# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:20:04 2021
#   Inital geometry file: a 114 line input string
#   Ligand name: methyl 6-O-(heptylcarbamoyl)-beta-L-altropyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCNC(=O)OC[C@@H]1O[C@H](OC)[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
 UZD  UZD  'methyl 6-O-(heptylcarbamoyl)-beta-L-altropyranoside'  ligand  52  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZD
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
 UZD  O    O  O     0  -0.529   -7.7553  -30.2623  -29.0228
 UZD  C7   C  C     0   0.729   -8.5661  -29.5298  -29.5579
 UZD  O1   O  O2    0  -0.472   -8.2368  -28.5253  -30.3746
 UZD  C8   C  CH2   0  -0.185   -6.8696  -28.1786  -30.5226
 UZD  C9   C  CR16  0  -0.017   -6.3019  -27.4627  -29.3047
 UZD  C14  C  CR16  0  -0.017   -4.9876  -26.7627  -29.6716
 UZD  O6   O  OH1   0  -0.665   -4.0349  -27.6839  -30.1391
 UZD  C13  C  CR16  0   0.022   -4.4161  -25.9975  -28.4680
 UZD  O5   O  OH1   0  -0.664   -3.5020  -26.8233  -27.7880
 UZD  O2   O  O     0  -0.499   -7.2865  -26.5381  -28.8655
 UZD  C10  C  CR16  0   0.262   -6.8553  -25.3416  -28.2805
 UZD  O3   O  O2    0  -0.490   -6.6782  -24.3257  -29.2133
 UZD  C11  C  CH3   0  -0.406   -7.8715  -23.8964  -29.8325
 UZD  C12  C  CR16  0  -0.051   -5.5482  -25.5612  -27.5312
 UZD  O4   O  OH1   0  -0.669   -5.1254  -24.4221  -26.8267
 UZD  N    N  NH1   0  -0.659   -9.9005  -29.6399  -29.4335
 UZD  C6   C  CH2   0  -0.278  -10.8714  -28.6805  -29.9256
 UZD  C5   C  CH2   0  -0.441  -10.9625  -27.4068  -29.0917
 UZD  C4   C  CH2   0  -0.419  -11.8562  -26.3608  -29.7451
 UZD  C3   C  CH2   0  -0.418  -11.9933  -25.0932  -28.9110
 UZD  C2   C  CH2   0  -0.418  -12.8081  -24.0109  -29.6096
 UZD  C1   C  CH2   0  -0.424  -12.9379  -22.7116  -28.8192
 UZD  C    C  CH3   0  -0.666  -13.7135  -22.8536  -27.5157
 UZD  H1   H  HCH2  0   0.242   -6.2663  -29.0556  -30.7626
 UZD  H2   H  HCH2  0   0.246   -6.8552  -27.5087  -31.3848
 UZD  H3   H  HCR6  0   0.240   -6.1110  -28.1927  -28.5074
 UZD  H4   H  HCR6  0   0.242   -5.2178  -26.0189  -30.4437
 UZD  H5   H  HOH1  0   0.460   -4.1358  -27.7699  -31.0911
 UZD  H6   H  HCR6  0   0.226   -3.9122  -25.0976  -28.8452
 UZD  H7   H  HOH1  0   0.453   -3.1352  -26.3131  -27.0588
 UZD  H8   H  HCR6  0   0.226   -7.6527  -25.0632  -27.5746
 UZD  H9   H  HCH3  0   0.237   -7.6345  -23.0175  -30.4296
 UZD  H10  H  HCH3  0   0.217   -8.3002  -24.6588  -30.4885
 UZD  H11  H  HCH3  0   0.205   -8.6287  -23.6161  -29.0904
 UZD  H12  H  HCR6  0   0.236   -5.7341  -26.3977  -26.8423
 UZD  H13  H  HOH1  0   0.458   -5.6709  -24.3258  -26.0401
 UZD  H14  H  HNH1  0   0.400  -10.2198  -30.3469  -28.7915
 UZD  H15  H  HCH2  0   0.236  -10.6452  -28.4335  -30.9641
 UZD  H16  H  HCH2  0   0.248  -11.8371  -29.1876  -29.9369
 UZD  H17  H  HCH2  0   0.214  -11.3408  -27.6517  -28.0944
 UZD  H18  H  HCH2  0   0.239   -9.9622  -26.9875  -28.9568
 UZD  H19  H  HCH2  0   0.210  -11.4454  -26.1052  -30.7283
 UZD  H20  H  HCH2  0   0.211  -12.8504  -26.7820  -29.9324
 UZD  H21  H  HCH2  0   0.215  -12.4476  -25.3478  -27.9484
 UZD  H22  H  HCH2  0   0.204  -10.9953  -24.7009  -28.6807
 UZD  H23  H  HCH2  0   0.206  -13.8073  -24.3994  -29.8370
 UZD  H24  H  HCH2  0   0.215  -12.3433  -23.7924  -30.5764
 UZD  H25  H  HCH2  0   0.208  -11.9388  -22.3152  -28.6103
 UZD  H26  H  HCH2  0   0.220  -13.4325  -21.9657  -29.4473
 UZD  H27  H  HCH3  0   0.226  -13.8308  -21.8889  -27.0201
 UZD  H28  H  HCH3  0   0.214  -14.7135  -23.2544  -27.6951
 UZD  H29  H  HCH3  0   0.220  -13.2138  -23.5205  -26.8123

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
 UZD  C6   N    single  1.451  0.020  1.451
 UZD  C6   C5   single  1.525  0.020  1.525
 UZD  N    C7   single  1.345  0.020  1.345
 UZD  C7   O    double  1.217  0.020  1.217
 UZD  C7   O1   single  1.336  0.020  1.336
 UZD  C4   C5   single  1.523  0.020  1.523
 UZD  C4   C3   single  1.524  0.020  1.524
 UZD  O1   C8   single  1.418  0.020  1.418
 UZD  C8   C9   single  1.523  0.020  1.523
 UZD  O6   C14  single  1.405  0.020  1.405
 UZD  C11  O3   single  1.411  0.020  1.411
 UZD  C14  C13  single  1.536  0.020  1.536
 UZD  C14  C9   single  1.534  0.020  1.534
 UZD  O3   C10  single  1.391  0.020  1.391
 UZD  C2   C1   single  1.526  0.020  1.526
 UZD  C2   C3   single  1.524  0.020  1.524
 UZD  C1   C    single  1.523  0.020  1.523
 UZD  C13  O5   single  1.407  0.020  1.407
 UZD  C13  C12  single  1.533  0.020  1.533
 UZD  C9   O2   single  1.420  0.020  1.420
 UZD  O2   C10  single  1.400  0.020  1.400
 UZD  C10  C12  single  1.523  0.020  1.523
 UZD  C12  O4   single  1.405  0.020  1.405
 UZD  C8   H1   single  0.970  0.020  1.090
 UZD  C8   H2   single  0.970  0.020  1.090
 UZD  C9   H3   single  0.970  0.020  1.090
 UZD  C14  H4   single  0.970  0.020  1.090
 UZD  O6   H5   single  0.850  0.020  0.980
 UZD  C13  H6   single  0.970  0.020  1.090
 UZD  O5   H7   single  0.850  0.020  0.980
 UZD  C10  H8   single  0.970  0.020  1.090
 UZD  C11  H9   single  0.970  0.020  1.090
 UZD  C11  H10  single  0.970  0.020  1.090
 UZD  C11  H11  single  0.970  0.020  1.090
 UZD  C12  H12  single  0.970  0.020  1.090
 UZD  O4   H13  single  0.850  0.020  0.980
 UZD  N    H14  single  0.860  0.020  1.020
 UZD  C6   H15  single  0.970  0.020  1.090
 UZD  C6   H16  single  0.970  0.020  1.090
 UZD  C5   H17  single  0.970  0.020  1.090
 UZD  C5   H18  single  0.970  0.020  1.090
 UZD  C4   H19  single  0.970  0.020  1.090
 UZD  C4   H20  single  0.970  0.020  1.090
 UZD  C3   H21  single  0.970  0.020  1.090
 UZD  C3   H22  single  0.970  0.020  1.090
 UZD  C2   H23  single  0.970  0.020  1.090
 UZD  C2   H24  single  0.970  0.020  1.090
 UZD  C1   H25  single  0.970  0.020  1.090
 UZD  C1   H26  single  0.970  0.020  1.090
 UZD  C    H27  single  0.970  0.020  1.090
 UZD  C    H28  single  0.970  0.020  1.090
 UZD  C    H29  single  0.970  0.020  1.090

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
 UZD  N    C7   O1   111.27  3.000
 UZD  O1   C7   O    123.87  3.000
 UZD  N    C7   O    124.84  3.000
 UZD  C8   O1   C7   119.03  3.000
 UZD  H2   C8   H1   108.19  3.000
 UZD  H2   C8   C9   109.77  3.000
 UZD  H1   C8   C9   110.34  3.000
 UZD  H2   C8   O1   104.19  3.000
 UZD  H1   C8   O1   111.07  3.000
 UZD  C9   C8   O1   113.01  3.000
 UZD  H3   C9   O2   109.20  3.000
 UZD  H3   C9   C14  109.16  3.000
 UZD  O2   C9   C14  111.77  3.000
 UZD  H3   C9   C8   109.46  3.000
 UZD  O2   C9   C8   107.16  3.000
 UZD  C14  C9   C8   110.05  3.000
 UZD  H4   C14  C13  106.97  3.000
 UZD  H4   C14  O6   110.65  3.000
 UZD  C13  C14  O6   109.56  3.000
 UZD  H4   C14  C9   107.35  3.000
 UZD  C13  C14  C9   111.02  3.000
 UZD  O6   C14  C9   111.18  3.000
 UZD  H5   O6   C14  108.48  3.000
 UZD  H6   C13  C12  108.40  3.000
 UZD  H6   C13  O5   110.42  3.000
 UZD  C12  C13  O5   110.58  3.000
 UZD  H6   C13  C14  108.04  3.000
 UZD  C12  C13  C14  110.23  3.000
 UZD  O5   C13  C14  109.14  3.000
 UZD  H7   O5   C13  107.61  3.000
 UZD  C10  O2   C9   118.17  3.000
 UZD  H8   C10  C12  110.05  3.000
 UZD  H8   C10  O3   109.73  3.000
 UZD  C12  C10  O3   109.03  3.000
 UZD  H8   C10  O2   105.13  3.000
 UZD  C12  C10  O2   110.29  3.000
 UZD  O3   C10  O2   112.54  3.000
 UZD  C11  O3   C10  114.13  3.000
 UZD  H11  C11  H10  108.27  3.000
 UZD  H11  C11  H9   108.37  3.000
 UZD  H10  C11  H9   108.61  3.000
 UZD  H11  C11  O3   111.39  3.000
 UZD  H10  C11  O3   112.50  3.000
 UZD  H9   C11  O3   107.59  3.000
 UZD  H12  C12  O4   110.71  3.000
 UZD  H12  C12  C10  105.84  3.000
 UZD  O4   C12  C10  112.85  3.000
 UZD  H12  C12  C13  106.94  3.000
 UZD  O4   C12  C13  108.37  3.000
 UZD  C10  C12  C13  111.98  3.000
 UZD  H13  O4   C12  108.70  3.000
 UZD  H14  N    C6   117.92  3.000
 UZD  H14  N    C7   115.54  3.000
 UZD  C6   N    C7   125.35  3.000
 UZD  H16  C6   H15  106.19  3.000
 UZD  H16  C6   C5   109.94  3.000
 UZD  H15  C6   C5   110.10  3.000
 UZD  H16  C6   N    106.77  3.000
 UZD  H15  C6   N    109.50  3.000
 UZD  C5   C6   N    114.00  3.000
 UZD  H18  C5   H17  106.84  3.000
 UZD  H18  C5   C4   109.06  3.000
 UZD  H17  C5   C4   109.99  3.000
 UZD  H18  C5   C6   109.47  3.000
 UZD  H17  C5   C6   109.39  3.000
 UZD  C4   C5   C6   111.96  3.000
 UZD  H20  C4   H19  106.05  3.000
 UZD  H20  C4   C3   109.38  3.000
 UZD  H19  C4   C3   109.32  3.000
 UZD  H20  C4   C5   109.98  3.000
 UZD  H19  C4   C5   108.97  3.000
 UZD  C3   C4   C5   112.91  3.000
 UZD  H22  C3   H21  106.04  3.000
 UZD  H22  C3   C2   109.19  3.000
 UZD  H21  C3   C2   110.27  3.000
 UZD  H22  C3   C4   109.30  3.000
 UZD  H21  C3   C4   108.98  3.000
 UZD  C2   C3   C4   112.82  3.000
 UZD  H24  C2   H23  105.94  3.000
 UZD  H24  C2   C1   108.88  3.000
 UZD  H23  C2   C1   109.37  3.000
 UZD  H24  C2   C3   108.63  3.000
 UZD  H23  C2   C3   109.32  3.000
 UZD  C1   C2   C3   114.36  3.000
 UZD  H26  C1   H25  105.98  3.000
 UZD  H26  C1   C    108.95  3.000
 UZD  H25  C1   C    109.57  3.000
 UZD  H26  C1   C2   108.76  3.000
 UZD  H25  C1   C2   109.23  3.000
 UZD  C    C1   C2   114.02  3.000
 UZD  H29  C    H28  107.52  3.000
 UZD  H29  C    H27  107.28  3.000
 UZD  H28  C    H27  107.50  3.000
 UZD  H29  C    C1   112.06  3.000
 UZD  H28  C    C1   111.09  3.000
 UZD  H27  C    C1   111.17  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
 UZD  Var_01  C9   C8   O1  C7    -73.15  30.0  3
 UZD  Var_02  H9   C11  O3  C10   172.23  30.0  3
 UZD  Var_03  C6   N    C7  O     171.84  30.0  1
 UZD  Var_04  C5   C6   N   C7    -74.92  30.0  1
 UZD  Var_05  N    C7   O1  C8    173.96  30.0  1
 UZD  Var_06  C4   C5   C6  N     172.57  30.0  3
 UZD  Var_07  C3   C4   C5  C6    178.41  30.0  1
 UZD  Var_08  C2   C3   C4  C5    176.00  30.0  3
 UZD  Var_09  C1   C2   C3  C4   -178.53  30.0  1
 UZD  Var_10  C    C1   C2  C3    -64.81  30.0  3
 UZD  Var_11  H27  C    C1  C2   -176.51  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
 UZD  chir_01  C9   C8  C14  O2   negativ
 UZD  chir_02  C14  O6  C9   C13  negativ
 UZD  chir_03  C13  O5  C12  C14  positiv
 UZD  chir_04  C10  O3  O2   C12  negativ
 UZD  chir_05  C12  O4  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
 UZD  plan-1  O   0.020
 UZD  plan-1  C7  0.020
 UZD  plan-1  O1  0.020
 UZD  plan-1  N   0.020

