# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 23:24:44 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc2ccccc2
#
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
 AGJ  AGJ  N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide  ligand  44  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AGJ
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
 AGJ  O01  O  O     0  -0.478   1.5246   0.1334   1.1601
 AGJ  C02  C  C     0   0.569   1.7531  -0.4560   0.1157
 AGJ  C03  C  CH2   0  -0.719   2.7994   0.0539  -0.8651
 AGJ  C04  C  CR6   0   0.180   3.6347   1.1490  -0.2736
 AGJ  C05  C  CR16  0  -0.306   3.2467   2.4806  -0.3840
 AGJ  C06  C  CR16  0  -0.243   4.0197   3.4922   0.1679
 AGJ  C07  C  CR16  0  -0.270   5.1943   3.1844   0.8420
 AGJ  C08  C  CR16  0  -0.242   5.5880   1.8570   0.9612
 AGJ  C09  C  CR16  0  -0.305   4.8122   0.8488   0.4045
 AGJ  N10  N  NT    0  -0.461   1.0679  -1.5703  -0.2335
 AGJ  C11  C  CH2   0  -0.371   1.2890  -2.3113  -1.4656
 AGJ  C12  C  CH2   0  -0.138   2.3084  -3.4274  -1.3410
 AGJ  O13  O  OH1   0  -0.663   1.8551  -4.3740  -0.4032
 AGJ  C14  C  CH2   0  -0.355   0.0299  -2.0350   0.6620
 AGJ  C15  C  CR6   0   0.107  -1.2613  -1.2580   0.5747
 AGJ  C16  C  CR16  0  -0.282  -2.2414  -1.4735   1.5427
 AGJ  C17  C  CR16  0  -0.253  -3.4605  -0.8248   1.4786
 AGJ  C18  C  CR6   0  -0.076  -3.7253   0.0787   0.4506
 AGJ  C19  C  C     0   0.498  -5.0587   0.7449   0.4256
 AGJ  O20  O  O     0  -0.461  -6.0499   0.2394   0.9209
 AGJ  N21  N  NH1   0  -0.385  -5.0723   1.9387  -0.2106
 AGJ  O22  O  OH1   0  -0.540  -6.2048   2.6955  -0.1484
 AGJ  C23  C  CR16  0  -0.264  -2.7518   0.2933  -0.5210
 AGJ  C24  C  CR16  0  -0.284  -1.5350  -0.3705  -0.4583
 AGJ  H1   H  HCH2  0   0.287   3.4389  -0.7631  -1.2042
 AGJ  H2   H  HCH2  0   0.300   2.2797   0.4162  -1.7582
 AGJ  H3   H  HCR6  0   0.248   2.3327   2.7308  -0.9099
 AGJ  H4   H  HCR6  0   0.254   3.7049   4.5233   0.0701
 AGJ  H5   H  HCR6  0   0.254   5.8003   3.9729   1.2694
 AGJ  H6   H  HCR6  0   0.255   6.5026   1.6065   1.4832
 AGJ  H7   H  HCR6  0   0.247   5.1291  -0.1836   0.4975
 AGJ  H8   H  HCH2  0   0.272   0.3301  -2.7204  -1.7904
 AGJ  H9   H  HCH2  0   0.275   1.6068  -1.6412  -2.2636
 AGJ  H10  H  HCH2  0   0.207   2.4421  -3.8688  -2.3371
 AGJ  H11  H  HCH2  0   0.201   3.2778  -3.0065  -1.0470
 AGJ  H12  H  HOH1  0   0.460   2.5593  -5.0106  -0.2505
 AGJ  H13  H  HCH2  0   0.282  -0.1744  -3.0787   0.4249
 AGJ  H14  H  HCH2  0   0.270   0.3897  -2.0259   1.6919
 AGJ  H15  H  HCR6  0   0.256  -2.0475  -2.1623   2.3566
 AGJ  H16  H  HCR6  0   0.262  -4.2080  -1.0120   2.2381
 AGJ  H17  H  HNH1  0   0.417  -4.2268   2.4811  -0.3207
 AGJ  H18  H  HOH1  0   0.479  -6.6177   2.6249  -1.0183
 AGJ  H19  H  HCR6  0   0.263  -2.9359   0.9607  -1.3533
 AGJ  H20  H  HCR6  0   0.254  -0.8028  -0.1920  -1.2350

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
 AGJ  O22  N21  single    1.363  0.020  1.363
 AGJ  N21  C19  single    1.353  0.020  1.353
 AGJ  C19  O20  double    1.218  0.020  1.218
 AGJ  C19  C18  single    1.491  0.020  1.491
 AGJ  C23  C18  aromatic  1.392  0.020  1.392
 AGJ  C23  C24  aromatic  1.388  0.020  1.388
 AGJ  C18  C17  aromatic  1.394  0.020  1.394
 AGJ  C24  C15  aromatic  1.389  0.020  1.389
 AGJ  C11  C12  single    1.517  0.020  1.517
 AGJ  C11  N10  single    1.455  0.020  1.455
 AGJ  O01  C02  double    1.221  0.020  1.221
 AGJ  C17  C16  aromatic  1.382  0.020  1.382
 AGJ  C12  O13  single    1.407  0.020  1.407
 AGJ  N10  C02  single    1.354  0.020  1.354
 AGJ  N10  C14  single    1.448  0.020  1.448
 AGJ  C15  C16  aromatic  1.394  0.020  1.394
 AGJ  C15  C14  single    1.510  0.020  1.510
 AGJ  C02  C03  single    1.522  0.020  1.522
 AGJ  C05  C06  aromatic  1.388  0.020  1.388
 AGJ  C05  C04  aromatic  1.391  0.020  1.391
 AGJ  C06  C07  aromatic  1.389  0.020  1.389
 AGJ  C03  C04  single    1.499  0.020  1.499
 AGJ  C04  C09  aromatic  1.392  0.020  1.392
 AGJ  C07  C08  aromatic  1.390  0.020  1.390
 AGJ  C09  C08  aromatic  1.389  0.020  1.389
 AGJ  C03  H1   single    0.970  0.020  1.090
 AGJ  C03  H2   single    0.970  0.020  1.090
 AGJ  C05  H3   single    0.930  0.020  1.080
 AGJ  C06  H4   single    0.930  0.020  1.080
 AGJ  C07  H5   single    0.930  0.020  1.080
 AGJ  C08  H6   single    0.930  0.020  1.080
 AGJ  C09  H7   single    0.930  0.020  1.080
 AGJ  C11  H8   single    0.970  0.020  1.090
 AGJ  C11  H9   single    0.970  0.020  1.090
 AGJ  C12  H10  single    0.970  0.020  1.090
 AGJ  C12  H11  single    0.970  0.020  1.090
 AGJ  O13  H12  single    0.850  0.020  0.980
 AGJ  C14  H13  single    0.970  0.020  1.090
 AGJ  C14  H14  single    0.970  0.020  1.090
 AGJ  C16  H15  single    0.930  0.020  1.080
 AGJ  C17  H16  single    0.930  0.020  1.080
 AGJ  N21  H17  single    0.890  0.020  1.040
 AGJ  O22  H18  single    0.850  0.020  0.980
 AGJ  C23  H19  single    0.930  0.020  1.080
 AGJ  C24  H20  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
 AGJ  N10  C02  C03  117.22  3.000
 AGJ  C03  C02  O01  121.21  3.000
 AGJ  N10  C02  O01  121.55  3.000
 AGJ  H2   C03  H1   105.80  3.000
 AGJ  H2   C03  C04  110.16  3.000
 AGJ  H1   C03  C04  110.06  3.000
 AGJ  H2   C03  C02  108.07  3.000
 AGJ  H1   C03  C02  110.62  3.000
 AGJ  C04  C03  C02  111.93  3.000
 AGJ  C09  C04  C05  118.75  3.000
 AGJ  C09  C04  C03  120.42  3.000
 AGJ  C05  C04  C03  120.83  3.000
 AGJ  H3   C05  C06  119.64  3.000
 AGJ  H3   C05  C04  119.65  3.000
 AGJ  C06  C05  C04  120.72  3.000
 AGJ  H4   C06  C07  120.06  3.000
 AGJ  H4   C06  C05  119.77  3.000
 AGJ  C07  C06  C05  120.17  3.000
 AGJ  H5   C07  C08  120.22  3.000
 AGJ  H5   C07  C06  120.24  3.000
 AGJ  C08  C07  C06  119.53  3.000
 AGJ  H6   C08  C09  119.82  3.000
 AGJ  H6   C08  C07  120.12  3.000
 AGJ  C09  C08  C07  120.06  3.000
 AGJ  H7   C09  C08  119.60  3.000
 AGJ  H7   C09  C04  119.64  3.000
 AGJ  C08  C09  C04  120.77  3.000
 AGJ  C14  N10  C11  118.00  3.000
 AGJ  C14  N10  C02  117.88  3.000
 AGJ  C11  N10  C02  124.11  3.000
 AGJ  H9   C11  H8   105.59  3.000
 AGJ  H9   C11  C12  108.47  3.000
 AGJ  H8   C11  C12  109.82  3.000
 AGJ  H9   C11  N10  110.57  3.000
 AGJ  H8   C11  N10  108.02  3.000
 AGJ  C12  C11  N10  114.04  3.000
 AGJ  H11  C12  H10  106.84  3.000
 AGJ  H11  C12  O13  111.35  3.000
 AGJ  H10  C12  O13  111.93  3.000
 AGJ  H11  C12  C11  109.49  3.000
 AGJ  H10  C12  C11  107.65  3.000
 AGJ  O13  C12  C11  109.46  3.000
 AGJ  H12  O13  C12  108.37  3.000
 AGJ  H14  C14  H13  105.98  3.000
 AGJ  H14  C14  C15  109.41  3.000
 AGJ  H13  C14  C15  108.67  3.000
 AGJ  H14  C14  N10  110.17  3.000
 AGJ  H13  C14  N10  107.90  3.000
 AGJ  C15  C14  N10  114.35  3.000
 AGJ  C24  C15  C16  118.46  3.000
 AGJ  C16  C15  C14  118.79  3.000
 AGJ  C24  C15  C14  122.71  3.000
 AGJ  H15  C16  C17  119.39  3.000
 AGJ  H15  C16  C15  119.60  3.000
 AGJ  C17  C16  C15  121.01  3.000
 AGJ  H16  C17  C18  119.91  3.000
 AGJ  H16  C17  C16  119.70  3.000
 AGJ  C18  C17  C16  120.39  3.000
 AGJ  C23  C18  C19  123.02  3.000
 AGJ  C23  C18  C17  118.80  3.000
 AGJ  C19  C18  C17  118.16  3.000
 AGJ  N21  C19  O20  123.32  3.000
 AGJ  O20  C19  C18  122.39  3.000
 AGJ  N21  C19  C18  114.28  3.000
 AGJ  H17  N21  O22  113.71  3.000
 AGJ  H17  N21  C19  121.09  3.000
 AGJ  O22  N21  C19  118.47  3.000
 AGJ  H18  O22  N21  105.87  3.000
 AGJ  H19  C23  C24  118.60  3.000
 AGJ  H19  C23  C18  120.85  3.000
 AGJ  C24  C23  C18  120.53  3.000
 AGJ  H20  C24  C23  118.81  3.000
 AGJ  H20  C24  C15  120.39  3.000
 AGJ  C23  C24  C15  120.80  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
 AGJ  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 AGJ  CONST_02  C07  C08  C09  C04    0.00   0.0  0
 AGJ  CONST_03  C08  C07  C06  C05    0.00   0.0  0
 AGJ  CONST_04  C08  C09  C04  C05    0.00   0.0  0
 AGJ  CONST_05  C09  C04  C05  C06    0.00   0.0  0
 AGJ  CONST_06  C09  C08  C07  C06    0.00   0.0  0
 AGJ  CONST_07  C18  C23  C24  C15    0.00   0.0  0
 AGJ  CONST_08  C18  C17  C16  C15    0.00   0.0  0
 AGJ  CONST_09  C23  C18  C17  C16    0.00   0.0  0
 AGJ  CONST_10  C23  C24  C15  C16    0.00   0.0  0
 AGJ  CONST_11  C24  C23  C18  C17    0.00   0.0  0
 AGJ  CONST_12  C24  C15  C16  C17    0.00   0.0  0
 AGJ  CONST_13  C06  C05  C04  C03  180.00   0.0  0
 AGJ  CONST_14  C08  C09  C04  C03  180.00   0.0  0
 AGJ  CONST_15  C23  C24  C15  C14  180.00   0.0  0
 AGJ  CONST_16  C17  C16  C15  C14  180.00   0.0  0
 AGJ  CONST_17  C19  C18  C17  C16  180.00   0.0  0
 AGJ  CONST_18  C24  C23  C18  C19  180.00   0.0  0
 AGJ  CONST_19  H4   C06  C05  C04  180.00   0.0  0
 AGJ  CONST_20  H6   C08  C09  C04  180.00   0.0  0
 AGJ  CONST_21  H5   C07  C06  C05  180.00   0.0  0
 AGJ  CONST_22  H7   C09  C04  C05  180.00   0.0  0
 AGJ  CONST_23  H3   C05  C06  C07  180.00   0.0  0
 AGJ  CONST_24  H19  C23  C24  C15  180.00   0.0  0
 AGJ  CONST_25  H16  C17  C16  C15  180.00   0.0  0
 AGJ  CONST_26  H20  C24  C15  C16  180.00   0.0  0
 AGJ  CONST_27  H15  C16  C17  C18  180.00   0.0  0
 AGJ  CONST_28  O22  N21  C19  C18  180.00   0.0  0
 AGJ  CONST_30  C11  N10  C02  O01  180.00   0.0  0
 AGJ  CONST_31  C14  N10  C02  O01    0.00   0.0  0
 AGJ  CONST_32  C11  N10  C02  C03    0.00   0.0  0
 AGJ  CONST_33  C14  N10  C02  C03  180.00   0.0  0
 AGJ  CONST_34  O22  N21  C19  O20    0.00   0.0  0
 AGJ  Var_01    C05  C04  C03  C02  -89.18  30.0  2
 AGJ  Var_02    C24  C15  C14  N10   13.06  30.0  2
 AGJ  Var_03    N21  C19  C18  C17  154.71  30.0  2
 AGJ  Var_04    C04  C03  C02  O01   10.70  30.0  3
 AGJ  Var_05    C15  C14  N10  C02   77.91  30.0  3
 AGJ  Var_06    C12  C11  N10  C02   91.20  30.0  2
 AGJ  Var_07    O13  C12  C11  N10   61.83  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
 AGJ  plan-1  C03  0.020
 AGJ  plan-1  C04  0.020
 AGJ  plan-1  C05  0.020
 AGJ  plan-1  C06  0.020
 AGJ  plan-1  C07  0.020
 AGJ  plan-1  C08  0.020
 AGJ  plan-1  C09  0.020
 AGJ  plan-1  H3   0.020
 AGJ  plan-1  H4   0.020
 AGJ  plan-1  H5   0.020
 AGJ  plan-1  H6   0.020
 AGJ  plan-1  H7   0.020
 AGJ  plan-2  C14  0.020
 AGJ  plan-2  C15  0.020
 AGJ  plan-2  C16  0.020
 AGJ  plan-2  C17  0.020
 AGJ  plan-2  C18  0.020
 AGJ  plan-2  C19  0.020
 AGJ  plan-2  C23  0.020
 AGJ  plan-2  C24  0.020
 AGJ  plan-2  H15  0.020
 AGJ  plan-2  H16  0.020
 AGJ  plan-2  H19  0.020
 AGJ  plan-2  H20  0.020
 AGJ  plan-3  O01  0.020
 AGJ  plan-3  C02  0.020
 AGJ  plan-3  C03  0.020
 AGJ  plan-3  N10  0.020
 AGJ  plan-3  C11  0.020
 AGJ  plan-3  C14  0.020
 AGJ  plan-4  C18  0.020
 AGJ  plan-4  C19  0.020
 AGJ  plan-4  O20  0.020
 AGJ  plan-4  N21  0.020
 AGJ  plan-4  O22  0.020
 AGJ  plan-4  H17  0.020

