# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 07:44:15 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)c2ccccc2)C(=O)NO
#
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
 L63  L63  N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]biphenyl-4-carboxamide  ligand  41  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L63
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
 L63  O2   O  O     0  -0.468   3.8414  -1.9443   0.2559
 L63  C15  C  C     0   0.529   4.0934  -0.8948  -0.3096
 L63  N2   N  NH1   0  -0.367   4.9226  -0.7773  -1.3536
 L63  O3   O  OH1   0  -0.537   5.6740  -1.8350  -1.7578
 L63  C14  C  CH1   0  -0.241   3.4629   0.4195   0.1287
 L63  C16  C  CH1   0   0.060   4.0162   0.8484   1.5031
 L63  O4   O  OH1   0  -0.660   3.3732   2.0240   1.9293
 L63  C17  C  CH3   0  -0.694   5.5054   1.1249   1.4411
 L63  N1   N  NH1   0  -0.671   2.0312   0.2424   0.1928
 L63  C1   C  C     0   0.541   1.1606   0.9476  -0.5636
 L63  O1   O  O     0  -0.472   1.5119   1.8144  -1.3489
 L63  C2   C  CR6   0  -0.053  -0.2819   0.6064  -0.3858
 L63  C7   C  CR16  0  -0.251  -1.1679   0.9505  -1.4042
 L63  C6   C  CR16  0  -0.298  -2.5163   0.6642  -1.2930
 L63  C5   C  CR6   0   0.091  -3.0267   0.0396  -0.1531
 L63  C4   C  CR16  0  -0.295  -2.1375  -0.2852   0.8722
 L63  C3   C  CR16  0  -0.277  -0.7856  -0.0086   0.7583
 L63  C8   C  CR6   0   0.089  -4.4660  -0.2633  -0.0329
 L63  C13  C  CR16  0  -0.308  -4.8998  -1.4330   0.5943
 L63  C12  C  CR16  0  -0.240  -6.2528  -1.7177   0.7044
 L63  C11  C  CR16  0  -0.263  -7.1969  -0.8376   0.1915
 L63  C10  C  CR16  0  -0.239  -6.7774   0.3298  -0.4327
 L63  C9   C  CR16  0  -0.308  -5.4244   0.6132  -0.5452
 L63  H13  H  HNH1  0   0.423   5.1671   0.1118  -1.7663
 L63  H14  H  HOH1  0   0.482   5.1780  -2.2647  -2.4677
 L63  H1   H  HCH1  0   0.285   3.6669   1.2158  -0.5902
 L63  H2   H  HCH1  0   0.216   3.8352   0.0282   2.2117
 L63  H18  H  HOH1  0   0.450   2.4437   1.8245   2.0808
 L63  H17  H  HCH3  0   0.235   5.7357   1.8895   0.6967
 L63  H16  H  HCH3  0   0.252   5.8685   1.4675   2.4096
 L63  H15  H  HCH3  0   0.239   6.0653   0.2261   1.1853
 L63  H3   H  HNH1  0   0.411   1.7016  -0.5741   0.6858
 L63  H7   H  HCR6  0   0.263  -0.7993   1.4313  -2.3002
 L63  H6   H  HCR6  0   0.261  -3.1752   0.9148  -2.1145
 L63  H5   H  HCR6  0   0.264  -2.5050  -0.7366   1.7846
 L63  H4   H  HCR6  0   0.260  -0.1418  -0.2539   1.5933
 L63  H12  H  HCR6  0   0.257  -4.1754  -2.1388   0.9819
 L63  H11  H  HCR6  0   0.260  -6.5699  -2.6336   1.1855
 L63  H10  H  HCR6  0   0.260  -8.2522  -1.0610   0.2782
 L63  H9   H  HCR6  0   0.259  -7.5054   1.0267  -0.8276
 L63  H8   H  HCR6  0   0.257  -5.1134   1.5373  -1.0159

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
 L63  O4   C16  single    1.406  0.020  1.406
 L63  C17  C16  single    1.516  0.020  1.516
 L63  C16  C14  single    1.542  0.020  1.542
 L63  O2   C15  double    1.218  0.020  1.218
 L63  C15  N2   single    1.338  0.020  1.338
 L63  C15  C14  single    1.522  0.020  1.522
 L63  O3   N2   single    1.359  0.020  1.359
 L63  C14  N1   single    1.444  0.020  1.444
 L63  N1   C1   single    1.352  0.020  1.352
 L63  C1   O1   double    1.221  0.020  1.221
 L63  C1   C2   single    1.493  0.020  1.493
 L63  C3   C2   aromatic  1.393  0.020  1.393
 L63  C3   C4   aromatic  1.385  0.020  1.385
 L63  C2   C7   aromatic  1.393  0.020  1.393
 L63  C4   C5   aromatic  1.395  0.020  1.395
 L63  C7   C6   aromatic  1.383  0.020  1.383
 L63  C5   C6   aromatic  1.396  0.020  1.396
 L63  C5   C8   single    1.476  0.020  1.476
 L63  C9   C8   aromatic  1.396  0.020  1.396
 L63  C9   C10  aromatic  1.387  0.020  1.387
 L63  C8   C13  aromatic  1.396  0.020  1.396
 L63  C10  C11  aromatic  1.389  0.020  1.389
 L63  C13  C12  aromatic  1.387  0.020  1.387
 L63  C11  C12  aromatic  1.389  0.020  1.389
 L63  N2   H13  single    0.860  0.020  1.020
 L63  O3   H14  single    0.850  0.020  0.980
 L63  C14  H1   single    0.970  0.020  1.090
 L63  C16  H2   single    0.970  0.020  1.090
 L63  O4   H18  single    0.850  0.020  0.980
 L63  C17  H17  single    0.970  0.020  1.090
 L63  C17  H16  single    0.970  0.020  1.090
 L63  C17  H15  single    0.970  0.020  1.090
 L63  N1   H3   single    0.860  0.020  1.020
 L63  C7   H7   single    0.930  0.020  1.080
 L63  C6   H6   single    0.930  0.020  1.080
 L63  C4   H5   single    0.930  0.020  1.080
 L63  C3   H4   single    0.930  0.020  1.080
 L63  C13  H12  single    0.930  0.020  1.080
 L63  C12  H11  single    0.930  0.020  1.080
 L63  C11  H10  single    0.930  0.020  1.080
 L63  C10  H9   single    0.930  0.020  1.080
 L63  C9   H8   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
 L63  C14  C15  N2   113.92  3.000
 L63  C14  C15  O2   121.62  3.000
 L63  N2   C15  O2   124.46  3.000
 L63  H13  N2   O3   115.45  3.000
 L63  H13  N2   C15  123.09  3.000
 L63  O3   N2   C15  120.41  3.000
 L63  H14  O3   N2   106.30  3.000
 L63  H1   C14  N1   107.69  3.000
 L63  H1   C14  C16  108.47  3.000
 L63  N1   C14  C16  110.50  3.000
 L63  H1   C14  C15  111.26  3.000
 L63  N1   C14  C15  108.52  3.000
 L63  C16  C14  C15  110.37  3.000
 L63  H2   C16  C17  108.92  3.000
 L63  H2   C16  O4   110.69  3.000
 L63  C17  C16  O4   108.01  3.000
 L63  H2   C16  C14  107.94  3.000
 L63  C17  C16  C14  111.51  3.000
 L63  O4   C16  C14  109.79  3.000
 L63  H18  O4   C16  108.42  3.000
 L63  H15  C17  H16  107.27  3.000
 L63  H15  C17  H17  108.02  3.000
 L63  H16  C17  H17  108.40  3.000
 L63  H15  C17  C16  111.35  3.000
 L63  H16  C17  C16  110.39  3.000
 L63  H17  C17  C16  111.28  3.000
 L63  H3   N1   C1   119.02  3.000
 L63  H3   N1   C14  116.40  3.000
 L63  C1   N1   C14  123.35  3.000
 L63  C2   C1   O1   121.11  3.000
 L63  C2   C1   N1   115.88  3.000
 L63  O1   C1   N1   123.01  3.000
 L63  C3   C2   C7   118.65  3.000
 L63  C7   C2   C1   118.10  3.000
 L63  C3   C2   C1   123.23  3.000
 L63  H7   C7   C6   119.40  3.000
 L63  H7   C7   C2   119.92  3.000
 L63  C6   C7   C2   120.68  3.000
 L63  H6   C6   C5   120.04  3.000
 L63  H6   C6   C7   118.98  3.000
 L63  C5   C6   C7   120.97  3.000
 L63  C8   C5   C4   120.92  3.000
 L63  C8   C5   C6   120.98  3.000
 L63  C4   C5   C6   118.10  3.000
 L63  H5   C4   C3   118.96  3.000
 L63  H5   C4   C5   120.01  3.000
 L63  C3   C4   C5   121.01  3.000
 L63  H4   C3   C4   118.16  3.000
 L63  H4   C3   C2   121.23  3.000
 L63  C4   C3   C2   120.58  3.000
 L63  C9   C8   C13  118.52  3.000
 L63  C13  C8   C5   120.77  3.000
 L63  C9   C8   C5   120.71  3.000
 L63  H12  C13  C12  119.36  3.000
 L63  H12  C13  C8   119.92  3.000
 L63  C12  C13  C8   120.71  3.000
 L63  H11  C12  C11  120.09  3.000
 L63  H11  C12  C13  119.67  3.000
 L63  C11  C12  C13  120.24  3.000
 L63  H10  C11  C10  120.27  3.000
 L63  H10  C11  C12  120.17  3.000
 L63  C10  C11  C12  119.56  3.000
 L63  H9   C10  C9   119.67  3.000
 L63  H9   C10  C11  120.14  3.000
 L63  C9   C10  C11  120.19  3.000
 L63  H8   C9   C10  119.33  3.000
 L63  H8   C9   C8   119.88  3.000
 L63  C10  C9   C8   120.77  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
 L63  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 L63  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 L63  CONST_03  C4   C3   C2   C7     0.00   0.0  0
 L63  CONST_04  C4   C5   C6   C7     0.00   0.0  0
 L63  CONST_05  C8   C5   C6   C7   180.00   0.0  0
 L63  CONST_06  C3   C2   C7   C6     0.00   0.0  0
 L63  CONST_07  C3   C4   C5   C6     0.00   0.0  0
 L63  CONST_10  C10  C9   C8   C5   180.00   0.0  0
 L63  CONST_11  C12  C13  C8   C5   180.00   0.0  0
 L63  CONST_14  C8   C5   C4   C3   180.00   0.0  0
 L63  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 L63  CONST_16  C11  C12  C13  C8     0.00   0.0  0
 L63  CONST_17  C10  C9   C8   C13    0.00   0.0  0
 L63  CONST_18  C10  C11  C12  C13    0.00   0.0  0
 L63  CONST_19  C9   C8   C13  C12    0.00   0.0  0
 L63  CONST_20  C9   C10  C11  C12    0.00   0.0  0
 L63  CONST_21  C4   C3   C2   C1   180.00   0.0  0
 L63  CONST_22  C6   C7   C2   C1   180.00   0.0  0
 L63  CONST_23  H5   C4   C3   C2   180.00   0.0  0
 L63  CONST_24  H6   C6   C7   C2   180.00   0.0  0
 L63  CONST_25  H4   C3   C2   C7   180.00   0.0  0
 L63  CONST_26  H7   C7   C6   C5   180.00   0.0  0
 L63  CONST_27  H8   C9   C8   C5     0.00   0.0  0
 L63  CONST_28  H12  C13  C8   C5     0.00   0.0  0
 L63  CONST_29  H9   C10  C9   C8   180.00   0.0  0
 L63  CONST_30  H11  C12  C13  C8   180.00   0.0  0
 L63  CONST_31  H10  C11  C12  C13  180.00   0.0  0
 L63  CONST_32  C2   C1   N1   C14  180.00   0.0  0
 L63  CONST_33  H3   N1   C1   C2     0.00   0.0  0
 L63  CONST_34  O3   N2   C15  O2     0.00   0.0  0
 L63  CONST_35  C14  C15  N2   O3   180.00   0.0  0
 L63  CONST_36  O1   C1   N1   C14    0.00   0.0  0
 L63  CONST_37  H13  N2   C15  O2   180.00   0.0  0
 L63  Var_01    C3   C2   C1   N1    22.35  30.0  2

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
 L63  chir_01  C14  C16  C15  N1   negativ
 L63  chir_02  C16  O4   C14  C17  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
 L63  plan-1  C1   0.020
 L63  plan-1  C2   0.020
 L63  plan-1  C7   0.020
 L63  plan-1  C6   0.020
 L63  plan-1  C5   0.020
 L63  plan-1  C4   0.020
 L63  plan-1  C3   0.020
 L63  plan-1  C8   0.020
 L63  plan-1  H7   0.020
 L63  plan-1  H6   0.020
 L63  plan-1  H5   0.020
 L63  plan-1  H4   0.020
 L63  plan-2  C5   0.020
 L63  plan-2  C8   0.020
 L63  plan-2  C13  0.020
 L63  plan-2  C12  0.020
 L63  plan-2  C11  0.020
 L63  plan-2  C10  0.020
 L63  plan-2  C9   0.020
 L63  plan-2  H12  0.020
 L63  plan-2  H11  0.020
 L63  plan-2  H10  0.020
 L63  plan-2  H9   0.020
 L63  plan-2  H8   0.020
 L63  plan-3  O2   0.020
 L63  plan-3  C15  0.020
 L63  plan-3  N2   0.020
 L63  plan-3  O3   0.020
 L63  plan-3  C14  0.020
 L63  plan-3  H13  0.020
 L63  plan-4  C14  0.020
 L63  plan-4  N1   0.020
 L63  plan-4  C1   0.020
 L63  plan-4  O1   0.020
 L63  plan-4  C2   0.020
 L63  plan-4  H3   0.020

