POW  C11  H5   single    0.970  0.020  1.090
 POW  C12  H6   single    0.970  0.020  1.090
 POW  C18  H7   single    0.930  0.020  1.080
 POW  C19  H8   single    0.930  0.020  1.080
 POW  C20  H9   single    0.930  0.020  1.080
 POW  C21  H10  single    0.930  0.020  1.080
 POW  C22  H11  single    0.930  0.020  1.080
 POW  C23  H12  single    0.970  0.020  1.090
 POW  C23  H13  single    0.970  0.020  1.090
 POW  C25  H14  single    0.970  0.020  1.090
 POW  C25  H15  single    0.970  0.020  1.090
 POW  C26  H16  single    0.970  0.020  1.090
 POW  C26  H17  single    0.970  0.020  1.090
 POW  C27  H18  single    0.970  0.020  1.090
 POW  C27  H19  single    0.970  0.020  1.090
 POW  C28  H20  single    0.970  0.020  1.090
 POW  C28  H21  single    0.970  0.020  1.090
 POW  C29  H22  single    0.970  0.020  1.090
 POW  C29  H23  single    0.970  0.020  1.090
 POW  C6   H24  single    0.930  0.020  1.080
 POW  C7   H25  single    0.930  0.020  1.080
 POW  N1   H26  single    0.860  0.020  1.020
 POW  N16  H27  single    0.860  0.020  1.020

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
 POW  N1   C2   C7   124.65  3.000
 POW  C7   C2   C3   118.93  3.000
 POW  N1   C2   C3   116.42  3.000
 POW  H1   C3   C4   119.59  3.000
 POW  H1   C3   C2   119.66  3.000
 POW  C4   C3   C2   120.75  3.000
 POW  H2   C4   C5   120.33  3.000
 POW  H2   C4   C3   119.23  3.000
 POW  C5   C4   C3   120.44  3.000
 POW  H3   C5   C6   120.64  3.000
 POW  H3   C5   C4   120.56  3.000
 POW  C6   C5   C4   118.81  3.000
 POW  H5   C11  H4   108.39  3.000
 POW  H5   C11  O10  109.82  3.000
 POW  H4   C11  O10  110.79  3.000
 POW  H5   C11  C12  107.46  3.000
 POW  H4   C11  C12  112.80  3.000
 POW  O10  C11  C12  107.52  3.000
 POW  H6   C12  O13  103.58  3.000
 POW  H6   C12  C23  107.78  3.000
 POW  O13  C12  C23  108.67  3.000
 POW  H6   C12  C11  107.69  3.000
 POW  O13  C12  C11  115.25  3.000
 POW  C23  C12  C11  113.20  3.000
 POW  N16  C17  C22  124.59  3.000
 POW  C22  C17  C18  118.86  3.000
 POW  N16  C17  C18  116.55  3.000
 POW  H7   C18  C19  119.56  3.000
 POW  H7   C18  C17  119.66  3.000
 POW  C19  C18  C17  120.78  3.000
 POW  H8   C19  C20  120.30  3.000
 POW  H8   C19  C18  119.21  3.000
 POW  C20  C19  C18  120.49  3.000
 POW  H9   C20  C21  120.65  3.000
 POW  H9   C20  C19  120.57  3.000
 POW  C21  C20  C19  118.78  3.000
 POW  H10  C21  C22  118.63  3.000
 POW  H10  C21  C20  119.93  3.000
 POW  C22  C21  C20  121.44  3.000
 POW  H11  C22  C21  119.43  3.000
 POW  H11  C22  C17  120.91  3.000
 POW  C21  C22  C17  119.65  3.000
 POW  H13  C23  H12  105.63  3.000
 POW  H13  C23  N24  109.38  3.000
 POW  H12  C23  N24  112.91  3.000
 POW  H13  C23  C12  106.99  3.000
 POW  H12  C23  C12  109.04  3.000
 POW  N24  C23  C12  112.49  3.000
 POW  H15  C25  H14  105.52  3.000
 POW  H15  C25  N24  109.80  3.000
 POW  H14  C25  N24  111.40  3.000
 POW  H15  C25  C26  110.12  3.000
 POW  H14  C25  C26  110.58  3.000
 POW  N24  C25  C26  109.36  3.000
 POW  H17  C26  H16  107.08  3.000
 POW  H17  C26  C27  109.79  3.000
 POW  H16  C26  C27  110.65  3.000
 POW  H17  C26  C25  109.61  3.000
 POW  H16  C26  C25  109.09  3.000
 POW  C27  C26  C25  110.54  3.000
 POW  H19  C27  H18  106.46  3.000
 POW  H19  C27  C28  110.39  3.000
 POW  H18  C27  C28  109.30  3.000
 POW  H19  C27  C26  110.51  3.000
 POW  H18  C27  C26  110.10  3.000
 POW  C28  C27  C26  110.02  3.000
 POW  H21  C28  H20  106.19  3.000
 POW  H21  C28  C29  110.12  3.000
 POW  H20  C28  C29  109.29  3.000
 POW  H21  C28  C27  109.18  3.000
 POW  H20  C28  C27  111.19  3.000
 POW  C29  C28  C27  110.77  3.000
 POW  H23  C29  H22  106.75  3.000
 POW  H23  C29  N24  108.39  3.000
 POW  H22  C29  N24  111.82  3.000
 POW  H23  C29  C28  109.71  3.000
 POW  H22  C29  C28  109.16  3.000
 POW  N24  C29  C28  110.90  3.000
 POW  H24  C6   C7   118.60  3.000
 POW  H24  C6   C5   119.95  3.000
 POW  C7   C6   C5   121.46  3.000
 POW  H25  C7   C6   119.30  3.000
 POW  H25  C7   C2   121.09  3.000
 POW  C6   C7   C2   119.61  3.000
 POW  O9   C8   O10  124.38  3.000
 POW  O9   C8   N1   126.30  3.000
 POW  O10  C8   N1   109.31  3.000
 POW  H26  N1   C8   116.00  3.000
 POW  H26  N1   C2   115.45  3.000
 POW  C8   N1   C2   128.55  3.000
 POW  H27  N16  C17  115.51  3.000
 POW  H27  N16  C14  115.85  3.000
 POW  C17  N16  C14  128.64  3.000
 POW  C29  N24  C25  111.82  3.000
 POW  C29  N24  C23  114.37  3.000
 POW  C25  N24  C23  116.21  3.000
 POW  C8   O10  C11  117.55  3.000
 POW  C14  O13  C12  122.28  3.000
 POW  O15  C14  O13  125.60  3.000
 POW  O15  C14  N16  125.54  3.000
 POW  O13  C14  N16  108.62  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
 POW  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 POW  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 POW  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 POW  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 POW  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 POW  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 POW  CONST_07  C20  C19  C18  C17    0.00   0.0  0
 POW  CONST_08  C20  C21  C22  C17    0.00   0.0  0
 POW  CONST_09  C21  C22  C17  C18    0.00   0.0  0
 POW  CONST_10  C21  C20  C19  C18    0.00   0.0  0
 POW  CONST_11  C22  C17  C18  C19    0.00   0.0  0
 POW  CONST_12  C22  C21  C20  C19    0.00   0.0  0
 POW  CONST_13  N1   C2   C3   C4   180.00   0.0  0
 POW  CONST_14  N16  C17  C18  C19  180.00   0.0  0
 POW  CONST_15  N16  C17  C22  C21  180.00   0.0  0
 POW  CONST_16  N1   C2   C7   C6   180.00   0.0  0
 POW  CONST_17  H24  C6   C7   C2   180.00   0.0  0
 POW  CONST_18  H2   C4   C3   C2   180.00   0.0  0
 POW  CONST_19  H25  C7   C2   C3   180.00   0.0  0
 POW  CONST_20  H3   C5   C4   C3   180.00   0.0  0
 POW  CONST_21  H1   C3   C4   C5   180.00   0.0  0
 POW  CONST_22  H8   C19  C18  C17  180.00   0.0  0
 POW  CONST_23  H10  C21  C22  C17  180.00   0.0  0
 POW  CONST_24  H11  C22  C17  C18  180.00   0.0  0
 POW  CONST_25  H9   C20  C19  C18  180.00   0.0  0
 POW  CONST_26  H7   C18  C19  C20  180.00   0.0  0
 POW  CONST_27  C8   N1   C2   C3   180.00   0.0  0
 POW  CONST_28  C18  C17  N16  C14  180.00   0.0  0
 POW  CONST_29  C22  C17  N16  C14    0.00   0.0  0
 POW  CONST_30  C8   N1   C2   C7     0.00   0.0  0
 POW  CONST_31  H26  N1   C2   C3     0.00   0.0  0
 POW  CONST_32  H27  N16  C17  C18    0.00   0.0  0
 POW  CONST_33  O10  C8   N1   C2   180.00   0.0  0
 POW  CONST_34  O9   C8   N1   C2     0.00   0.0  0
 POW  CONST_35  O13  C14  N16  C17  180.00   0.0  0
 POW  CONST_36  O15  C14  N16  C17    0.00   0.0  0
 POW  Var_01    C28  C29  N24  C25   35.35  30.0  1
 POW  Var_02    C28  C27  C26  C25   27.28  30.0  1
 POW  Var_03    C29  N24  C25  C26  -71.44  30.0  1
 POW  Var_04    C29  C28  C27  C26  -62.08  30.0  1
 POW  Var_05    N24  C29  C28  C27   29.83  30.0  1
 POW  Var_06    N24  C25  C26  C27   35.49  30.0  1
 POW  Var_07    C25  N24  C23  C12  -98.40  30.0  3
 POW  Var_08    H4   C11  O10  C8    38.41  30.0  1

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
 POW  chir_01  C12  C23  C11  O13  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
 POW  plan-1  C17  0.020
 POW  plan-1  C18  0.020
 POW  plan-1  C19  0.020
 POW  plan-1  C20  0.020
 POW  plan-1  C21  0.020
 POW  plan-1  C22  0.020
 POW  plan-1  N16  0.020
 POW  plan-1  H7   0.020
 POW  plan-1  H8   0.020
 POW  plan-1  H9   0.020
 POW  plan-1  H10  0.020
 POW  plan-1  H11  0.020
 POW  plan-2  C2   0.020
 POW  plan-2  C3   0.020
 POW  plan-2  C4   0.020
 POW  plan-2  C5   0.020
 POW  plan-2  C6   0.020
 POW  plan-2  C7   0.020
 POW  plan-2  N1   0.020
 POW  plan-2  H1   0.020
 POW  plan-2  H2   0.020
 POW  plan-2  H3   0.020
 POW  plan-2  H24  0.020
 POW  plan-2  H25  0.020
 POW  plan-3  C2   0.020
 POW  plan-3  C8   0.020
 POW  plan-3  N1   0.020
 POW  plan-3  H26  0.020
 POW  plan-4  C17  0.020
 POW  plan-4  N16  0.020
 POW  plan-4  H27  0.020
 POW  plan-4  C14  0.020
 POW  plan-5  C8   0.020
 POW  plan-5  N1   0.020
 POW  plan-5  O10  0.020
 POW  plan-5  O9   0.020
 POW  plan-6  N16  0.020
 POW  plan-6  O13  0.020
 POW  plan-6  O15  0.020
 POW  plan-6  C14  0.020

