# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:44:31 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](C(=O)Nc1ccc(cc1)C(=O)NO)c2ccccc2
#
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
 QCP  QCP  N-hydroxy-4-{[(2S)-3-methyl-2-phenylbutanoyl]amino}benzamide  ligand  43  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QCP
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
 QCP  C10   C  CH1   0  -0.223   3.2627   1.9492   1.1780
 QCP  C13   C  CR6   0   0.160   3.4615  -0.2262  -0.1606
 QCP  C15   C  CR16  0  -0.241   4.5034  -1.6538  -1.8134
 QCP  C17   C  CR16  0  -0.241   4.7292  -2.1670   0.5189
 QCP  C20   C  CR16  0  -0.338  -1.9446   0.8864  -1.1415
 QCP  C21   C  CR16  0  -0.266  -3.2989   0.6195  -1.1254
 QCP  C03   C  CR6   0  -0.078  -3.8686  -0.0913  -0.0695
 QCP  C04   C  CR16  0  -0.255  -3.0414  -0.5081   0.9678
 QCP  C05   C  CR16  0  -0.304  -1.6798  -0.2574   0.9588
 QCP  C06   C  CR6   0   0.384  -1.1143   0.4491  -0.1054
 QCP  C08   C  C     0   0.570   1.2567   0.5160   0.6513
 QCP  C09   C  CH1   0  -0.457   2.6193   0.9887   0.1598
 QCP  C11   C  CH3   0  -0.651   4.6304   2.4030   0.6808
 QCP  C12   C  CH3   0  -0.664   2.3591   3.1556   1.4201
 QCP  C14   C  CR16  0  -0.312   3.7395  -0.5402  -1.4877
 QCP  C16   C  CR16  0  -0.269   5.0013  -2.4717  -0.8095
 QCP  C18   C  CR16  0  -0.297   3.9648  -1.0549   0.8414
 QCP  N07   N  NH1   0  -0.742   0.2398   0.7578  -0.2182
 QCP  N22   N  NH1   0  -0.386  -5.9499  -0.4509  -1.1828
 QCP  O01   O  O     0  -0.461  -5.8953  -0.5637   1.0783
 QCP  O19   O  O     0  -0.454   1.1165  -0.0384   1.7246
 QCP  O23   O  OH1   0  -0.540  -7.2435  -0.8816  -1.2193
 QCP  H101  H  HCH1  0   0.236   3.3937   1.4169   2.1248
 QCP  H151  H  HCR6  0   0.256   4.7087  -1.8797  -2.8519
 QCP  H171  H  HCR6  0   0.255   5.1137  -2.7996   1.3087
 QCP  H201  H  HCR6  0   0.280  -1.5245   1.4472  -1.9679
 QCP  H211  H  HCR6  0   0.268  -3.9060   0.9971  -1.9383
 QCP  H041  H  HCR6  0   0.266  -3.4615  -1.0517   1.8036
 QCP  H051  H  HCR6  0   0.287  -1.0757  -0.6135   1.7761
 QCP  H091  H  HCH1  0   0.268   2.4939   1.5543  -0.7701
 QCP  H111  H  HCH3  0   0.233   5.0725   3.1171   1.3765
 QCP  H112  H  HCH3  0   0.236   5.3261   1.5705   0.5748
 QCP  H113  H  HCH3  0   0.218   4.5472   2.8943  -0.2919
 QCP  H122  H  HCH3  0   0.235   1.4007   2.8787   1.8618
 QCP  H121  H  HCH3  0   0.238   2.8350   3.8609   2.1024
 QCP  H123  H  HCH3  0   0.221   2.1575   3.6843   0.4853
 QCP  H141  H  HCR6  0   0.251   3.3579   0.0950  -2.2786
 QCP  H161  H  HCR6  0   0.255   5.5971  -3.3404  -1.0581
 QCP  H181  H  HCR6  0   0.252   3.7653  -0.8345   1.8821
 QCP  H071  H  HNH1  0   0.420   0.4916   1.2405  -1.0672
 QCP  H221  H  HNH1  0   0.416  -5.4345  -0.6487  -2.0294
 QCP  H231  H  HOH1  0   0.479  -7.7812  -0.0910  -1.3535
 QCP  C02   C  C     0   0.498  -5.3228  -0.3981   0.0163

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
 QCP  O23  N22   single    1.364  0.020  1.364
 QCP  N22  C02   single    1.354  0.020  1.354
 QCP  O01  C02   double    1.218  0.020  1.218
 QCP  C02  C03   single    1.489  0.020  1.489
 QCP  C03  C04   aromatic  1.391  0.020  1.391
 QCP  C03  C21   aromatic  1.395  0.020  1.395
 QCP  C04  C05   aromatic  1.384  0.020  1.384
 QCP  C21  C20   aromatic  1.380  0.020  1.380
 QCP  C05  C06   aromatic  1.397  0.020  1.397
 QCP  C20  C06   aromatic  1.398  0.020  1.398
 QCP  C06  N07   single    1.393  0.020  1.393
 QCP  N07  C08   single    1.360  0.020  1.360
 QCP  O19  C08   double    1.216  0.020  1.216
 QCP  C08  C09   single    1.524  0.020  1.524
 QCP  C11  C10   single    1.524  0.020  1.524
 QCP  C09  C10   single    1.541  0.020  1.541
 QCP  C09  C13   single    1.513  0.020  1.513
 QCP  C10  C12   single    1.527  0.020  1.527
 QCP  C13  C14   aromatic  1.392  0.020  1.392
 QCP  C13  C18   aromatic  1.394  0.020  1.394
 QCP  C14  C15   aromatic  1.389  0.020  1.389
 QCP  C18  C17   aromatic  1.387  0.020  1.387
 QCP  C15  C16   aromatic  1.387  0.020  1.387
 QCP  C17  C16   aromatic  1.390  0.020  1.390
 QCP  C10  H101  single    0.970  0.020  1.090
 QCP  C15  H151  single    0.930  0.020  1.080
 QCP  C17  H171  single    0.930  0.020  1.080
 QCP  C20  H201  single    0.930  0.020  1.080
 QCP  C21  H211  single    0.930  0.020  1.080
 QCP  C04  H041  single    0.930  0.020  1.080
 QCP  C05  H051  single    0.930  0.020  1.080
 QCP  C09  H091  single    0.970  0.020  1.090
 QCP  C11  H111  single    0.970  0.020  1.090
 QCP  C11  H112  single    0.970  0.020  1.090
 QCP  C11  H113  single    0.970  0.020  1.090
 QCP  C12  H122  single    0.970  0.020  1.090
 QCP  C12  H121  single    0.970  0.020  1.090
 QCP  C12  H123  single    0.970  0.020  1.090
 QCP  C14  H141  single    0.930  0.020  1.080
 QCP  C16  H161  single    0.930  0.020  1.080
 QCP  C18  H181  single    0.930  0.020  1.080
 QCP  N07  H071  single    0.860  0.020  1.020
 QCP  N22  H221  single    0.890  0.020  1.040
 QCP  O23  H231  single    0.850  0.020  0.980

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
 QCP  H101  C10  C12   108.55  3.000
 QCP  H101  C10  C11   108.64  3.000
 QCP  C12   C10  C11   110.34  3.000
 QCP  H101  C10  C09   108.58  3.000
 QCP  C12   C10  C09   110.51  3.000
 QCP  C11   C10  C09   110.16  3.000
 QCP  C18   C13  C14   118.63  3.000
 QCP  C18   C13  C09   121.74  3.000
 QCP  C14   C13  C09   119.63  3.000
 QCP  H151  C15  C16   120.21  3.000
 QCP  H151  C15  C14   119.77  3.000
 QCP  C16   C15  C14   120.02  3.000
 QCP  H171  C17  C18   119.64  3.000
 QCP  H171  C17  C16   119.98  3.000
 QCP  C18   C17  C16   120.39  3.000
 QCP  H201  C20  C06   119.79  3.000
 QCP  H201  C20  C21   119.30  3.000
 QCP  C06   C20  C21   120.90  3.000
 QCP  H211  C21  C03   121.15  3.000
 QCP  H211  C21  C20   118.29  3.000
 QCP  C03   C21  C20   120.54  3.000
 QCP  C04   C03  C02   118.44  3.000
 QCP  C04   C03  C21   118.33  3.000
 QCP  C02   C03  C21   123.21  3.000
 QCP  H041  C04  C05   118.55  3.000
 QCP  H041  C04  C03   119.72  3.000
 QCP  C05   C04  C03   121.73  3.000
 QCP  H051  C05  C06   121.22  3.000
 QCP  H051  C05  C04   119.14  3.000
 QCP  C06   C05  C04   119.65  3.000
 QCP  N07   C06  C05   124.55  3.000
 QCP  N07   C06  C20   116.61  3.000
 QCP  C05   C06  C20   118.84  3.000
 QCP  O19   C08  N07   124.00  3.000
 QCP  O19   C08  C09   121.95  3.000
 QCP  N07   C08  C09   114.05  3.000
 QCP  H091  C09  C08   109.36  3.000
 QCP  H091  C09  C13   107.37  3.000
 QCP  C08   C09  C13   108.49  3.000
 QCP  H091  C09  C10   106.68  3.000
 QCP  C13   C09  C10   114.09  3.000
 QCP  C08   C09  C10   110.72  3.000
 QCP  H113  C11  H112  107.79  3.000
 QCP  H113  C11  H111  107.71  3.000
 QCP  H112  C11  H111  107.66  3.000
 QCP  H113  C11  C10   110.84  3.000
 QCP  H112  C11  C10   112.15  3.000
 QCP  H111  C11  C10   110.52  3.000
 QCP  H123  C12  H121  107.63  3.000
 QCP  H123  C12  H122  107.88  3.000
 QCP  H121  C12  H122  107.11  3.000
 QCP  H123  C12  C10   110.85  3.000
 QCP  H121  C12  C10   110.61  3.000
 QCP  H122  C12  C10   112.55  3.000
 QCP  H141  C14  C15   119.50  3.000
 QCP  H141  C14  C13   119.55  3.000
 QCP  C15   C14  C13   120.95  3.000
 QCP  H161  C16  C17   120.22  3.000
 QCP  H161  C16  C15   120.30  3.000
 QCP  C17   C16  C15   119.48  3.000
 QCP  H181  C18  C17   119.23  3.000
 QCP  H181  C18  C13   120.23  3.000
 QCP  C17   C18  C13   120.54  3.000
 QCP  H071  N07  C08   115.89  3.000
 QCP  H071  N07  C06   114.63  3.000
 QCP  C08   N07  C06   129.47  3.000
 QCP  H221  N22  O23   113.54  3.000
 QCP  H221  N22  C02   120.88  3.000
 QCP  O23   N22  C02   118.37  3.000
 QCP  H231  O23  N22   105.87  3.000
 QCP  O01   C02  N22   123.31  3.000
 QCP  O01   C02  C03   122.52  3.000
 QCP  N22   C02  C03   114.16  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
 QCP  CONST_01  C16   C15  C14  C13    0.00   0.0  0
 QCP  CONST_02  C16   C17  C18  C13    0.00   0.0  0
 QCP  CONST_03  C18   C13  C14  C15    0.00   0.0  0
 QCP  CONST_04  C18   C17  C16  C15    0.00   0.0  0
 QCP  CONST_05  C14   C13  C18  C17    0.00   0.0  0
 QCP  CONST_06  C14   C15  C16  C17    0.00   0.0  0
 QCP  CONST_07  C04   C03  C21  C20    0.00   0.0  0
 QCP  CONST_08  C04   C05  C06  C20    0.00   0.0  0
 QCP  CONST_09  C05   C04  C03  C21    0.00   0.0  0
 QCP  CONST_10  C05   C06  C20  C21    0.00   0.0  0
 QCP  CONST_11  C06   C05  C04  C03    0.00   0.0  0
 QCP  CONST_12  C06   C20  C21  C03    0.00   0.0  0
 QCP  CONST_13  C09   C13  C14  C15  180.00   0.0  0
 QCP  CONST_14  C09   C13  C18  C17  180.00   0.0  0
 QCP  CONST_15  C02   C03  C21  C20  180.00   0.0  0
 QCP  CONST_16  N07   C06  C20  C21  180.00   0.0  0
 QCP  CONST_17  C05   C04  C03  C02  180.00   0.0  0
 QCP  CONST_18  N07   C06  C05  C04  180.00   0.0  0
 QCP  CONST_19  H151  C15  C14  C13  180.00   0.0  0
 QCP  CONST_20  H171  C17  C18  C13  180.00   0.0  0
 QCP  CONST_21  H051  C05  C06  C20  180.00   0.0  0
 QCP  CONST_22  H041  C04  C03  C21  180.00   0.0  0
 QCP  CONST_23  H201  C20  C21  C03  180.00   0.0  0
 QCP  CONST_24  H211  C21  C03  C04  180.00   0.0  0
 QCP  CONST_25  H181  C18  C13  C14  180.00   0.0  0
 QCP  CONST_26  H161  C16  C15  C14  180.00   0.0  0
 QCP  CONST_27  H141  C14  C15  C16  180.00   0.0  0
 QCP  CONST_28  C08   N07  C06  C20  180.00   0.0  0
 QCP  CONST_29  C08   N07  C06  C05    0.00   0.0  0
 QCP  CONST_30  H071  N07  C06  C20    0.00   0.0  0
 QCP  CONST_31  O23   N22  C02  C03  180.00   0.0  0
 QCP  CONST_32  O19   C08  N07  C06    0.00   0.0  0
 QCP  CONST_33  C09   C08  N07  C06  180.00   0.0  0
 QCP  CONST_35  O23   N22  C02  O01    0.00   0.0  0
 QCP  Var_01    N22   C02  C03  C21   26.09  30.0  2
 QCP  Var_02    H111  C11  C10  C09  177.54  30.0  3
 QCP  Var_03    H122  C12  C10  C09   63.06  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
 QCP  chir_01  C09  C08  C10  C13  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
 QCP  plan-1  C13   0.020
 QCP  plan-1  C15   0.020
 QCP  plan-1  C17   0.020
 QCP  plan-1  C09   0.020
 QCP  plan-1  C14   0.020
 QCP  plan-1  C16   0.020
 QCP  plan-1  C18   0.020
 QCP  plan-1  H151  0.020
 QCP  plan-1  H171  0.020
 QCP  plan-1  H141  0.020
 QCP  plan-1  H161  0.020
 QCP  plan-1  H181  0.020
 QCP  plan-2  C20   0.020
 QCP  plan-2  C21   0.020
 QCP  plan-2  C03   0.020
 QCP  plan-2  C04   0.020
 QCP  plan-2  C05   0.020
 QCP  plan-2  C06   0.020
 QCP  plan-2  N07   0.020
 QCP  plan-2  H201  0.020
 QCP  plan-2  H211  0.020
 QCP  plan-2  H041  0.020
 QCP  plan-2  H051  0.020
 QCP  plan-2  C02   0.020
 QCP  plan-3  C06   0.020
 QCP  plan-3  C08   0.020
 QCP  plan-3  C09   0.020
 QCP  plan-3  N07   0.020
 QCP  plan-3  O19   0.020
 QCP  plan-3  H071  0.020
 QCP  plan-4  C03   0.020
 QCP  plan-4  N22   0.020
 QCP  plan-4  O01   0.020
 QCP  plan-4  O23   0.020
 QCP  plan-4  H221  0.020
 QCP  plan-4  C02   0.020

