# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 11:26:23 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC
#
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
 45E  45E  1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone  ligand  55  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45E
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
 45E  O17  O  O     0  -0.478   2.2913  -1.8088  -0.9980
 45E  C16  C  C     0   0.536   2.1278  -0.6627  -0.6202
 45E  C18  C  CH2   0  -0.327   3.3186   0.2105  -0.2430
 45E  O19  O  O2    0  -0.466   4.4704  -0.5632  -0.4271
 45E  C20  C  CR6   0   0.399   5.6703   0.0017  -0.1667
 45E  C26  C  CR16  0  -0.396   6.7782  -0.8285  -0.3420
 45E  C24  C  CR6   0   0.111   8.0649  -0.3640  -0.1098
 45E  C25  C  CH3   0  -0.722   9.2486  -1.2609  -0.3303
 45E  C23  C  CR16  0  -0.322   8.2379   0.9565   0.3097
 45E  C22  C  CR16  0  -0.228   7.1385   1.7785   0.4860
 45E  C21  C  CR16  0  -0.393   5.8473   1.3162   0.2531
 45E  N13  N  NT    0  -0.465   0.9130  -0.0855  -0.5148
 45E  C12  C  CH2   0  -0.313  -0.2955  -0.8224  -0.8267
 45E  C11  C  CH2   0  -0.307  -1.2270  -0.8615   0.3763
 45E  C14  C  CH2   0  -0.328   0.6489   1.2640  -0.0526
 45E  C15  C  CH2   0  -0.297  -0.2675   1.2337   1.1609
 45E  N10  N  NT    0  -0.456  -1.4746   0.4802   0.8731
 45E  C8   C  C     0   0.534  -2.6911   1.0129   1.1086
 45E  O9   O  O     0  -0.478  -2.8589   2.1624   1.4859
 45E  C7   C  CR6   0  -0.199  -3.8778   0.1104   0.9411
 45E  C6   C  CR16  0  -0.273  -4.1512  -0.8609   1.9034
 45E  C5   C  CR16  0  -0.246  -5.3125  -1.6035   1.8081
 45E  C4   C  CR16  0  -0.387  -6.2091  -1.3896   0.7667
 45E  C27  C  CR6   0   0.269  -4.7647   0.3380  -0.0982
 45E  O28  O  O2    0  -0.478  -4.5029   1.3071  -1.0135
 45E  C29  C  CH3   0  -0.416  -3.9294   0.8409  -2.2282
 45E  C3   C  CR6   0   0.338  -5.9434  -0.4211  -0.1949
 45E  O2   O  O2    0  -0.463  -6.7447  -0.1294  -1.2315
 45E  C1   C  CH3   0  -0.439  -7.9446  -0.8638  -1.3817
 45E  H1   H  HCH2  0   0.266   3.3337   1.1082  -0.8737
 45E  H2   H  HCH2  0   0.263   3.2279   0.5413   0.7990
 45E  H3   H  HCR6  0   0.254   6.6189  -1.8524  -0.6616
 45E  H4   H  HCH3  0   0.250   9.5890  -1.2083  -1.3665
 45E  H5   H  HCH3  0   0.244  10.0891  -0.9724   0.3004
 45E  H6   H  HCH3  0   0.244   9.0090  -2.3030  -0.1207
 45E  H7   H  HCR6  0   0.245   9.2339   1.3361   0.5009
 45E  H8   H  HCR6  0   0.258   7.2779   2.8005   0.8147
 45E  H9   H  HCR6  0   0.276   5.0119   1.9855   0.4058
 45E  H10  H  HCH2  0   0.255  -0.7987  -0.3387  -1.6705
 45E  H11  H  HCH2  0   0.282  -0.0453  -1.8364  -1.1249
 45E  H12  H  HCH2  0   0.282  -2.1605  -1.3360   0.0832
 45E  H13  H  HCH2  0   0.260  -0.7785  -1.4692   1.1686
 45E  H14  H  HCH2  0   0.284   1.5650   1.7848   0.2131
 45E  H15  H  HCH2  0   0.264   0.1778   1.8337  -0.8596
 45E  H16  H  HCH2  0   0.256   0.2553   0.7655   2.0012
 45E  H17  H  HCH2  0   0.279  -0.5285   2.2483   1.4480
 45E  H18  H  HCR6  0   0.265  -3.4551  -1.0292   2.7151
 45E  H19  H  HCR6  0   0.264  -5.5353  -2.3566   2.5520
 45E  H20  H  HCR6  0   0.287  -7.1104  -1.9854   0.7199
 45E  H21  H  HCH3  0   0.245  -3.7969   1.7068  -2.8732
 45E  H22  H  HCH3  0   0.214  -2.9514   0.3828  -2.0562
 45E  H23  H  HCH3  0   0.231  -4.5697   0.1175  -2.7358
 45E  H24  H  HCH3  0   0.262  -8.4398  -0.4667  -2.2640
 45E  H25  H  HCH3  0   0.231  -7.7539  -1.9292  -1.5333
 45E  H26  H  HCH3  0   0.231  -8.6065  -0.7427  -0.5207

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
 45E  C1   O2   single    1.415  0.020  1.415
 45E  O2   C3   single    1.342  0.020  1.342
 45E  O28  C29  single    1.422  0.020  1.422
 45E  O28  C27  single    1.358  0.020  1.358
 45E  C3   C4   aromatic  1.390  0.020  1.390
 45E  C3   C27  aromatic  1.405  0.020  1.405
 45E  C4   C5   aromatic  1.391  0.020  1.391
 45E  C27  C7   aromatic  1.385  0.020  1.385
 45E  C5   C6   aromatic  1.382  0.020  1.382
 45E  C7   C6   aromatic  1.394  0.020  1.394
 45E  C7   C8   single    1.500  0.020  1.500
 45E  O9   C8   double    1.221  0.020  1.221
 45E  C8   N10  single    1.349  0.020  1.349
 45E  N10  C15  single    1.452  0.020  1.452
 45E  N10  C11  single    1.452  0.020  1.452
 45E  C15  C14  single    1.521  0.020  1.521
 45E  C11  C12  single    1.522  0.020  1.522
 45E  C14  N13  single    1.451  0.020  1.451
 45E  C12  N13  single    1.449  0.020  1.449
 45E  N13  C16  single    1.349  0.020  1.349
 45E  C16  O17  double    1.218  0.020  1.218
 45E  C16  C18  single    1.524  0.020  1.524
 45E  C18  O19  single    1.400  0.020  1.400
 45E  O19  C20  single    1.352  0.020  1.352
 45E  C20  C26  aromatic  1.395  0.020  1.395
 45E  C20  C21  aromatic  1.391  0.020  1.391
 45E  C26  C24  aromatic  1.388  0.020  1.388
 45E  C21  C22  aromatic  1.391  0.020  1.391
 45E  C24  C25  single    1.501  0.020  1.501
 45E  C24  C23  aromatic  1.396  0.020  1.396
 45E  C22  C23  aromatic  1.384  0.020  1.384
 45E  C18  H1   single    0.970  0.020  1.090
 45E  C18  H2   single    0.970  0.020  1.090
 45E  C26  H3   single    0.930  0.020  1.080
 45E  C25  H4   single    0.970  0.020  1.090
 45E  C25  H5   single    0.970  0.020  1.090
 45E  C25  H6   single    0.970  0.020  1.090
 45E  C23  H7   single    0.930  0.020  1.080
 45E  C22  H8   single    0.930  0.020  1.080
 45E  C21  H9   single    0.930  0.020  1.080
 45E  C12  H10  single    0.970  0.020  1.090
 45E  C12  H11  single    0.970  0.020  1.090
 45E  C11  H12  single    0.970  0.020  1.090
 45E  C11  H13  single    0.970  0.020  1.090
 45E  C14  H14  single    0.970  0.020  1.090
 45E  C14  H15  single    0.970  0.020  1.090
 45E  C15  H16  single    0.970  0.020  1.090
 45E  C15  H17  single    0.970  0.020  1.090
 45E  C6   H18  single    0.930  0.020  1.080
 45E  C5   H19  single    0.930  0.020  1.080
 45E  C4   H20  single    0.930  0.020  1.080
 45E  C29  H21  single    0.970  0.020  1.090
 45E  C29  H22  single    0.970  0.020  1.090
 45E  C29  H23  single    0.970  0.020  1.090
 45E  C1   H24  single    0.970  0.020  1.090
 45E  C1   H25  single    0.970  0.020  1.090
 45E  C1   H26  single    0.970  0.020  1.090

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
 45E  N13  C16  C18  116.05  3.000
 45E  C18  C16  O17  120.74  3.000
 45E  N13  C16  O17  123.21  3.000
 45E  H2   C18  H1   107.48  3.000
 45E  H2   C18  O19  111.07  3.000
 45E  H1   C18  O19  111.43  3.000
 45E  H2   C18  C16  110.08  3.000
 45E  H1   C18  C16  109.71  3.000
 45E  O19  C18  C16  107.08  3.000
 45E  C20  O19  C18  118.31  3.000
 45E  C21  C20  C26  119.94  3.000
 45E  C21  C20  O19  124.47  3.000
 45E  C26  C20  O19  115.59  3.000
 45E  H3   C26  C24  120.11  3.000
 45E  H3   C26  C20  118.83  3.000
 45E  C24  C26  C20  121.07  3.000
 45E  C23  C24  C25  120.76  3.000
 45E  C23  C24  C26  118.80  3.000
 45E  C25  C24  C26  120.44  3.000
 45E  H6   C25  H5   108.15  3.000
 45E  H6   C25  H4   107.28  3.000
 45E  H5   C25  H4   107.22  3.000
 45E  H6   C25  C24  111.70  3.000
 45E  H5   C25  C24  111.41  3.000
 45E  H4   C25  C24  110.87  3.000
 45E  H7   C23  C22  119.99  3.000
 45E  H7   C23  C24  119.90  3.000
 45E  C22  C23  C24  120.11  3.000
 45E  H8   C22  C21  118.96  3.000
 45E  H8   C22  C23  119.80  3.000
 45E  C21  C22  C23  121.24  3.000
 45E  H9   C21  C22  119.20  3.000
 45E  H9   C21  C20  121.95  3.000
 45E  C22  C21  C20  118.86  3.000
 45E  C14  N13  C12  112.93  3.000
 45E  C12  N13  C16  121.10  3.000
 45E  C14  N13  C16  125.93  3.000
 45E  H11  C12  H10  107.85  3.000
 45E  H11  C12  C11  109.51  3.000
 45E  H10  C12  C11  109.83  3.000
 45E  H11  C12  N13  109.98  3.000
 45E  H10  C12  N13  108.93  3.000
 45E  C11  C12  N13  110.69  3.000
 45E  H13  C11  H12  107.73  3.000
 45E  H13  C11  N10  109.59  3.000
 45E  H12  C11  N10  110.43  3.000
 45E  H13  C11  C12  109.61  3.000
 45E  H12  C11  C12  108.88  3.000
 45E  N10  C11  C12  110.55  3.000
 45E  H15  C14  H14  107.07  3.000
 45E  H15  C14  C15  109.84  3.000
 45E  H14  C14  C15  108.81  3.000
 45E  H15  C14  N13  109.13  3.000
 45E  H14  C14  N13  111.73  3.000
 45E  C15  C14  N13  110.21  3.000
 45E  H17  C15  H16  108.13  3.000
 45E  H17  C15  N10  109.72  3.000
 45E  H16  C15  N10  109.11  3.000
 45E  H17  C15  C14  109.70  3.000
 45E  H16  C15  C14  109.46  3.000
 45E  N10  C15  C14  110.68  3.000
 45E  C8   N10  C15  120.69  3.000
 45E  C15  N10  C11  113.93  3.000
 45E  C8   N10  C11  125.34  3.000
 45E  C7   C8   O9   119.47  3.000
 45E  O9   C8   N10  123.33  3.000
 45E  C7   C8   N10  117.15  3.000
 45E  C27  C7   C6   120.45  3.000
 45E  C6   C7   C8   119.81  3.000
 45E  C27  C7   C8   119.43  3.000
 45E  H18  C6   C5   120.58  3.000
 45E  H18  C6   C7   119.98  3.000
 45E  C5   C6   C7   119.44  3.000
 45E  H19  C5   C4   119.29  3.000
 45E  H19  C5   C6   119.99  3.000
 45E  C4   C5   C6   120.72  3.000
 45E  H20  C4   C3   120.88  3.000
 45E  H20  C4   C5   119.01  3.000
 45E  C3   C4   C5   120.12  3.000
 45E  C3   C27  O28  120.04  3.000
 45E  C3   C27  C7   119.99  3.000
 45E  O28  C27  C7   119.96  3.000
 45E  C29  O28  C27  114.79  3.000
 45E  H23  C29  H22  108.68  3.000
 45E  H23  C29  H21  108.87  3.000
 45E  H22  C29  H21  108.53  3.000
 45E  H23  C29  O28  112.21  3.000
 45E  H22  C29  O28  111.32  3.000
 45E  H21  C29  O28  107.13  3.000
 45E  O2   C3   C27  115.88  3.000
 45E  C27  C3   C4   119.27  3.000
 45E  O2   C3   C4   124.84  3.000
 45E  C1   O2   C3   118.39  3.000
 45E  H26  C1   H25  108.85  3.000
 45E  H26  C1   H24  108.85  3.000
 45E  H25  C1   H24  108.85  3.000
 45E  H26  C1   O2   111.86  3.000
 45E  H25  C1   O2   111.89  3.000
 45E  H24  C1   O2   106.43  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
 45E  CONST_01  C23  C24  C26  C20     0.00   0.0  0
 45E  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 45E  CONST_03  C22  C21  C20  C26     0.00   0.0  0
 45E  CONST_04  C22  C23  C24  C26     0.00   0.0  0
 45E  CONST_05  C21  C20  C26  C24     0.00   0.0  0
 45E  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 45E  CONST_07  C4   C3   C27  C7      0.00   0.0  0
 45E  CONST_08  C4   C5   C6   C7      0.00   0.0  0
 45E  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 45E  CONST_10  C3   C27  C7   C6      0.00   0.0  0
 45E  CONST_11  C27  C3   C4   C5      0.00   0.0  0
 45E  CONST_12  C27  C7   C6   C5      0.00   0.0  0
 45E  CONST_13  C24  C26  C20  O19   180.00   0.0  0
 45E  CONST_14  C22  C21  C20  O19   180.00   0.0  0
 45E  CONST_15  C25  C24  C26  C20   180.00   0.0  0
 45E  CONST_16  C22  C23  C24  C25   180.00   0.0  0
 45E  CONST_17  C3   C27  C7   C8    180.00   0.0  0
 45E  CONST_18  C5   C6   C7   C8    180.00   0.0  0
 45E  CONST_19  O2   C3   C27  C7    180.00   0.0  0
 45E  CONST_20  O28  C27  C7   C6    180.00   0.0  0
 45E  CONST_21  O2   C3   C4   C5    180.00   0.0  0
 45E  CONST_22  O28  C27  C3   C4    180.00   0.0  0
 45E  CONST_23  C7   C8   N10  C11     0.00   0.0  0
 45E  CONST_24  C7   C8   N10  C15   180.00   0.0  0
 45E  CONST_25  H8   C22  C21  C20   180.00   0.0  0
 45E  CONST_26  H9   C21  C20  C26   180.00   0.0  0
 45E  CONST_27  H7   C23  C24  C26   180.00   0.0  0
 45E  CONST_28  H3   C26  C24  C23   180.00   0.0  0
 45E  CONST_29  H19  C5   C6   C7    180.00   0.0  0
 45E  CONST_30  H20  C4   C5   C6    180.00   0.0  0
 45E  CONST_31  H18  C6   C5   C4    180.00   0.0  0
 45E  CONST_32  C14  N13  C16  O17   180.00   0.0  0
 45E  CONST_33  C12  N13  C16  O17     0.00   0.0  0
 45E  CONST_34  C14  N13  C16  C18     0.00   0.0  0
 45E  CONST_35  C12  N13  C16  C18   180.00   0.0  0
 45E  CONST_36  O9   C8   N10  C11   180.00   0.0  0
 45E  CONST_37  O9   C8   N10  C15     0.00   0.0  0
 45E  Var_01    N10  C15  C14  N13   -53.96  30.0  1
 45E  Var_02    N10  C11  C12  N13    53.16  30.0  1
 45E  Var_03    C15  N10  C11  C12   -53.60  30.0  1
 45E  Var_04    C15  C14  N13  C12    56.63  30.0  1
 45E  Var_05    C14  C15  N10  C11    54.17  30.0  1
 45E  Var_06    C14  N13  C12  C11   -56.38  30.0  1
 45E  Var_07    C27  C7   C8   N10  -111.74  30.0  2
 45E  Var_08    C26  C20  O19  C18   178.70  30.0  2
 45E  Var_09    C3   C27  O28  C29   -82.14  30.0  2
 45E  Var_10    H4   C25  C24  C26    87.57  30.0  2
 45E  Var_11    N13  C16  C18  O19  -179.65  30.0  2
 45E  Var_12    H1   C18  O19  C20    59.44  30.0  1
 45E  Var_13    H21  C29  O28  C27   178.57  30.0  3
 45E  Var_14    H24  C1   O2   C3    179.45  30.0  3

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
 45E  plan-1  O19  0.020
 45E  plan-1  C20  0.020
 45E  plan-1  C26  0.020
 45E  plan-1  C24  0.020
 45E  plan-1  C25  0.020
 45E  plan-1  C23  0.020
 45E  plan-1  C22  0.020
 45E  plan-1  C21  0.020
 45E  plan-1  H3   0.020
 45E  plan-1  H7   0.020
 45E  plan-1  H8   0.020
 45E  plan-1  H9   0.020
 45E  plan-2  C8   0.020
 45E  plan-2  C7   0.020
 45E  plan-2  C6   0.020
 45E  plan-2  C5   0.020
 45E  plan-2  C4   0.020
 45E  plan-2  C27  0.020
 45E  plan-2  O28  0.020
 45E  plan-2  C3   0.020
 45E  plan-2  O2   0.020
 45E  plan-2  H18  0.020
 45E  plan-2  H19  0.020
 45E  plan-2  H20  0.020
 45E  plan-3  C11  0.020
 45E  plan-3  C15  0.020
 45E  plan-3  N10  0.020
 45E  plan-3  C8   0.020
 45E  plan-3  O9   0.020
 45E  plan-3  C7   0.020
 45E  plan-4  O17  0.020
 45E  plan-4  C16  0.020
 45E  plan-4  C18  0.020
 45E  plan-4  N13  0.020
 45E  plan-4  C12  0.020
 45E  plan-4  C14  0.020

