# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 08:16:38 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-(acetylamino)-2-deoxy-4-O-beta-D-galactofuranosyl-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[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
 3ZW  3ZW  2-(acetylamino)-2-deoxy-4-O-beta-D-galactofuranosyl-alpha-D-glucopyranose  saccharide  51  26  .  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_3ZW
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
 3ZW  C4   C  CH1   0   0.013  -0.6386   0.9811  -0.2024
 3ZW  C5   C  CH1   0  -0.006  -1.4728   2.2700  -0.2013
 3ZW  C6   C  CH2   0  -0.163  -0.8369   3.3536  -1.0475
 3ZW  C7   C  C     0   0.502  -3.9933  -2.4229   0.0904
 3ZW  C8   C  CH3   0  -0.788  -4.8146  -3.2780   1.0243
 3ZW  N2   N  NH1   0  -0.633  -3.5557  -1.2697   0.6422
 3ZW  C3   C  CH1   0   0.049  -1.3873  -0.1248   0.5317
 3ZW  O7   O  O     0  -0.493  -3.7543  -2.7457  -1.0630
 3ZW  C2   C  CH1   0  -0.159  -2.7967  -0.2652  -0.0585
 3ZW  O3   O  OH1   0  -0.647  -0.6752  -1.3253   0.3940
 3ZW  C1   C  CH1   0   0.268  -3.5302   1.0728  -0.0697
 3ZW  O1   O  OH1   0  -0.669  -3.8060   1.4262   1.2480
 3ZW  O5   O  O2    0  -0.498  -2.7607   2.0296  -0.7405
 3ZW  O6   O  OH1   0  -0.670  -1.6015   4.5282  -0.9240
 3ZW  O4   O  O2    0  -0.507   0.5899   1.2312   0.4491
 3ZW  CAW  C  CH1   0   0.236   1.7430   1.1335  -0.3303
 3ZW  OAN  O  O2    0  -0.504   2.0199  -0.1734  -0.7191
 3ZW  CAT  C  CH1   0  -0.025   2.9346   1.5264   0.5420
 3ZW  OAG  O  OH1   0  -0.668   4.0512   1.8276  -0.2582
 3ZW  CAU  C  CH1   0  -0.012   3.2340   0.2153   1.2847
 3ZW  OAH  O  OH1   0  -0.666   2.6229   0.1335   2.5464
 3ZW  CAY  C  CH1   0   0.002   2.6210  -0.8651   0.3720
 3ZW  CAQ  C  CH1   0  -0.035   3.6182  -1.8703  -0.1853
 3ZW  OAE  O  OH1   0  -0.665   4.6968  -1.2552  -0.8492
 3ZW  CAJ  C  CH2   0  -0.150   2.9154  -2.8995  -1.0596
 3ZW  OAC  O  OH1   0  -0.673   3.8305  -3.9249  -1.3685
 3ZW  H1   H  HCH1  0   0.233  -0.4794   0.6617  -1.2424
 3ZW  H2   H  HCH1  0   0.227  -1.5491   2.6331   0.8332
 3ZW  H3   H  HCH2  0   0.207   0.1900   3.5115  -0.6990
 3ZW  H4   H  HCH2  0   0.200  -0.7798   3.0093  -2.0899
 3ZW  H5   H  HCH3  0   0.262  -5.0708  -4.2206   0.5485
 3ZW  H6   H  HCH3  0   0.264  -4.2734  -3.4861   1.9479
 3ZW  H7   H  HCH3  0   0.268  -5.7367  -2.7633   1.2983
 3ZW  H8   H  HNH1  0   0.401  -3.8276  -1.0642   1.5915
 3ZW  H9   H  HCH1  0   0.218  -1.4679   0.1647   1.5900
 3ZW  H10  H  HCH1  0   0.276  -2.6995  -0.5943  -1.0951
 3ZW  H11  H  HOH1  0   0.451  -1.0502  -1.9678   1.0042
 3ZW  H12  H  HCH1  0   0.243  -4.4498   0.9847  -0.6589
 3ZW  H13  H  HOH1  0   0.467  -4.4545   2.1385   1.2592
 3ZW  H14  H  HOH1  0   0.457  -1.1879   5.2096  -1.4612
 3ZW  H15  H  HCH1  0   0.235   1.6566   1.7340  -1.2466
 3ZW  H16  H  HCH1  0   0.241   2.6919   2.3435   1.2318
 3ZW  H17  H  HOH1  0   0.457   3.8744   2.6408  -0.7418
 3ZW  H18  H  HCH1  0   0.238   4.3210   0.0946   1.3660
 3ZW  H19  H  HOH1  0   0.453   3.0806   0.7362   3.1405
 3ZW  H20  H  HCH1  0   0.245   1.8553  -1.4060   0.9371
 3ZW  H21  H  HCH1  0   0.238   4.0447  -2.3982   0.6754
 3ZW  H22  H  HOH1  0   0.438   4.3434  -0.5782  -1.4369
 3ZW  H23  H  HCH2  0   0.192   2.0447  -3.2839  -0.5110
 3ZW  H24  H  HCH2  0   0.198   2.5327  -2.4148  -1.9669
 3ZW  H25  H  HOH1  0   0.454   3.3887  -4.5538  -1.9454

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
 3ZW  O6   C6   single  1.407  0.020  1.407
 3ZW  O5   C1   single  1.399  0.020  1.399
 3ZW  O5   C5   single  1.417  0.020  1.417
 3ZW  C6   C5   single  1.515  0.020  1.515
 3ZW  O1   C1   single  1.392  0.020  1.392
 3ZW  C1   C2   single  1.526  0.020  1.526
 3ZW  C5   C4   single  1.535  0.020  1.535
 3ZW  C2   N2   single  1.441  0.020  1.441
 3ZW  C2   C3   single  1.534  0.020  1.534
 3ZW  C4   C3   single  1.524  0.020  1.524
 3ZW  C4   O4   single  1.413  0.020  1.413
 3ZW  N2   C7   single  1.351  0.020  1.351
 3ZW  OAG  CAT  single  1.406  0.020  1.406
 3ZW  C3   O3   single  1.403  0.020  1.403
 3ZW  O4   CAW  single  1.395  0.020  1.395
 3ZW  C7   C8   single  1.509  0.020  1.509
 3ZW  C7   O7   double  1.221  0.020  1.221
 3ZW  CAW  CAT  single  1.528  0.020  1.528
 3ZW  CAW  OAN  single  1.391  0.020  1.391
 3ZW  CAT  CAU  single  1.536  0.020  1.536
 3ZW  CAU  OAH  single  1.404  0.020  1.404
 3ZW  CAU  CAY  single  1.541  0.020  1.541
 3ZW  OAN  CAY  single  1.425  0.020  1.425
 3ZW  CAY  CAQ  single  1.522  0.020  1.522
 3ZW  OAE  CAQ  single  1.408  0.020  1.408
 3ZW  CAQ  CAJ  single  1.522  0.020  1.522
 3ZW  CAJ  OAC  single  1.409  0.020  1.409
 3ZW  C4   H1   single  0.970  0.020  1.090
 3ZW  C5   H2   single  0.970  0.020  1.090
 3ZW  C6   H3   single  0.970  0.020  1.090
 3ZW  C6   H4   single  0.970  0.020  1.090
 3ZW  C8   H5   single  0.970  0.020  1.090
 3ZW  C8   H6   single  0.970  0.020  1.090
 3ZW  C8   H7   single  0.970  0.020  1.090
 3ZW  N2   H8   single  0.860  0.020  1.020
 3ZW  C3   H9   single  0.970  0.020  1.090
 3ZW  C2   H10  single  0.970  0.020  1.090
 3ZW  O3   H11  single  0.850  0.020  0.980
 3ZW  C1   H12  single  0.970  0.020  1.090
 3ZW  O1   H13  single  0.850  0.020  0.980
 3ZW  O6   H14  single  0.850  0.020  0.980
 3ZW  CAW  H15  single  0.970  0.020  1.090
 3ZW  CAT  H16  single  0.970  0.020  1.090
 3ZW  OAG  H17  single  0.850  0.020  0.980
 3ZW  CAU  H18  single  0.970  0.020  1.090
 3ZW  OAH  H19  single  0.850  0.020  0.980
 3ZW  CAY  H20  single  0.970  0.020  1.090
 3ZW  CAQ  H21  single  0.970  0.020  1.090
 3ZW  OAE  H22  single  0.850  0.020  0.980
 3ZW  CAJ  H23  single  0.970  0.020  1.090
 3ZW  CAJ  H24  single  0.970  0.020  1.090
 3ZW  OAC  H25  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
 3ZW  H1   C4   O4   111.21  3.000
 3ZW  H1   C4   C3   108.42  3.000
 3ZW  O4   C4   C3   109.48  3.000
 3ZW  H1   C4   C5   108.86  3.000
 3ZW  O4   C4   C5   108.87  3.000
 3ZW  C3   C4   C5   109.99  3.000
 3ZW  H2   C5   O5   110.56  3.000
 3ZW  H2   C5   C6   108.58  3.000
 3ZW  O5   C5   C6   106.88  3.000
 3ZW  H2   C5   C4   108.41  3.000
 3ZW  C6   C5   C4   111.84  3.000
 3ZW  O5   C5   C4   110.56  3.000
 3ZW  H4   C6   H3   107.34  3.000
 3ZW  H4   C6   O6   111.90  3.000
 3ZW  H3   C6   O6   111.16  3.000
 3ZW  H4   C6   C5   109.11  3.000
 3ZW  H3   C6   C5   108.59  3.000
 3ZW  O6   C6   C5   108.67  3.000
 3ZW  O7   C7   N2   123.21  3.000
 3ZW  O7   C7   C8   122.76  3.000
 3ZW  N2   C7   C8   114.02  3.000
 3ZW  H7   C8   H6   107.27  3.000
 3ZW  H7   C8   H5   108.66  3.000
 3ZW  H6   C8   H5   108.81  3.000
 3ZW  H7   C8   C7   110.37  3.000
 3ZW  H6   C8   C7   111.23  3.000
 3ZW  H5   C8   C7   110.41  3.000
 3ZW  H8   N2   C2   117.24  3.000
 3ZW  H8   N2   C7   118.09  3.000
 3ZW  C2   N2   C7   124.54  3.000
 3ZW  H9   C3   O3   110.91  3.000
 3ZW  H9   C3   C2   109.07  3.000
 3ZW  O3   C3   C2   110.50  3.000
 3ZW  H9   C3   C4   107.96  3.000
 3ZW  O3   C3   C4   108.93  3.000
 3ZW  C2   C3   C4   109.42  3.000
 3ZW  H10  C2   C1   107.46  3.000
 3ZW  H10  C2   C3   108.11  3.000
 3ZW  C1   C2   C3   111.35  3.000
 3ZW  H10  C2   N2   107.37  3.000
 3ZW  C3   C2   N2   111.14  3.000
 3ZW  C1   C2   N2   111.20  3.000
 3ZW  H11  O3   C3   108.14  3.000
 3ZW  H12  C1   O5   105.00  3.000
 3ZW  H12  C1   O1   111.29  3.000
 3ZW  O5   C1   O1   112.91  3.000
 3ZW  H12  C1   C2   109.69  3.000
 3ZW  O1   C1   C2   108.12  3.000
 3ZW  O5   C1   C2   109.80  3.000
 3ZW  H13  O1   C1   109.40  3.000
 3ZW  C1   O5   C5   115.69  3.000
 3ZW  H14  O6   C6   107.99  3.000
 3ZW  CAW  O4   C4   116.65  3.000
 3ZW  H15  CAW  CAT  113.37  3.000
 3ZW  H15  CAW  OAN  107.21  3.000
 3ZW  CAT  CAW  OAN  104.23  3.000
 3ZW  H15  CAW  O4   111.26  3.000
 3ZW  OAN  CAW  O4   112.73  3.000
 3ZW  CAT  CAW  O4   107.91  3.000
 3ZW  CAY  OAN  CAW  109.03  3.000
 3ZW  H16  CAT  CAU  112.03  3.000
 3ZW  H16  CAT  OAG  111.97  3.000
 3ZW  CAU  CAT  OAG  107.65  3.000
 3ZW  H16  CAT  CAW  112.21  3.000
 3ZW  CAU  CAT  CAW  102.03  3.000
 3ZW  OAG  CAT  CAW  110.45  3.000
 3ZW  H17  OAG  CAT  108.73  3.000
 3ZW  H18  CAU  CAY  111.16  3.000
 3ZW  H18  CAU  OAH  110.99  3.000
 3ZW  CAY  CAU  OAH  108.55  3.000
 3ZW  H18  CAU  CAT  108.84  3.000
 3ZW  CAY  CAU  CAT  103.56  3.000
 3ZW  OAH  CAU  CAT  113.53  3.000
 3ZW  H19  OAH  CAU  108.14  3.000
 3ZW  H20  CAY  CAQ  108.72  3.000
 3ZW  H20  CAY  CAU  108.59  3.000
 3ZW  CAQ  CAY  CAU  114.79  3.000
 3ZW  H20  CAY  OAN  109.88  3.000
 3ZW  CAQ  CAY  OAN  108.47  3.000
 3ZW  CAU  CAY  OAN  106.32  3.000
 3ZW  H21  CAQ  CAJ  107.76  3.000
 3ZW  H21  CAQ  OAE  106.41  3.000
 3ZW  CAJ  CAQ  OAE  112.22  3.000
 3ZW  H21  CAQ  CAY  106.60  3.000
 3ZW  CAJ  CAQ  CAY  110.76  3.000
 3ZW  OAE  CAQ  CAY  112.71  3.000
 3ZW  H22  OAE  CAQ  108.27  3.000
 3ZW  H24  CAJ  H23  106.93  3.000
 3ZW  H24  CAJ  OAC  111.51  3.000
 3ZW  H23  CAJ  OAC  111.69  3.000
 3ZW  H24  CAJ  CAQ  109.71  3.000
 3ZW  H23  CAJ  CAQ  108.40  3.000
 3ZW  OAC  CAJ  CAQ  108.55  3.000
 3ZW  H25  OAC  CAJ  108.02  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
 3ZW  CONST_01  C2  N2  C7  C8   180.00   0.0  0
 3ZW  CONST_02  C2  N2  C7  O7     0.00   0.0  0
 3ZW  CONST_03  H8  N2  C7  C8     0.00   0.0  0
 3ZW  Var_01    H5  C8  C7  N2  -175.68  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
 3ZW  chir_01  C4   C5   C3   O4   positiv
 3ZW  chir_02  C5   O5   C4   C6   negativ
 3ZW  chir_03  C3   O3   C4   C2   negativ
 3ZW  chir_04  C2   N2   C3   C1   positiv
 3ZW  chir_05  C1   O5   O1   C2   positiv
 3ZW  chir_06  CAW  O4   OAN  CAT  positiv
 3ZW  chir_07  CAT  OAG  CAW  CAU  negativ
 3ZW  chir_08  CAU  OAH  CAT  CAY  positiv
 3ZW  chir_09  CAY  OAN  CAQ  CAU  negativ
 3ZW  chir_10  CAQ  OAE  CAY  CAJ  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
 3ZW  plan-1  C7  0.020
 3ZW  plan-1  C8  0.020
 3ZW  plan-1  N2  0.020
 3ZW  plan-1  O7  0.020
 3ZW  plan-1  C2  0.020
 3ZW  plan-1  H8  0.020

