# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:05:59 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
#
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
 96O  96O  '(1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside'  D-saccharide  36  19  .  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_96O
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
 96O  C13  C  CH1   0   0.033   2.8394   0.0305   0.8075
 96O  C15  C  CH1   0  -0.014   1.9316   1.1791   0.3651
 96O  N02  N  NR5   0  -0.243  -4.3343  -0.7778   0.4801
 96O  N03  N  N     0  -0.106  -4.7159   0.4669   0.2762
 96O  N04  N  N     0  -0.327  -3.7092   1.1187  -0.2015
 96O  C05  C  CR5   0   0.114  -2.6554   0.2856  -0.3104
 96O  C06  C  CH2   0  -0.188  -1.3381   0.7186  -0.8511
 96O  O07  O  O2    0  -0.503  -0.3959  -0.2718  -0.5105
 96O  C08  C  CH1   0   0.249   0.8044  -0.2033  -1.2153
 96O  C09  C  CH1   0  -0.034   1.6330  -1.4339  -0.8350
 96O  O10  O  OH1   0  -0.668   2.7610  -1.5322  -1.6660
 96O  C11  C  CH1   0   0.003   2.1075  -1.2933   0.6092
 96O  O12  O  OH1   0  -0.672   2.9836  -2.3257   0.9929
 96O  O14  O  OH1   0  -0.676   3.1613   0.2350   2.1622
 96O  C16  C  CH2   0  -0.160   2.6384   2.5166   0.4106
 96O  O17  O  OH1   0  -0.669   1.7147   3.5246   0.0731
 96O  O18  O  O2    0  -0.499   1.5040   0.9790  -0.9729
 96O  C19  C  CR15  0  -0.082  -3.0475  -0.9516   0.1322
 96O  H1   H  HCH1  0   0.214   3.7451   0.0358   0.1825
 96O  H2   H  HCH1  0   0.225   1.0683   1.2170   1.0453
 96O  H3   H  HCH3  0   0.270  -5.1627  -1.7106   2.1603
 96O  H4   H  HCH3  0   0.274  -6.2521  -1.5062   0.7737
 96O  H5   H  HCH3  0   0.269  -4.9787  -2.7347   0.7251
 96O  H6   H  HCH2  0   0.233  -1.3971   0.8371  -1.9416
 96O  H7   H  HCH2  0   0.240  -1.0694   1.6979  -0.4398
 96O  H8   H  HCH1  0   0.240   0.6093  -0.1990  -2.2980
 96O  H9   H  HCH1  0   0.234   0.9939  -2.3236  -0.9223
 96O  H10  H  HOH1  0   0.456   2.4738  -1.8043  -2.5430
 96O  H11  H  HCH1  0   0.228   1.2168  -1.2807   1.2520
 96O  H12  H  HOH1  0   0.457   2.4676  -3.1174   1.1720
 96O  H13  H  HOH1  0   0.452   3.7040  -0.5062   2.4506
 96O  H14  H  HCH2  0   0.211   3.0448   2.6604   1.4171
 96O  H15  H  HCH2  0   0.195   3.4910   2.4957  -0.2827
 96O  H16  H  HOH1  0   0.456   2.1612   4.3723   0.1506
 96O  H17  H  HCR5  0   0.303  -2.5402  -1.8964   0.2215
 96O  C01  C  CH3   0  -0.514  -5.2355  -1.7396   1.0750

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
 96O  C16  O17  single    1.408  0.020  1.408
 96O  C16  C15  single    1.513  0.020  1.513
 96O  O14  C13  single    1.407  0.020  1.407
 96O  C15  C13  single    1.529  0.020  1.529
 96O  C15  O18  single    1.419  0.020  1.419
 96O  C13  C11  single    1.526  0.020  1.526
 96O  N03  N04  aromatic  1.291  0.020  1.291
 96O  N03  N02  aromatic  1.318  0.020  1.318
 96O  N04  C05  aromatic  1.348  0.020  1.348
 96O  O18  C08  single    1.395  0.020  1.395
 96O  N02  C01  single    1.446  0.020  1.446
 96O  N02  C19  aromatic  1.344  0.020  1.344
 96O  C11  O12  single    1.407  0.020  1.407
 96O  C11  C09  single    1.527  0.020  1.527
 96O  O07  C08  single    1.394  0.020  1.394
 96O  O07  C06  single    1.409  0.020  1.409
 96O  C05  C19  aromatic  1.371  0.020  1.371
 96O  C05  C06  single    1.488  0.020  1.488
 96O  C08  C09  single    1.532  0.020  1.532
 96O  C09  O10  single    1.404  0.020  1.404
 96O  C13  H1   single    0.970  0.020  1.090
 96O  C15  H2   single    0.970  0.020  1.090
 96O  C01  H3   single    0.970  0.020  1.090
 96O  C01  H4   single    0.970  0.020  1.090
 96O  C01  H5   single    0.970  0.020  1.090
 96O  C06  H6   single    0.970  0.020  1.090
 96O  C06  H7   single    0.970  0.020  1.090
 96O  C08  H8   single    0.970  0.020  1.090
 96O  C09  H9   single    0.970  0.020  1.090
 96O  O10  H10  single    0.850  0.020  0.980
 96O  C11  H11  single    0.970  0.020  1.090
 96O  O12  H12  single    0.850  0.020  0.980
 96O  O14  H13  single    0.850  0.020  0.980
 96O  C16  H14  single    0.970  0.020  1.090
 96O  C16  H15  single    0.970  0.020  1.090
 96O  O17  H16  single    0.850  0.020  0.980
 96O  C19  H17  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
 96O  H1   C13  O14  110.96  3.000
 96O  H1   C13  C11  108.98  3.000
 96O  O14  C13  C11  111.16  3.000
 96O  H1   C13  C15  108.70  3.000
 96O  C11  C13  C15  109.23  3.000
 96O  O14  C13  C15  107.76  3.000
 96O  H2   C15  O18  110.58  3.000
 96O  H2   C15  C16  108.51  3.000
 96O  O18  C15  C16  107.08  3.000
 96O  H2   C15  C13  108.24  3.000
 96O  O18  C15  C13  110.23  3.000
 96O  C16  C15  C13  112.20  3.000
 96O  C19  N02  N03  111.06  3.000
 96O  C19  N02  C01  128.10  3.000
 96O  N03  N02  C01  120.76  3.000
 96O  N04  N03  N02  107.96  3.000
 96O  C05  N04  N03  109.12  3.000
 96O  C19  C05  C06  129.26  3.000
 96O  C06  C05  N04  122.79  3.000
 96O  C19  C05  N04  107.94  3.000
 96O  H7   C06  H6   106.82  3.000
 96O  H7   C06  O07  111.94  3.000
 96O  H6   C06  O07  110.59  3.000
 96O  H7   C06  C05  109.92  3.000
 96O  H6   C06  C05  110.15  3.000
 96O  O07  C06  C05  107.43  3.000
 96O  C08  O07  C06  114.78  3.000
 96O  H8   C08  O18  104.87  3.000
 96O  H8   C08  C09  110.08  3.000
 96O  O18  C08  C09  111.50  3.000
 96O  H8   C08  O07  110.19  3.000
 96O  C09  C08  O07  107.51  3.000
 96O  O18  C08  O07  112.69  3.000
 96O  H9   C09  C11  109.29  3.000
 96O  H9   C09  O10  111.31  3.000
 96O  C11  C09  O10  108.46  3.000
 96O  H9   C09  C08  108.43  3.000
 96O  O10  C09  C08  110.11  3.000
 96O  C11  C09  C08  109.21  3.000
 96O  H10  O10  C09  108.63  3.000
 96O  H11  C11  O12  110.72  3.000
 96O  H11  C11  C09  107.62  3.000
 96O  O12  C11  C09  112.57  3.000
 96O  H11  C11  C13  107.63  3.000
 96O  C09  C11  C13  110.60  3.000
 96O  O12  C11  C13  107.60  3.000
 96O  H12  O12  C11  108.70  3.000
 96O  H13  O14  C13  107.78  3.000
 96O  H15  C16  H14  107.12  3.000
 96O  H15  C16  O17  111.79  3.000
 96O  H14  C16  O17  111.70  3.000
 96O  H15  C16  C15  109.05  3.000
 96O  H14  C16  C15  108.48  3.000
 96O  O17  C16  C15  108.61  3.000
 96O  H16  O17  C16  107.90  3.000
 96O  C08  O18  C15  115.75  3.000
 96O  H17  C19  C05  133.17  3.000
 96O  H17  C19  N02  122.91  3.000
 96O  C05  C19  N02  103.92  3.000
 96O  H5   C01  H4   109.21  3.000
 96O  H5   C01  H3   109.27  3.000
 96O  H4   C01  H3   109.50  3.000
 96O  H5   C01  N02  109.24  3.000
 96O  H4   C01  N02  109.05  3.000
 96O  H3   C01  N02  110.54  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
 96O  CONST_01  C05  N04  N03  N02    0.00   0.0  0
 96O  CONST_02  N04  C05  C19  N02    0.00   0.0  0
 96O  CONST_03  C19  C05  N04  N03    0.00   0.0  0
 96O  CONST_04  C05  C19  N02  N03    0.00   0.0  0
 96O  CONST_05  C19  N02  N03  N04    0.00   0.0  0
 96O  CONST_06  N04  N03  N02  C01  180.00   0.0  0
 96O  CONST_07  C05  C19  N02  C01  180.00   0.0  0
 96O  CONST_08  C06  C05  C19  N02  180.00   0.0  0
 96O  CONST_09  C06  C05  N04  N03  180.00   0.0  0
 96O  CONST_10  H17  C19  N02  N03  180.00   0.0  0
 96O  Var_01    O07  C06  C05  N04  165.28  30.0  2
 96O  Var_02    H3   C01  N02  N03  -87.80  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
 96O  chir_01  C13  O14  C15  C11  positiv
 96O  chir_02  C15  O18  C13  C16  negativ
 96O  chir_03  C08  O07  O18  C09  negativ
 96O  chir_04  C09  O10  C08  C11  positiv
 96O  chir_05  C11  O12  C09  C13  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
 96O  plan-1  N02  0.020
 96O  plan-1  N03  0.020
 96O  plan-1  N04  0.020
 96O  plan-1  C05  0.020
 96O  plan-1  C06  0.020
 96O  plan-1  C19  0.020
 96O  plan-1  H17  0.020
 96O  plan-1  C01  0.020

