# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 03:40:02 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: prop-2-en-1-yl 2-(acetylamino)-2-deoxy-4-O-[3-O-(prop-2-yn-1-yl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC#C)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C
#
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
 2XV  2XV  'prop-2-en-1-yl 2-(acetylamino)-2-deoxy-4-O-[3-O-(prop-2-yn-1-yl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside'  ligand  63  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2XV
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
 2XV  CAE  C  CH3   0  -0.787   5.7228  -2.6433  -1.9103
 2XV  CAR  C  C     0   0.513   4.8117  -2.1717  -0.8036
 2XV  OAU  O  O     0  -0.488   4.8863  -2.5938   0.3385
 2XV  NBA  N  NH1   0  -0.639   3.8827  -1.2720  -1.2022
 2XV  CAG  C  CH1   0  -0.173   2.9710  -0.5984  -0.3148
 2XV  CAF  C  CH1   0   0.032   1.5429  -0.6828  -0.8659
 2XV  OBF  O  OH1   0  -0.649   1.0895  -2.0068  -0.8976
 2XV  CAS  C  CH1   0   0.347   3.3709   0.8605  -0.1095
 2XV  OAV  O  O2    0  -0.485   4.6013   0.9057   0.4987
 2XV  CAK  C  CH2   0  -0.203   5.2497   2.1682   0.4280
 2XV  CAB  C  C1    0  -0.206   6.5790   2.0499   1.0949
 2XV  CAA  C  C2    0  -0.520   7.7272   2.3702   0.5126
 2XV  OAY  O  O2    0  -0.492   2.4290   1.4873   0.7215
 2XV  CAN  C  CH1   0  -0.009   1.1460   1.5655   0.1405
 2XV  CAJ  C  CH2   0  -0.166   0.2902   2.4495   1.0232
 2XV  OBE  O  OH1   0  -0.667   0.8713   3.7300   1.0660
 2XV  CAM  C  CH1   0   0.023   0.5863   0.1441  -0.0165
 2XV  O1   O  O2    0  -0.515  -0.6654   0.1758  -0.6763
 2XV  C1   C  CH1   0   0.288  -1.7832  -0.0557   0.1025
 2XV  C2   C  CH1   0  -0.014  -3.0073   0.4357  -0.6753
 2XV  O2   O  OH1   0  -0.657  -2.9575   1.8273  -0.8648
 2XV  O5   O  O2    0  -0.475  -1.8748  -1.4234   0.3699
 2XV  C5   C  CH1   0  -0.014  -2.9737  -1.7304   1.2028
 2XV  C6   C  CH2   0  -0.163  -2.9034  -3.1944   1.5749
 2XV  O6   O  OH1   0  -0.666  -1.7770  -3.4061   2.3899
 2XV  C4   C  CH1   0  -0.011  -4.2864  -1.3758   0.4994
 2XV  O4   O  OH1   0  -0.671  -4.4738  -2.1286  -0.6751
 2XV  C3   C  CH1   0   0.023  -4.2588   0.1046   0.1308
 2XV  O3   O  O2    0  -0.497  -5.4410   0.4104  -0.5695
 2XV  CAQ  C  CH2   0  -0.285  -5.9791   1.6909  -0.3297
 2XV  CAD  C  CSP   0   0.229  -7.3837   1.6866  -0.7254
 2XV  CAC  C  CSP1  0  -0.510  -8.5386   1.7021  -1.0556
 2XV  HAE  H  HCH3  0   0.262   6.5422  -3.2293  -1.5026
 2XV  HAG  H  HCH3  0   0.270   5.1682  -3.2666  -2.6138
 2XV  HAF  H  HCH3  0   0.260   6.1329  -1.8048  -2.4735
 2XV  HBA  H  HNH1  0   0.401   3.9390  -0.9341  -2.1516
 2XV  HAI  H  HCH1  0   0.273   3.0063  -1.1046   0.6525
 2XV  HAH  H  HCH1  0   0.212   1.5430  -0.2441  -1.8782
 2XV  HBF  H  HOH1  0   0.450   1.6522  -2.4979  -1.5058
 2XV  HAS  H  HCH1  0   0.181   3.3927   1.3820  -1.0863
 2XV  HAK  H  HCH2  0   0.223   5.3690   2.4791  -0.6172
 2XV  H64  H  HCH2  0   0.227   4.6515   2.9351   0.9336
 2XV  HAC  H  H     0   0.253   6.5719   1.7092   2.1261
 2XV  HAB  H  H     0   0.245   8.6679   2.3055   1.0435
 2XV  HAA  H  H     0   0.242   7.7699   2.7151  -0.5140
 2XV  HAN  H  HCH1  0   0.226   1.2102   2.0267  -0.8592
 2XV  H63  H  HCH2  0   0.205  -0.7219   2.4866   0.6064
 2XV  HAJ  H  HCH2  0   0.200   0.2154   1.9999   2.0238
 2XV  HBE  H  HOH1  0   0.457   0.2897   4.3010   1.5758
 2XV  HAM  H  HCH1  0   0.246   0.4943  -0.3173   0.9759
 2XV  H1   H  HCH1  0   0.183  -1.7235   0.5016   1.0573
 2XV  H21  H  HCH1  0   0.230  -3.0441  -0.0989  -1.6347
 2XV  H22  H  HOH1  0   0.458  -2.2994   2.0211  -1.5397
 2XV  H5   H  HCH1  0   0.221  -2.9264  -1.1349   2.1304
 2XV  H62  H  HCH2  0   0.204  -3.8354  -3.4530   2.0956
 2XV  H61  H  HCH2  0   0.201  -2.8635  -3.8016   0.6624
 2XV  H66  H  HOH1  0   0.456  -1.7396  -4.3418   2.6069
 2XV  H41  H  HCH1  0   0.247  -5.1077  -1.5313   1.2108
 2XV  H42  H  HOH1  0   0.460  -4.9605  -2.9280  -0.4588
 2XV  H3   H  HCH1  0   0.234  -4.2193   0.6721   1.0738
 2XV  HAQ  H  HCH2  0   0.247  -5.9116   1.9592   0.7324
 2XV  H65  H  HCH2  0   0.253  -5.4524   2.4711  -0.8868
 2XV  HAD  H  H     0   0.281  -9.5633   1.7117  -1.3493

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
 2XV  CAE  CAR  single  1.509  0.020  1.509
 2XV  OBF  CAF  single  1.400  0.020  1.400
 2XV  NBA  CAR  single  1.353  0.020  1.353
 2XV  NBA  CAG  single  1.440  0.020  1.440
 2XV  CAR  OAU  double  1.220  0.020  1.220
 2XV  O4   C4   single  1.408  0.020  1.408
 2XV  CAF  CAG  single  1.533  0.020  1.533
 2XV  CAF  CAM  single  1.523  0.020  1.523
 2XV  O3   CAQ  single  1.410  0.020  1.410
 2XV  O3   C3   single  1.408  0.020  1.408
 2XV  O1   CAM  single  1.415  0.020  1.415
 2XV  O1   C1   single  1.382  0.020  1.382
 2XV  C2   O2   single  1.405  0.020  1.405
 2XV  C2   C3   single  1.525  0.020  1.525
 2XV  C2   C1   single  1.531  0.020  1.531
 2XV  CAG  CAS  single  1.527  0.020  1.527
 2XV  CAA  CAB  double  1.327  0.020  1.327
 2XV  CAB  CAK  single  1.492  0.020  1.492
 2XV  CAQ  CAD  single  1.459  0.020  1.459
 2XV  C4   C3   single  1.526  0.020  1.526
 2XV  C4   C5   single  1.531  0.020  1.531
 2XV  O5   C1   single  1.397  0.020  1.397
 2XV  O5   C5   single  1.413  0.020  1.413
 2XV  CAM  CAN  single  1.536  0.020  1.536
 2XV  CAS  OAV  single  1.373  0.020  1.373
 2XV  CAS  OAY  single  1.404  0.020  1.404
 2XV  OAV  CAK  single  1.421  0.020  1.421
 2XV  C6   C5   single  1.512  0.020  1.512
 2XV  C6   O6   single  1.406  0.020  1.406
 2XV  CAN  OAY  single  1.411  0.020  1.411
 2XV  CAN  CAJ  single  1.514  0.020  1.514
 2XV  CAD  CAC  triple  1.201  0.020  1.201
 2XV  CAJ  OBE  single  1.407  0.020  1.407
 2XV  CAE  HAE  single  0.939  0.020  1.096
 2XV  CAE  HAG  single  0.939  0.020  1.096
 2XV  CAE  HAF  single  0.939  0.020  1.096
 2XV  NBA  HBA  single  0.868  0.020  1.013
 2XV  CAG  HAI  single  0.939  0.020  1.096
 2XV  CAF  HAH  single  0.939  0.020  1.096
 2XV  OBF  HBF  single  0.832  0.020  0.971
 2XV  CAS  HAS  single  0.939  0.020  1.096
 2XV  CAK  HAK  single  0.939  0.020  1.096
 2XV  CAK  H64  single  0.939  0.020  1.096
 2XV  CAB  HAC  single  0.930  0.020  1.086
 2XV  CAA  HAB  single  0.930  0.020  1.086
 2XV  CAA  HAA  single  0.930  0.020  1.086
 2XV  CAN  HAN  single  0.939  0.020  1.096
 2XV  CAJ  H63  single  0.939  0.020  1.096
 2XV  CAJ  HAJ  single  0.939  0.020  1.096
 2XV  OBE  HBE  single  0.832  0.020  0.971
 2XV  CAM  HAM  single  0.939  0.020  1.096
 2XV  C1   H1   single  0.939  0.020  1.096
 2XV  C2   H21  single  0.939  0.020  1.096
 2XV  O2   H22  single  0.832  0.020  0.971
 2XV  C5   H5   single  0.939  0.020  1.096
 2XV  C6   H62  single  0.939  0.020  1.096
 2XV  C6   H61  single  0.939  0.020  1.096
 2XV  O6   H66  single  0.832  0.020  0.971
 2XV  C4   H41  single  0.939  0.020  1.096
 2XV  O4   H42  single  0.832  0.020  0.971
 2XV  C3   H3   single  0.939  0.020  1.096
 2XV  CAQ  HAQ  single  0.939  0.020  1.096
 2XV  CAQ  H65  single  0.939  0.020  1.096
 2XV  CAC  HAD  single  0.913  0.020  1.066

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
 2XV  HAF  CAE  HAG  107.30  3.000
 2XV  HAF  CAE  HAE  108.96  3.000
 2XV  HAG  CAE  HAE  108.49  3.000
 2XV  HAF  CAE  CAR  111.45  3.000
 2XV  HAG  CAE  CAR  110.15  3.000
 2XV  HAE  CAE  CAR  110.40  3.000
 2XV  NBA  CAR  OAU  123.22  3.000
 2XV  OAU  CAR  CAE  122.79  3.000
 2XV  NBA  CAR  CAE  113.97  3.000
 2XV  HBA  NBA  CAG  117.29  3.000
 2XV  HBA  NBA  CAR  117.48  3.000
 2XV  CAG  NBA  CAR  124.35  3.000
 2XV  HAI  CAG  CAS  108.38  3.000
 2XV  HAI  CAG  CAF  108.84  3.000
 2XV  CAS  CAG  CAF  110.18  3.000
 2XV  HAI  CAG  NBA  107.97  3.000
 2XV  CAS  CAG  NBA  111.35  3.000
 2XV  CAF  CAG  NBA  110.04  3.000
 2XV  HAH  CAF  CAM  107.21  3.000
 2XV  HAH  CAF  OBF  110.81  3.000
 2XV  CAM  CAF  OBF  108.82  3.000
 2XV  HAH  CAF  CAG  107.93  3.000
 2XV  CAM  CAF  CAG  110.77  3.000
 2XV  OBF  CAF  CAG  111.22  3.000
 2XV  HBF  OBF  CAF  107.89  3.000
 2XV  HAS  CAS  OAY  108.97  3.000
 2XV  HAS  CAS  OAV  110.94  3.000
 2XV  OAY  CAS  OAV  108.92  3.000
 2XV  HAS  CAS  CAG  109.67  3.000
 2XV  OAY  CAS  CAG  109.30  3.000
 2XV  OAV  CAS  CAG  109.01  3.000
 2XV  CAK  OAV  CAS  114.59  3.000
 2XV  H64  CAK  HAK  107.49  3.000
 2XV  H64  CAK  CAB  109.61  3.000
 2XV  HAK  CAK  CAB  110.58  3.000
 2XV  H64  CAK  OAV  110.47  3.000
 2XV  HAK  CAK  OAV  110.41  3.000
 2XV  CAB  CAK  OAV  108.29  3.000
 2XV  HAC  CAB  CAA  119.87  3.000
 2XV  HAC  CAB  CAK  116.33  3.000
 2XV  CAA  CAB  CAK  123.77  3.000
 2XV  HAA  CAA  HAB  116.71  3.000
 2XV  HAA  CAA  CAB  121.78  3.000
 2XV  HAB  CAA  CAB  121.51  3.000
 2XV  CAN  OAY  CAS  113.03  3.000
 2XV  HAN  CAN  CAM  108.40  3.000
 2XV  HAN  CAN  CAJ  108.49  3.000
 2XV  CAM  CAN  CAJ  113.20  3.000
 2XV  HAN  CAN  OAY  110.10  3.000
 2XV  CAJ  CAN  OAY  107.83  3.000
 2XV  CAM  CAN  OAY  108.80  3.000
 2XV  HAJ  CAJ  H63  107.29  3.000
 2XV  HAJ  CAJ  OBE  111.87  3.000
 2XV  H63  CAJ  OBE  111.25  3.000
 2XV  HAJ  CAJ  CAN  109.28  3.000
 2XV  H63  CAJ  CAN  108.68  3.000
 2XV  OBE  CAJ  CAN  108.40  3.000
 2XV  HBE  OBE  CAJ  107.88  3.000
 2XV  HAM  CAM  O1   110.89  3.000
 2XV  HAM  CAM  CAN  109.09  3.000
 2XV  O1   CAM  CAN  110.44  3.000
 2XV  HAM  CAM  CAF  109.17  3.000
 2XV  CAN  CAM  CAF  109.30  3.000
 2XV  O1   CAM  CAF  107.91  3.000
 2XV  C1   O1   CAM  116.67  3.000
 2XV  H1   C1   O5   109.35  3.000
 2XV  H1   C1   C2   108.64  3.000
 2XV  O5   C1   C2   111.04  3.000
 2XV  H1   C1   O1   110.98  3.000
 2XV  O5   C1   O1   108.97  3.000
 2XV  C2   C1   O1   107.86  3.000
 2XV  H21  C2   C3   109.17  3.000
 2XV  H21  C2   O2   111.42  3.000
 2XV  C3   C2   O2   108.38  3.000
 2XV  H21  C2   C1   108.30  3.000
 2XV  C3   C2   C1   108.54  3.000
 2XV  O2   C2   C1   110.97  3.000
 2XV  H22  O2   C2   108.56  3.000
 2XV  C5   O5   C1   112.13  3.000
 2XV  H5   C5   C4   107.34  3.000
 2XV  H5   C5   C6   108.28  3.000
 2XV  C4   C5   C6   112.16  3.000
 2XV  H5   C5   O5   110.19  3.000
 2XV  C6   C5   O5   108.62  3.000
 2XV  C4   C5   O5   110.23  3.000
 2XV  H61  C6   H62  107.15  3.000
 2XV  H61  C6   O6   111.69  3.000
 2XV  H62  C6   O6   111.68  3.000
 2XV  H61  C6   C5   109.45  3.000
 2XV  H62  C6   C5   107.77  3.000
 2XV  O6   C6   C5   109.00  3.000
 2XV  H66  O6   C6   107.97  3.000
 2XV  H41  C4   C3   107.91  3.000
 2XV  H41  C4   O4   111.44  3.000
 2XV  C3   C4   O4   108.65  3.000
 2XV  H41  C4   C5   108.12  3.000
 2XV  C3   C4   C5   108.68  3.000
 2XV  O4   C4   C5   111.94  3.000
 2XV  H42  O4   C4   108.95  3.000
 2XV  H3   C3   O3   110.13  3.000
 2XV  H3   C3   C4   107.08  3.000
 2XV  O3   C3   C4   108.41  3.000
 2XV  H3   C3   C2   108.14  3.000
 2XV  C4   C3   C2   110.68  3.000
 2XV  O3   C3   C2   112.28  3.000
 2XV  CAQ  O3   C3   115.68  3.000
 2XV  H65  CAQ  HAQ  106.79  3.000
 2XV  H65  CAQ  CAD  109.12  3.000
 2XV  HAQ  CAQ  CAD  108.80  3.000
 2XV  H65  CAQ  O3   112.18  3.000
 2XV  HAQ  CAQ  O3   111.30  3.000
 2XV  CAD  CAQ  O3   108.58  3.000
 2XV  CAC  CAD  CAQ  180.00  3.000
 2XV  HAD  CAC  CAD  180.00  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
 2XV  CONST_01  CAG  NBA  CAR  CAE   180.00   0.0  0
 2XV  CONST_02  CAG  NBA  CAR  OAU     0.00   0.0  0
 2XV  CONST_03  HBA  NBA  CAR  CAE     0.00   0.0  0
 2XV  Var_01    CAB  CAK  OAV  CAS  -178.51  30.0  3
 2XV  Var_02    CAD  CAQ  O3   C3   -160.35  30.0  3
 2XV  Var_03    CAA  CAB  CAK  OAV   125.36  30.0  1
 2XV  Var_04    HAB  CAA  CAB  CAK   177.64   0.0  2
 2XV  Var_05    HAE  CAE  CAR  OAU   -11.28  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
 2XV  chir_01  CAG  NBA  CAF  CAS  positiv
 2XV  chir_02  CAF  OBF  CAG  CAM  positiv
 2XV  chir_03  CAS  OAV  OAY  CAG  positiv
 2XV  chir_04  CAN  OAY  CAJ  CAM  positiv
 2XV  chir_05  CAM  O1   CAF  CAN  negativ
 2XV  chir_06  C1   O5   O1   C2   negativ
 2XV  chir_07  C2   O2   C1   C3   negativ
 2XV  chir_08  C5   O5   C4   C6   negativ
 2XV  chir_09  C4   O4   C3   C5   positiv
 2XV  chir_10  C3   O3   C4   C2   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
 2XV  plan-1  CAE  0.020
 2XV  plan-1  CAR  0.020
 2XV  plan-1  OAU  0.020
 2XV  plan-1  NBA  0.020
 2XV  plan-1  CAG  0.020
 2XV  plan-1  HBA  0.020
 2XV  plan-2  CAK  0.020
 2XV  plan-2  CAB  0.020
 2XV  plan-2  CAA  0.020
 2XV  plan-2  HAC  0.020
 2XV  plan-2  HAB  0.020
 2XV  plan-2  HAA  0.020

