# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:10:32 2021
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3
#
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
 QB5  QB5  4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide  ligand  50  28  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QB5
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
 QB5  C10  C  CR16  0  -0.310  43.1132  16.4232   8.5626
 QB5  C15  C  CR16  0  -0.360  42.7729  19.0247   9.4574
 QB5  C17  C  CR6   0   0.341  41.7801  18.4188   8.7155
 QB5  C22  C  CR6   0   0.065  39.6284  18.8802  10.5817
 QB5  C01  C  CH3   0  -0.789  39.3889  15.0914   6.3445
 QB5  C05  C  C     0   0.516  40.7292  15.3260   6.9925
 QB5  O06  O  O     0  -0.466  41.5873  14.4630   7.0393
 QB5  C09  C  CR6   0   0.293  41.9315  17.0969   8.2596
 QB5  C12  C  CR16  0  -0.309  44.0920  17.0338   9.3322
 QB5  C14  C  CR6   0  -0.028  43.9305  18.3323   9.7978
 QB5  O18  O  O2    0  -0.503  40.6265  19.0526   8.3765
 QB5  C19  C  CH2   0  -0.269  39.9506  19.7686   9.4155
 QB5  C23  C  CR16  0  -0.284  38.6924  17.8573  10.4383
 QB5  C25  C  CR16  0  -0.242  38.4121  17.0066  11.4963
 QB5  C27  C  CR16  0  -0.264  39.0677  17.1687  12.7122
 QB5  C29  C  CR16  0  -0.236  40.0050  18.1807  12.8609
 QB5  C31  C  CR16  0  -0.271  40.2872  19.0277  11.7969
 QB5  C33  C  C     0   0.543  44.9335  19.0404  10.6455
 QB5  O34  O  O     0  -0.493  44.9925  20.2636  10.6688
 QB5  N35  N  NH1   0  -0.638  45.7540  18.2575  11.3668
 QB5  C37  C  CH2   0  -0.298  46.6447  18.7880  12.3744
 QB5  C40  C  CH2   0  -0.527  45.9225  19.1938  13.6656
 QB5  C43  C  CR5   0   0.117  45.0435  18.1090  14.1900
 QB5  C44  C  CR15  0  -0.125  45.3796  17.0635  15.0080
 QB5  N46  N  NR15  0  -0.564  44.2449  16.3144  15.1285
 QB5  C48  C  CR15  0   0.086  43.2840  16.9151  14.4008
 QB5  N50  N  N     0  -0.422  43.7288  17.9999  13.8202
 QB5  H1   H  HCR6  0   0.289  43.2733  15.4177   8.2123
 QB5  H2   H  HCR6  0   0.272  42.6482  20.0458   9.7936
 QB5  H3   H  HCH3  0   0.272  39.5107  14.4563   5.4697
 QB5  H4   H  HCH3  0   0.279  38.7399  14.5653   7.0471
 QB5  H5   H  HCH3  0   0.257  38.8856  16.0092   6.0454
 QB5  H6   H  HNH1  0   0.410  40.0892  17.1954   7.4222
 QB5  H7   H  HCR6  0   0.259  44.9947  16.4734   9.5389
 QB5  H8   H  HCH2  0   0.247  40.5380  20.6339   9.7348
 QB5  H9   H  HCH2  0   0.272  39.0440  20.1469   8.9438
 QB5  H10  H  HCR6  0   0.250  38.1713  17.7318   9.4960
 QB5  H11  H  HCR6  0   0.258  37.6795  16.2191  11.3768
 QB5  H12  H  HCR6  0   0.258  38.8450  16.5074  13.5399
 QB5  H13  H  HCR6  0   0.250  40.5248  18.3107  13.8011
 QB5  H14  H  HCR6  0   0.248  41.0301  19.8066  11.9180
 QB5  H15  H  HNH1  0   0.398  45.5196  17.2824  11.4522
 QB5  H16  H  HCH2  0   0.250  47.3806  18.0137  12.5913
 QB5  H17  H  HCH2  0   0.250  47.1864  19.6412  11.9662
 QB5  H18  H  HCH2  0   0.246  46.6807  19.4662  14.4031
 QB5  H19  H  HCH2  0   0.246  45.3228  20.0856  13.4783
 QB5  H20  H  HCR5  0   0.279  46.3014  16.8002  15.4993
 QB5  H21  H  HNR5  0   0.416  44.1428  15.4712  15.6698
 QB5  H22  H  HCR5  0   0.260  42.2820  16.5207  14.3301
 QB5  N07  N  NH1   0  -0.728  40.8693  16.5656   7.5346

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
 QB5  C01  C05  single    1.507  0.020  1.507
 QB5  O06  C05  double    1.218  0.020  1.218
 QB5  C05  N07  single    1.360  0.020  1.360
 QB5  N07  C09  single    1.391  0.020  1.391
 QB5  C10  C09  aromatic  1.394  0.020  1.394
 QB5  C10  C12  aromatic  1.387  0.020  1.387
 QB5  C09  C17  aromatic  1.406  0.020  1.406
 QB5  C12  C14  aromatic  1.389  0.020  1.389
 QB5  O18  C17  single    1.359  0.020  1.359
 QB5  O18  C19  single    1.431  0.020  1.431
 QB5  C17  C15  aromatic  1.380  0.020  1.380
 QB5  C14  C15  aromatic  1.391  0.020  1.391
 QB5  C14  C33  single    1.492  0.020  1.492
 QB5  C19  C22  single    1.501  0.020  1.501
 QB5  C33  O34  double    1.225  0.020  1.225
 QB5  C33  N35  single    1.344  0.020  1.344
 QB5  C22  C23  aromatic  1.394  0.020  1.394
 QB5  C22  C31  aromatic  1.390  0.020  1.390
 QB5  C23  C25  aromatic  1.386  0.020  1.386
 QB5  N35  C37  single    1.446  0.020  1.446
 QB5  C31  C29  aromatic  1.389  0.020  1.389
 QB5  C37  C40  single    1.534  0.020  1.534
 QB5  C25  C27  aromatic  1.391  0.020  1.391
 QB5  C40  C43  single    1.491  0.020  1.491
 QB5  C29  C27  aromatic  1.387  0.020  1.387
 QB5  N50  C43  aromatic  1.370  0.020  1.370
 QB5  N50  C48  aromatic  1.308  0.020  1.308
 QB5  C43  C44  aromatic  1.369  0.020  1.369
 QB5  C48  N46  aromatic  1.347  0.020  1.347
 QB5  C44  N46  aromatic  1.365  0.020  1.365
 QB5  C10  H1   single    0.930  0.020  1.080
 QB5  C15  H2   single    0.930  0.020  1.080
 QB5  C01  H3   single    0.970  0.020  1.090
 QB5  C01  H4   single    0.970  0.020  1.090
 QB5  C01  H5   single    0.970  0.020  1.090
 QB5  N07  H6   single    0.860  0.020  1.020
 QB5  C12  H7   single    0.930  0.020  1.080
 QB5  C19  H8   single    0.970  0.020  1.090
 QB5  C19  H9   single    0.970  0.020  1.090
 QB5  C23  H10  single    0.930  0.020  1.080
 QB5  C25  H11  single    0.930  0.020  1.080
 QB5  C27  H12  single    0.930  0.020  1.080
 QB5  C29  H13  single    0.930  0.020  1.080
 QB5  C31  H14  single    0.930  0.020  1.080
 QB5  N35  H15  single    0.890  0.020  1.040
 QB5  C37  H16  single    0.970  0.020  1.090
 QB5  C37  H17  single    0.970  0.020  1.090
 QB5  C40  H18  single    0.970  0.020  1.090
 QB5  C40  H19  single    0.970  0.020  1.090
 QB5  C44  H20  single    0.930  0.020  1.080
 QB5  N46  H21  single    0.860  0.020  1.020
 QB5  C48  H22  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
 QB5  H1   C10  C12  119.13  3.000
 QB5  H1   C10  C09  120.45  3.000
 QB5  C12  C10  C09  120.42  3.000
 QB5  H2   C15  C14  119.31  3.000
 QB5  H2   C15  C17  119.90  3.000
 QB5  C14  C15  C17  120.78  3.000
 QB5  O18  C17  C09  116.66  3.000
 QB5  O18  C17  C15  122.69  3.000
 QB5  C09  C17  C15  120.64  3.000
 QB5  C31  C22  C23  119.08  3.000
 QB5  C31  C22  C19  120.97  3.000
 QB5  C23  C22  C19  119.91  3.000
 QB5  H5   C01  H4   107.96  3.000
 QB5  H5   C01  H3   108.85  3.000
 QB5  H4   C01  H3   107.63  3.000
 QB5  H5   C01  C05  113.46  3.000
 QB5  H4   C01  C05  109.08  3.000
 QB5  H3   C01  C05  109.70  3.000
 QB5  N07  C05  O06  123.91  3.000
 QB5  N07  C05  C01  113.88  3.000
 QB5  O06  C05  C01  122.20  3.000
 QB5  N07  C09  C17  116.46  3.000
 QB5  C17  C09  C10  118.37  3.000
 QB5  N07  C09  C10  125.17  3.000
 QB5  H7   C12  C14  121.13  3.000
 QB5  H7   C12  C10  117.82  3.000
 QB5  C14  C12  C10  121.04  3.000
 QB5  C33  C14  C12  123.78  3.000
 QB5  C33  C14  C15  117.53  3.000
 QB5  C12  C14  C15  118.69  3.000
 QB5  C19  O18  C17  116.93  3.000
 QB5  H9   C19  H8   107.38  3.000
 QB5  H9   C19  O18  104.61  3.000
 QB5  H8   C19  O18  110.74  3.000
 QB5  H9   C19  C22  111.29  3.000
 QB5  H8   C19  C22  110.90  3.000
 QB5  O18  C19  C22  111.67  3.000
 QB5  H10  C23  C25  119.68  3.000
 QB5  H10  C23  C22  119.81  3.000
 QB5  C25  C23  C22  120.51  3.000
 QB5  H11  C25  C27  120.03  3.000
 QB5  H11  C25  C23  119.95  3.000
 QB5  C27  C25  C23  120.02  3.000
 QB5  H12  C27  C29  120.18  3.000
 QB5  H12  C27  C25  120.01  3.000
 QB5  C29  C27  C25  119.81  3.000
 QB5  H13  C29  C31  119.65  3.000
 QB5  H13  C29  C27  120.35  3.000
 QB5  C31  C29  C27  120.00  3.000
 QB5  H14  C31  C29  119.48  3.000
 QB5  H14  C31  C22  119.94  3.000
 QB5  C29  C31  C22  120.58  3.000
 QB5  N35  C33  O34  122.83  3.000
 QB5  N35  C33  C14  116.03  3.000
 QB5  O34  C33  C14  121.14  3.000
 QB5  H15  N35  C37  116.10  3.000
 QB5  H15  N35  C33  117.88  3.000
 QB5  C37  N35  C33  122.44  3.000
 QB5  H17  C37  H16  107.16  3.000
 QB5  H17  C37  C40  110.01  3.000
 QB5  H16  C37  C40  109.78  3.000
 QB5  H17  C37  N35  109.41  3.000
 QB5  H16  C37  N35  107.09  3.000
 QB5  C40  C37  N35  113.18  3.000
 QB5  H19  C40  H18  107.08  3.000
 QB5  H19  C40  C43  109.33  3.000
 QB5  H18  C40  C43  110.68  3.000
 QB5  H19  C40  C37  109.30  3.000
 QB5  H18  C40  C37  107.90  3.000
 QB5  C43  C40  C37  112.39  3.000
 QB5  N50  C43  C44  109.63  3.000
 QB5  C44  C43  C40  128.37  3.000
 QB5  N50  C43  C40  121.91  3.000
 QB5  H20  C44  N46  122.48  3.000
 QB5  H20  C44  C43  131.99  3.000
 QB5  N46  C44  C43  105.53  3.000
 QB5  H21  N46  C48  126.26  3.000
 QB5  H21  N46  C44  126.24  3.000
 QB5  C48  N46  C44  107.50  3.000
 QB5  H22  C48  N50  126.14  3.000
 QB5  H22  C48  N46  122.33  3.000
 QB5  N50  C48  N46  111.53  3.000
 QB5  C48  N50  C43  105.81  3.000
 QB5  H6   N07  C09  114.21  3.000
 QB5  H6   N07  C05  116.41  3.000
 QB5  C09  N07  C05  129.36  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
 QB5  CONST_01  C15  C17  C09  C10    0.00   0.0  0
 QB5  CONST_02  C15  C14  C12  C10    0.00   0.0  0
 QB5  CONST_03  C12  C10  C09  C17    0.00   0.0  0
 QB5  CONST_04  C12  C14  C15  C17    0.00   0.0  0
 QB5  CONST_05  C27  C25  C23  C22    0.00   0.0  0
 QB5  CONST_06  C27  C29  C31  C22    0.00   0.0  0
 QB5  CONST_07  C14  C12  C10  C09    0.00   0.0  0
 QB5  CONST_08  C14  C15  C17  C09    0.00   0.0  0
 QB5  CONST_09  C29  C31  C22  C23    0.00   0.0  0
 QB5  CONST_10  C29  C27  C25  C23    0.00   0.0  0
 QB5  CONST_11  C31  C22  C23  C25    0.00   0.0  0
 QB5  CONST_12  C31  C29  C27  C25    0.00   0.0  0
 QB5  CONST_13  N46  C48  N50  C43    0.00   0.0  0
 QB5  CONST_14  C48  N46  C44  C43    0.00   0.0  0
 QB5  CONST_15  C48  N50  C43  C44    0.00   0.0  0
 QB5  CONST_16  N50  C48  N46  C44    0.00   0.0  0
 QB5  CONST_17  N50  C43  C44  N46    0.00   0.0  0
 QB5  CONST_18  O18  C17  C09  C10  180.00   0.0  0
 QB5  CONST_19  C33  C14  C12  C10  180.00   0.0  0
 QB5  CONST_20  N07  C09  C17  C15  180.00   0.0  0
 QB5  CONST_21  C33  C14  C15  C17  180.00   0.0  0
 QB5  CONST_22  C12  C10  C09  N07  180.00   0.0  0
 QB5  CONST_23  O18  C17  C15  C14  180.00   0.0  0
 QB5  CONST_24  C25  C23  C22  C19  180.00   0.0  0
 QB5  CONST_25  C29  C31  C22  C19  180.00   0.0  0
 QB5  CONST_26  C48  N50  C43  C40  180.00   0.0  0
 QB5  CONST_27  N46  C44  C43  C40  180.00   0.0  0
 QB5  CONST_28  H7   C12  C14  C15  180.00   0.0  0
 QB5  CONST_29  H1   C10  C09  C17  180.00   0.0  0
 QB5  CONST_30  H11  C25  C23  C22  180.00   0.0  0
 QB5  CONST_31  H13  C29  C31  C22  180.00   0.0  0
 QB5  CONST_32  H2   C15  C17  C09  180.00   0.0  0
 QB5  CONST_33  H14  C31  C22  C23  180.00   0.0  0
 QB5  CONST_34  H12  C27  C25  C23  180.00   0.0  0
 QB5  CONST_35  H10  C23  C25  C27  180.00   0.0  0
 QB5  CONST_36  H22  C48  N50  C43  180.00   0.0  0
 QB5  CONST_37  H21  N46  C44  C43  180.00   0.0  0
 QB5  CONST_38  H20  C44  N46  C48  180.00   0.0  0
 QB5  CONST_39  C05  N07  C09  C10    0.00   0.0  0
 QB5  CONST_40  C05  N07  C09  C17  180.00   0.0  0
 QB5  CONST_41  H6   N07  C09  C10  180.00   0.0  0
 QB5  CONST_42  C09  N07  C05  C01  180.00   0.0  0
 QB5  CONST_43  C09  N07  C05  O06    0.00   0.0  0
 QB5  CONST_44  C37  N35  C33  C14  180.00   0.0  0
 QB5  CONST_45  H15  N35  C33  C14    0.00   0.0  0
 QB5  CONST_46  C37  N35  C33  O34    0.00   0.0  0
 QB5  Var_01    O34  C33  C14  C15  -24.37  30.0  2
 QB5  Var_02    C22  C19  O18  C17  -56.71  30.0  3
 QB5  Var_03    C23  C22  C19  O18  -67.46  30.0  2
 QB5  Var_04    N50  C43  C40  C37  -90.16  30.0  2
 QB5  Var_05    C43  C40  C37  N35   51.00  30.0  3
 QB5  Var_06    C40  C37  N35  C33   74.99  30.0  3
 QB5  Var_07    H3   C01  C05  O06  -36.40  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
 QB5  plan-1  C40  0.020
 QB5  plan-1  C43  0.020
 QB5  plan-1  C44  0.020
 QB5  plan-1  N46  0.020
 QB5  plan-1  C48  0.020
 QB5  plan-1  N50  0.020
 QB5  plan-1  H20  0.020
 QB5  plan-1  H21  0.020
 QB5  plan-1  H22  0.020
 QB5  plan-2  C10  0.020
 QB5  plan-2  C15  0.020
 QB5  plan-2  C17  0.020
 QB5  plan-2  C09  0.020
 QB5  plan-2  C12  0.020
 QB5  plan-2  C14  0.020
 QB5  plan-2  O18  0.020
 QB5  plan-2  C33  0.020
 QB5  plan-2  H1   0.020
 QB5  plan-2  H2   0.020
 QB5  plan-2  H7   0.020
 QB5  plan-2  N07  0.020
 QB5  plan-3  C22  0.020
 QB5  plan-3  C19  0.020
 QB5  plan-3  C23  0.020
 QB5  plan-3  C25  0.020
 QB5  plan-3  C27  0.020
 QB5  plan-3  C29  0.020
 QB5  plan-3  C31  0.020
 QB5  plan-3  H10  0.020
 QB5  plan-3  H11  0.020
 QB5  plan-3  H12  0.020
 QB5  plan-3  H13  0.020
 QB5  plan-3  H14  0.020
 QB5  plan-4  C01  0.020
 QB5  plan-4  C05  0.020
 QB5  plan-4  O06  0.020
 QB5  plan-4  C09  0.020
 QB5  plan-4  H6   0.020
 QB5  plan-4  N07  0.020
 QB5  plan-5  C14  0.020
 QB5  plan-5  C33  0.020
 QB5  plan-5  O34  0.020
 QB5  plan-5  N35  0.020
 QB5  plan-5  C37  0.020
 QB5  plan-5  H15  0.020

