# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 03:05:36 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)/C=C/c1ccccc1NC(=O)c2ccccc2Oc3ccccc3
#
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
 M8G  M8G  N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide  ligand  46  28  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M8G
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
 M8G  C01  C  CR16  0  -0.253   4.6744   1.0861  -3.0028
 M8G  C03  C  CR16  0  -0.257   5.8853   0.5583  -2.5760
 M8G  C05  C  CR16  0  -0.252   5.9589  -0.1031  -1.3561
 M8G  C07  C  CR16  0  -0.298   4.8294  -0.2363  -0.5612
 M8G  C09  C  CR6   0   0.306   3.6271   0.3009  -0.9998
 M8G  C10  C  CR16  0  -0.309   3.5379   0.9636  -2.2131
 M8G  C13  C  CR6   0   0.361   2.3290   0.8600   0.8865
 M8G  C14  C  CR6   0  -0.167   1.3087   0.4530   1.7507
 M8G  C15  C  CR16  0  -0.260   1.0492   1.2010   2.8947
 M8G  C17  C  CR16  0  -0.264   1.8020   2.3254   3.1980
 M8G  C19  C  CR16  0  -0.243   2.8153   2.7134   2.3349
 M8G  C21  C  CR16  0  -0.336   3.0793   1.9931   1.1781
 M8G  O12  O  O2    0  -0.503   2.4883   0.1373  -0.2491
 M8G  C23  C  C     0   0.519   0.5505  -0.8072   1.4929
 M8G  N24  N  NH1   0  -0.749  -0.7990  -0.6566   1.5462
 M8G  O26  O  O     0  -0.443   1.0968  -1.8710   1.2787
 M8G  C27  C  CR6   0   0.314  -1.7118  -1.7204   1.4082
 M8G  C28  C  CR16  0  -0.266  -1.6200  -2.8229   2.2516
 M8G  C30  C  CR16  0  -0.266  -2.5276  -3.8619   2.1436
 M8G  C32  C  CR16  0  -0.240  -3.5453  -3.8003   1.1980
 M8G  C34  C  CR16  0  -0.325  -3.6418  -2.7029   0.3639
 M8G  C36  C  CR6   0   0.096  -2.7263  -1.6480   0.4420
 M8G  C37  C  C1    0  -0.234  -2.7943  -0.5090  -0.4709
 M8G  C39  C  C1    0  -0.409  -3.8716  -0.1274  -1.1618
 M8G  C41  C  C     0   0.540  -3.8023   1.0332  -2.0786
 M8G  O42  O  O     0  -0.477  -2.7987   1.7025  -2.2620
 M8G  N43  N  NH1   0  -0.392  -4.9706   1.2543  -2.7166
 M8G  O45  O  OH1   0  -0.540  -5.1353   2.3814  -3.4584
 M8G  H1   H  HCR6  0   0.265   4.6107   1.6013  -3.9524
 M8G  H2   H  HCR6  0   0.261   6.7688   0.6604  -3.1919
 M8G  H3   H  HCR6  0   0.265   6.8987  -0.5216  -1.0208
 M8G  H4   H  HCR6  0   0.277   4.8807  -0.7578   0.3867
 M8G  H5   H  HCR6  0   0.273   2.5904   1.3743  -2.5380
 M8G  H6   H  HCR6  0   0.272   0.2640   0.8838   3.5701
 M8G  H7   H  HCR6  0   0.263   1.5987   2.8893   4.0980
 M8G  H8   H  HCR6  0   0.270   3.4074   3.5925   2.5525
 M8G  H9   H  HCR6  0   0.285   3.8605   2.3279   0.5083
 M8G  H10  H  HNH1  0   0.420  -1.1683   0.2797   1.6196
 M8G  H11  H  HCR6  0   0.271  -0.8501  -2.8561   3.0100
 M8G  H12  H  HCR6  0   0.267  -2.4454  -4.7160   2.8024
 M8G  H13  H  HCR6  0   0.265  -4.2566  -4.6102   1.1082
 M8G  H14  H  HCR6  0   0.262  -4.4225  -2.6775  -0.3847
 M8G  H15  H  H     0   0.261  -1.8849   0.0689  -0.5975
 M8G  H16  H  H     0   0.274  -4.8201  -0.6452  -1.0655
 M8G  H17  H  HNH1  0   0.417  -5.8287   0.7965  -2.4439
 M8G  H18  H  HOH1  0   0.480  -4.9926   2.1229  -4.3782

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
 M8G  C32  C30  aromatic  1.391  0.020  1.391
 M8G  C32  C34  aromatic  1.382  0.020  1.382
 M8G  C30  C28  aromatic  1.384  0.020  1.384
 M8G  C34  C36  aromatic  1.399  0.020  1.399
 M8G  C28  C27  aromatic  1.391  0.020  1.391
 M8G  C36  C27  aromatic  1.403  0.020  1.403
 M8G  C36  C37  single    1.461  0.020  1.461
 M8G  C27  N24  single    1.409  0.020  1.409
 M8G  O26  C23  double    1.215  0.020  1.215
 M8G  C37  C39  double    1.336  0.020  1.336
 M8G  C39  C41  single    1.481  0.020  1.481
 M8G  C03  C05  aromatic  1.390  0.020  1.390
 M8G  C03  C01  aromatic  1.388  0.020  1.388
 M8G  C05  C07  aromatic  1.388  0.020  1.388
 M8G  N24  C23  single    1.359  0.020  1.359
 M8G  C01  C10  aromatic  1.389  0.020  1.389
 M8G  C23  C14  single    1.493  0.020  1.493
 M8G  N43  C41  single    1.349  0.020  1.349
 M8G  N43  O45  single    1.359  0.020  1.359
 M8G  C41  O42  double    1.220  0.020  1.220
 M8G  C07  C09  aromatic  1.388  0.020  1.388
 M8G  C10  C09  aromatic  1.385  0.020  1.385
 M8G  C09  O12  single    1.374  0.020  1.374
 M8G  C14  C15  aromatic  1.391  0.020  1.391
 M8G  C14  C13  aromatic  1.398  0.020  1.398
 M8G  C15  C17  aromatic  1.387  0.020  1.387
 M8G  O12  C13  single    1.355  0.020  1.355
 M8G  C13  C21  aromatic  1.390  0.020  1.390
 M8G  C17  C19  aromatic  1.386  0.020  1.386
 M8G  C21  C19  aromatic  1.388  0.020  1.388
 M8G  C01  H1   single    0.930  0.020  1.080
 M8G  C03  H2   single    0.930  0.020  1.080
 M8G  C05  H3   single    0.930  0.020  1.080
 M8G  C07  H4   single    0.930  0.020  1.080
 M8G  C10  H5   single    0.930  0.020  1.080
 M8G  C15  H6   single    0.930  0.020  1.080
 M8G  C17  H7   single    0.930  0.020  1.080
 M8G  C19  H8   single    0.930  0.020  1.080
 M8G  C21  H9   single    0.930  0.020  1.080
 M8G  N24  H10  single    0.860  0.020  1.020
 M8G  C28  H11  single    0.930  0.020  1.080
 M8G  C30  H12  single    0.930  0.020  1.080
 M8G  C32  H13  single    0.930  0.020  1.080
 M8G  C34  H14  single    0.930  0.020  1.080
 M8G  C37  H15  single    0.930  0.020  1.080
 M8G  C39  H16  single    0.930  0.020  1.080
 M8G  N43  H17  single    0.890  0.020  1.040
 M8G  O45  H18  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
 M8G  H1   C01  C10  119.51  3.000
 M8G  H1   C01  C03  120.14  3.000
 M8G  C10  C01  C03  120.35  3.000
 M8G  H2   C03  C05  120.10  3.000
 M8G  H2   C03  C01  120.10  3.000
 M8G  C05  C03  C01  119.80  3.000
 M8G  H3   C05  C07  119.50  3.000
 M8G  H3   C05  C03  120.14  3.000
 M8G  C07  C05  C03  120.37  3.000
 M8G  H4   C07  C09  120.26  3.000
 M8G  H4   C07  C05  120.60  3.000
 M8G  C09  C07  C05  119.14  3.000
 M8G  O12  C09  C10  118.83  3.000
 M8G  O12  C09  C07  119.95  3.000
 M8G  C10  C09  C07  121.18  3.000
 M8G  H5   C10  C09  120.04  3.000
 M8G  H5   C10  C01  120.80  3.000
 M8G  C09  C10  C01  119.16  3.000
 M8G  O12  C13  C21  123.16  3.000
 M8G  C21  C13  C14  120.11  3.000
 M8G  O12  C13  C14  116.65  3.000
 M8G  C23  C14  C15  120.07  3.000
 M8G  C15  C14  C13  119.21  3.000
 M8G  C23  C14  C13  120.64  3.000
 M8G  H6   C15  C17  119.65  3.000
 M8G  H6   C15  C14  119.37  3.000
 M8G  C17  C15  C14  120.97  3.000
 M8G  H7   C17  C19  120.64  3.000
 M8G  H7   C17  C15  120.18  3.000
 M8G  C19  C17  C15  119.17  3.000
 M8G  H8   C19  C21  119.02  3.000
 M8G  H8   C19  C17  120.14  3.000
 M8G  C21  C19  C17  120.84  3.000
 M8G  H9   C21  C19  119.51  3.000
 M8G  H9   C21  C13  120.80  3.000
 M8G  C19  C21  C13  119.69  3.000
 M8G  C13  O12  C09  119.45  3.000
 M8G  O26  C23  N24  123.40  3.000
 M8G  N24  C23  C14  113.82  3.000
 M8G  O26  C23  C14  122.76  3.000
 M8G  H10  N24  C27  118.08  3.000
 M8G  H10  N24  C23  117.98  3.000
 M8G  C27  N24  C23  123.78  3.000
 M8G  C36  C27  C28  120.41  3.000
 M8G  C36  C27  N24  119.81  3.000
 M8G  C28  C27  N24  119.77  3.000
 M8G  H11  C28  C30  119.91  3.000
 M8G  H11  C28  C27  119.78  3.000
 M8G  C30  C28  C27  120.30  3.000
 M8G  H12  C30  C32  120.31  3.000
 M8G  H12  C30  C28  119.70  3.000
 M8G  C32  C30  C28  119.99  3.000
 M8G  H13  C32  C34  119.91  3.000
 M8G  H13  C32  C30  120.30  3.000
 M8G  C34  C32  C30  119.78  3.000
 M8G  H14  C34  C36  119.55  3.000
 M8G  H14  C34  C32  119.12  3.000
 M8G  C36  C34  C32  121.30  3.000
 M8G  C37  C36  C34  121.50  3.000
 M8G  C37  C36  C27  120.28  3.000
 M8G  C34  C36  C27  118.22  3.000
 M8G  H15  C37  C39  117.62  3.000
 M8G  H15  C37  C36  116.69  3.000
 M8G  C39  C37  C36  125.69  3.000
 M8G  H16  C39  C41  118.03  3.000
 M8G  H16  C39  C37  121.53  3.000
 M8G  C41  C39  C37  120.43  3.000
 M8G  N43  C41  O42  123.45  3.000
 M8G  O42  C41  C39  124.16  3.000
 M8G  N43  C41  C39  112.37  3.000
 M8G  H17  N43  O45  114.85  3.000
 M8G  H17  N43  C41  122.25  3.000
 M8G  O45  N43  C41  119.92  3.000
 M8G  H18  O45  N43  106.25  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
 M8G  CONST_01  C07  C05  C03  C01     0.00   0.0  0
 M8G  CONST_02  C07  C09  C10  C01     0.00   0.0  0
 M8G  CONST_03  C09  C07  C05  C03     0.00   0.0  0
 M8G  CONST_04  C09  C10  C01  C03     0.00   0.0  0
 M8G  CONST_05  C10  C01  C03  C05     0.00   0.0  0
 M8G  CONST_06  C10  C09  C07  C05     0.00   0.0  0
 M8G  CONST_07  C17  C15  C14  C13     0.00   0.0  0
 M8G  CONST_08  C17  C19  C21  C13     0.00   0.0  0
 M8G  CONST_09  C19  C17  C15  C14     0.00   0.0  0
 M8G  CONST_10  C19  C21  C13  C14     0.00   0.0  0
 M8G  CONST_11  C21  C13  C14  C15     0.00   0.0  0
 M8G  CONST_12  C21  C19  C17  C15     0.00   0.0  0
 M8G  CONST_13  C32  C30  C28  C27     0.00   0.0  0
 M8G  CONST_14  C32  C34  C36  C27     0.00   0.0  0
 M8G  CONST_15  C34  C32  C30  C28     0.00   0.0  0
 M8G  CONST_16  C34  C36  C27  C28     0.00   0.0  0
 M8G  CONST_17  C36  C34  C32  C30     0.00   0.0  0
 M8G  CONST_18  C36  C27  C28  C30     0.00   0.0  0
 M8G  CONST_19  O12  C09  C10  C01   180.00   0.0  0
 M8G  CONST_20  O12  C09  C07  C05   180.00   0.0  0
 M8G  CONST_21  O12  C13  C14  C15   180.00   0.0  0
 M8G  CONST_22  C23  C14  C15  C17   180.00   0.0  0
 M8G  CONST_23  O12  C13  C21  C19   180.00   0.0  0
 M8G  CONST_24  C23  C14  C13  C21   180.00   0.0  0
 M8G  CONST_25  C30  C28  C27  N24   180.00   0.0  0
 M8G  CONST_26  C34  C36  C27  N24   180.00   0.0  0
 M8G  CONST_27  C37  C36  C27  C28   180.00   0.0  0
 M8G  CONST_28  C37  C36  C34  C32   180.00   0.0  0
 M8G  CONST_29  H3   C05  C03  C01   180.00   0.0  0
 M8G  CONST_30  H4   C07  C05  C03   180.00   0.0  0
 M8G  CONST_31  H5   C10  C01  C03   180.00   0.0  0
 M8G  CONST_32  H1   C01  C03  C05   180.00   0.0  0
 M8G  CONST_33  H2   C03  C05  C07   180.00   0.0  0
 M8G  CONST_34  H6   C15  C14  C13   180.00   0.0  0
 M8G  CONST_35  H8   C19  C21  C13   180.00   0.0  0
 M8G  CONST_36  H7   C17  C15  C14   180.00   0.0  0
 M8G  CONST_37  H9   C21  C13  C14   180.00   0.0  0
 M8G  CONST_38  H12  C30  C28  C27   180.00   0.0  0
 M8G  CONST_39  H14  C34  C36  C27   180.00   0.0  0
 M8G  CONST_40  H13  C32  C30  C28   180.00   0.0  0
 M8G  CONST_41  H11  C28  C30  C32   180.00   0.0  0
 M8G  CONST_42  C27  N24  C23  C14   180.00   0.0  0
 M8G  CONST_46  C27  N24  C23  O26     0.00   0.0  0
 M8G  CONST_47  O45  N43  C41  C39   180.00   0.0  0
 M8G  CONST_48  O45  N43  C41  O42     0.00   0.0  0
 M8G  CONST_49  H17  N43  C41  C39     0.00   0.0  0
 M8G  Var_01    C14  C13  O12  C09  -166.63  30.0  2
 M8G  Var_02    O26  C23  C14  C13    50.72  30.0  2
 M8G  Var_03    C39  C37  C36  C27  -160.29  30.0  2
 M8G  Var_04    C41  C39  C37  C36  -178.73   0.0  2
 M8G  Var_05    N43  C41  C39  C37   178.45  30.0  2

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
 M8G  plan-1  C01  0.020
 M8G  plan-1  C03  0.020
 M8G  plan-1  C05  0.020
 M8G  plan-1  C07  0.020
 M8G  plan-1  C09  0.020
 M8G  plan-1  C10  0.020
 M8G  plan-1  O12  0.020
 M8G  plan-1  H1   0.020
 M8G  plan-1  H2   0.020
 M8G  plan-1  H3   0.020
 M8G  plan-1  H4   0.020
 M8G  plan-1  H5   0.020
 M8G  plan-2  C36  0.020
 M8G  plan-2  C37  0.020
 M8G  plan-2  C39  0.020
 M8G  plan-2  C41  0.020
 M8G  plan-2  H15  0.020
 M8G  plan-2  H16  0.020
 M8G  plan-3  C13  0.020
 M8G  plan-3  C14  0.020
 M8G  plan-3  C15  0.020
 M8G  plan-3  C17  0.020
 M8G  plan-3  C19  0.020
 M8G  plan-3  C21  0.020
 M8G  plan-3  O12  0.020
 M8G  plan-3  C23  0.020
 M8G  plan-3  H6   0.020
 M8G  plan-3  H7   0.020
 M8G  plan-3  H8   0.020
 M8G  plan-3  H9   0.020
 M8G  plan-4  N24  0.020
 M8G  plan-4  C27  0.020
 M8G  plan-4  C28  0.020
 M8G  plan-4  C30  0.020
 M8G  plan-4  C32  0.020
 M8G  plan-4  C34  0.020
 M8G  plan-4  C36  0.020
 M8G  plan-4  C37  0.020
 M8G  plan-4  H11  0.020
 M8G  plan-4  H12  0.020
 M8G  plan-4  H13  0.020
 M8G  plan-4  H14  0.020
 M8G  plan-5  C14  0.020
 M8G  plan-5  C23  0.020
 M8G  plan-5  N24  0.020
 M8G  plan-5  O26  0.020
 M8G  plan-5  C27  0.020
 M8G  plan-5  H10  0.020
 M8G  plan-6  C39  0.020
 M8G  plan-6  C41  0.020
 M8G  plan-6  O42  0.020
 M8G  plan-6  N43  0.020
 M8G  plan-6  O45  0.020
 M8G  plan-6  H17  0.020

