# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:21:22 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](NC(=O)C(=O)Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 445  445  N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine  D-saccharide  41  23  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_445
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
 445  C10  C  CR16  0  -0.311  -4.9517   0.4537   1.0569
 445  C11  C  CR16  0  -0.245  -6.3231   0.4967   1.2728
 445  C12  C  CR16  0  -0.267  -7.2134  -0.0527   0.3623
 445  C13  C  CR16  0  -0.243  -6.7185  -0.6569  -0.7865
 445  C14  C  CR16  0  -0.343  -5.3548  -0.7076  -1.0165
 445  C9   C  CR6   0   0.378  -4.4601  -0.1532  -0.0988
 445  N2   N  NH1   0  -0.733  -3.1003  -0.2544  -0.4137
 445  C8   C  C     0   0.438  -2.0398   0.2440   0.2335
 445  O8   O  O     0  -0.447  -2.0414   0.8943   1.2621
 445  C7   C  C     0   0.471  -0.7204  -0.0998  -0.4835
 445  O7   O  O     0  -0.453  -0.7080  -0.7751  -1.4953
 445  N1   N  NH1   0  -0.680   0.3459   0.4325   0.1235
 445  C1   C  CH1   0   0.212   1.6945   0.2247  -0.3010
 445  O5   O  O2    0  -0.486   2.2562  -0.7734   0.5129
 445  C5   C  CH1   0  -0.018   3.5709  -1.1322   0.1348
 445  C6   C  CH2   0  -0.156   4.0052  -2.2843   1.0158
 445  O6   O  OH1   0  -0.670   3.1695  -3.3880   0.7626
 445  C4   C  CH1   0   0.036   4.4957   0.0780   0.2780
 445  O4   O  OH1   0  -0.671   5.7770  -0.2981  -0.1601
 445  C3   C  CH1   0  -0.006   3.9492   1.2417  -0.5413
 445  O3   O  OH1   0  -0.671   4.7739   2.3549  -0.2967
 445  C2   C  CH1   0  -0.030   2.4975   1.5220  -0.1785
 445  O2   O  OH1   0  -0.662   2.0186   2.5054  -1.0584
 445  H10  H  HCR6  0   0.282  -4.2886   0.8888   1.7866
 445  H11  H  HCR6  0   0.262  -6.6938   0.9692   2.1730
 445  H12  H  HCR6  0   0.259  -8.2788  -0.0119   0.5456
 445  H13  H  HCR6  0   0.263  -7.3948  -1.0908  -1.5114
 445  H14  H  HCR6  0   0.275  -4.9785  -1.1781  -1.9172
 445  HN2  H  HNH1  0   0.425  -2.8793  -0.7627  -1.2606
 445  HN1  H  HNH1  0   0.418   0.1829   0.9274   0.9909
 445  H1   H  HCH1  0   0.239   1.6816  -0.0935  -1.3513
 445  H5   H  HCH1  0   0.227   3.5812  -1.4595  -0.9180
 445  H6   H  HCH2  0   0.214   5.0535  -2.5107   0.7959
 445  H6A  H  HCH2  0   0.198   3.9561  -1.9663   2.0666
 445  HO6  H  HOH1  0   0.457   3.4706  -4.1193   1.3089
 445  H4   H  HCH1  0   0.215   4.5103   0.3775   1.3380
 445  HO4  H  HOH1  0   0.455   6.3659   0.4567  -0.0564
 445  H3   H  HCH1  0   0.219   3.9880   0.9526  -1.6042
 445  HO3  H  HOH1  0   0.457   4.5517   3.0477  -0.9268
 445  H2   H  HCH1  0   0.233   2.4549   1.8589   0.8685
 445  HO2  H  HOH1  0   0.459   1.2130   2.8879  -0.6971

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
 445  C10  C11  aromatic  1.389  0.020  1.389
 445  C10  C9   aromatic  1.395  0.020  1.395
 445  C11  C12  aromatic  1.387  0.020  1.387
 445  C12  C13  aromatic  1.389  0.020  1.389
 445  C13  C14  aromatic  1.384  0.020  1.384
 445  C14  C9   aromatic  1.396  0.020  1.396
 445  C9   N2   single    1.400  0.020  1.400
 445  N2   C8   single    1.339  0.020  1.339
 445  C8   O8   double    1.217  0.020  1.217
 445  C8   C7   single    1.541  0.020  1.541
 445  C7   O7   double    1.217  0.020  1.217
 445  C7   N1   single    1.337  0.020  1.337
 445  N1   C1   single    1.429  0.020  1.429
 445  C1   O5   single    1.405  0.020  1.405
 445  C1   C2   single    1.531  0.020  1.531
 445  O5   C5   single    1.414  0.020  1.414
 445  C5   C6   single    1.514  0.020  1.514
 445  C5   C4   single    1.530  0.020  1.530
 445  C6   O6   single    1.407  0.020  1.407
 445  C4   O4   single    1.405  0.020  1.405
 445  C4   C3   single    1.525  0.020  1.525
 445  C3   O3   single    1.407  0.020  1.407
 445  C3   C2   single    1.522  0.020  1.522
 445  C2   O2   single    1.404  0.020  1.404
 445  C10  H10  single    0.930  0.020  1.080
 445  C11  H11  single    0.930  0.020  1.080
 445  C12  H12  single    0.930  0.020  1.080
 445  C13  H13  single    0.930  0.020  1.080
 445  C14  H14  single    0.930  0.020  1.080
 445  N2   HN2  single    0.860  0.020  1.020
 445  N1   HN1  single    0.860  0.020  1.020
 445  C1   H1   single    0.970  0.020  1.090
 445  C5   H5   single    0.970  0.020  1.090
 445  C6   H6   single    0.970  0.020  1.090
 445  C6   H6A  single    0.970  0.020  1.090
 445  O6   HO6  single    0.850  0.020  0.980
 445  C4   H4   single    0.970  0.020  1.090
 445  O4   HO4  single    0.850  0.020  0.980
 445  C3   H3   single    0.970  0.020  1.090
 445  O3   HO3  single    0.850  0.020  0.980
 445  C2   H2   single    0.970  0.020  1.090
 445  O2   HO2  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
 445  H10  C10  C9   121.32  3.000
 445  H10  C10  C11  119.33  3.000
 445  C9   C10  C11  119.35  3.000
 445  H11  C11  C12  119.95  3.000
 445  H11  C11  C10  118.75  3.000
 445  C12  C11  C10  121.30  3.000
 445  H12  C12  C13  120.48  3.000
 445  H12  C12  C11  120.40  3.000
 445  C13  C12  C11  119.11  3.000
 445  H13  C13  C14  119.33  3.000
 445  H13  C13  C12  120.38  3.000
 445  C14  C13  C12  120.29  3.000
 445  H14  C14  C9   119.75  3.000
 445  H14  C14  C13  119.75  3.000
 445  C9   C14  C13  120.51  3.000
 445  N2   C9   C14  116.49  3.000
 445  N2   C9   C10  124.08  3.000
 445  C14  C9   C10  119.44  3.000
 445  HN2  N2   C8   114.75  3.000
 445  HN2  N2   C9   115.89  3.000
 445  C8   N2   C9   129.35  3.000
 445  C7   C8   O8   120.91  3.000
 445  C7   C8   N2   111.74  3.000
 445  O8   C8   N2   127.34  3.000
 445  N1   C7   O7   126.17  3.000
 445  N1   C7   C8   112.51  3.000
 445  O7   C7   C8   121.31  3.000
 445  HN1  N1   C1   118.54  3.000
 445  HN1  N1   C7   117.08  3.000
 445  C1   N1   C7   124.04  3.000
 445  H1   C1   C2   109.18  3.000
 445  H1   C1   O5   110.68  3.000
 445  C2   C1   O5   110.24  3.000
 445  H1   C1   N1   108.38  3.000
 445  C2   C1   N1   110.37  3.000
 445  O5   C1   N1   107.97  3.000
 445  C5   O5   C1   113.39  3.000
 445  H5   C5   C4   108.58  3.000
 445  H5   C5   C6   109.09  3.000
 445  C4   C5   C6   111.97  3.000
 445  H5   C5   O5   109.83  3.000
 445  C4   C5   O5   109.65  3.000
 445  C6   C5   O5   107.71  3.000
 445  H6A  C6   H6   107.14  3.000
 445  H6A  C6   O6   111.86  3.000
 445  H6   C6   O6   111.73  3.000
 445  H6A  C6   C5   108.87  3.000
 445  H6   C6   C5   108.37  3.000
 445  O6   C6   C5   108.77  3.000
 445  HO6  O6   C6   107.96  3.000
 445  H4   C4   C3   108.32  3.000
 445  H4   C4   O4   111.14  3.000
 445  C3   C4   O4   111.32  3.000
 445  H4   C4   C5   108.25  3.000
 445  C3   C4   C5   109.68  3.000
 445  O4   C4   C5   108.08  3.000
 445  HO4  O4   C4   108.32  3.000
 445  H3   C3   C2   108.16  3.000
 445  H3   C3   O3   110.77  3.000
 445  C2   C3   O3   111.83  3.000
 445  H3   C3   C4   107.78  3.000
 445  C2   C3   C4   110.75  3.000
 445  O3   C3   C4   107.49  3.000
 445  HO3  O3   C3   108.69  3.000
 445  H2   C2   O2   111.63  3.000
 445  H2   C2   C3   108.66  3.000
 445  O2   C2   C3   107.75  3.000
 445  H2   C2   C1   108.37  3.000
 445  O2   C2   C1   111.38  3.000
 445  C3   C2   C1   108.97  3.000
 445  HO2  O2   C2   109.20  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
 445  CONST_01  C13  C12  C11  C10    0.00  0.0  0
 445  CONST_02  C13  C14  C9   C10    0.00  0.0  0
 445  CONST_03  C14  C9   C10  C11    0.00  0.0  0
 445  CONST_04  C14  C13  C12  C11    0.00  0.0  0
 445  CONST_05  C9   C10  C11  C12    0.00  0.0  0
 445  CONST_06  C9   C14  C13  C12    0.00  0.0  0
 445  CONST_07  N2   C9   C10  C11  180.00  0.0  0
 445  CONST_08  N2   C9   C14  C13  180.00  0.0  0
 445  CONST_09  H12  C12  C11  C10  180.00  0.0  0
 445  CONST_10  H14  C14  C9   C10  180.00  0.0  0
 445  CONST_11  H13  C13  C12  C11  180.00  0.0  0
 445  CONST_12  H10  C10  C11  C12  180.00  0.0  0
 445  CONST_13  H11  C11  C12  C13  180.00  0.0  0
 445  CONST_14  C8   N2   C9   C10    0.00  0.0  0
 445  CONST_15  C8   N2   C9   C14  180.00  0.0  0
 445  CONST_16  HN2  N2   C9   C10  180.00  0.0  0
 445  CONST_17  O8   C8   N2   C9     0.00  0.0  0
 445  CONST_18  C7   C8   N2   C9   180.00  0.0  0
 445  CONST_19  C1   N1   C7   C8   180.00  0.0  0
 445  CONST_20  C1   N1   C7   O7     0.00  0.0  0
 445  CONST_21  N1   C7   C8   N2   180.00  0.0  0
 445  CONST_22  N1   C7   C8   O8     0.00  0.0  0
 445  CONST_23  HN1  N1   C7   C8     0.00  0.0  0

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
 445  chir_01  C1  N1  O5  C2  positiv
 445  chir_02  C5  O5  C6  C4  positiv
 445  chir_03  C4  O4  C5  C3  positiv
 445  chir_04  C3  O3  C2  C4  positiv
 445  chir_05  C2  O2  C3  C1  positiv

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
 445  plan-1  C10  0.020
 445  plan-1  C11  0.020
 445  plan-1  C12  0.020
 445  plan-1  C13  0.020
 445  plan-1  C14  0.020
 445  plan-1  C9   0.020
 445  plan-1  N2   0.020
 445  plan-1  H10  0.020
 445  plan-1  H11  0.020
 445  plan-1  H12  0.020
 445  plan-1  H13  0.020
 445  plan-1  H14  0.020
 445  plan-2  C9   0.020
 445  plan-2  N2   0.020
 445  plan-2  C8   0.020
 445  plan-2  O8   0.020
 445  plan-2  C7   0.020
 445  plan-2  O7   0.020
 445  plan-2  N1   0.020
 445  plan-2  C1   0.020
 445  plan-2  HN2  0.020
 445  plan-2  HN1  0.020

