# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:40:42 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-O-phosphono-beta-D-fructofuranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[P](O)(O)=O
#
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
 TT7  TT7  4-O-phosphono-beta-D-fructofuranose  D-saccharide  29  16  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TT7
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
 TT7  O2    O  OH1   0  -0.665  33.0246  26.1509  34.7188
 TT7  C2    C  CT    0   0.453  32.8225  26.1342  33.3339
 TT7  C1    C  CH2   0  -0.194  32.4486  27.5181  32.8173
 TT7  O1    O  OH1   0  -0.669  33.4754  28.4127  33.1709
 TT7  C3    C  CH1   0   0.003  34.0122  25.4685  32.6188
 TT7  O3    O  OH1   0  -0.656  35.2237  25.9170  33.1410
 TT7  O5    O  O2    0  -0.506  31.7441  25.2892  33.0800
 TT7  C5    C  CH1   0   0.021  32.1717  23.9654  32.7778
 TT7  C6    C  CH2   0  -0.151  31.5596  22.9596  33.7242
 TT7  O6    O  OH1   0  -0.667  30.1667  22.9501  33.5427
 TT7  C4    C  CH1   0  -0.078  33.6954  23.9977  32.8618
 TT7  O4    O  O2    0  -0.592  34.2486  23.1362  31.8711
 TT7  OP1   O  O     0  -0.692  35.7771  21.3724  30.9107
 TT7  P4    P  P     0   1.462  35.4790  22.1480  32.1267
 TT7  OP2   O  OH1   0  -0.747  36.6319  23.0884  32.7005
 TT7  H11   H  HCH2  0   0.205  32.3006  27.4687  31.7314
 TT7  H12   H  HCH2  0   0.225  31.4895  27.8019  33.2679
 TT7  HO1   H  HOH1  0   0.465  33.1293  29.3074  33.1158
 TT7  H3    H  HCH1  0   0.233  33.9310  25.6630  31.5389
 TT7  HO3   H  HOH1  0   0.457  35.9445  25.5100  32.6504
 TT7  H5    H  HCH1  0   0.248  31.8698  23.7282  31.7505
 TT7  H61   H  HCH2  0   0.199  32.0064  21.9806  33.5030
 TT7  H62   H  HCH2  0   0.204  31.8426  23.2182  34.7532
 TT7  HO6   H  HOH1  0   0.459  29.7931  22.2775  34.1192
 TT7  H4    H  HCH1  0   0.265  34.0349  23.7125  33.8643
 TT7  HOP2  H  HOH1  0   0.508  37.4851  22.9846  32.2584
 TT7  HO2   H  HOH1  0   0.451  33.6687  26.8389  34.9257
 TT7  OP3   O  OH1   0  -0.742  35.1186  21.3302  33.4506
 TT7  HOP3  H  HOH1  0   0.502  34.4918  20.6067  33.3133

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
 TT7  O2   C2    single  1.400  0.020  1.400
 TT7  C2   O5    single  1.393  0.020  1.393
 TT7  C2   C1    single  1.524  0.020  1.524
 TT7  C2   C3    single  1.539  0.020  1.539
 TT7  C1   O1    single  1.407  0.020  1.407
 TT7  C3   C4    single  1.524  0.020  1.524
 TT7  C3   O3    single  1.393  0.020  1.393
 TT7  O5   C5    single  1.424  0.020  1.424
 TT7  C5   C4    single  1.526  0.020  1.526
 TT7  C5   C6    single  1.511  0.020  1.511
 TT7  C6   O6    single  1.405  0.020  1.405
 TT7  C4   O4    single  1.425  0.020  1.425
 TT7  O4   P4    single  1.599  0.020  1.599
 TT7  OP1  P4    double  1.473  0.020  1.473
 TT7  P4   OP2   single  1.595  0.020  1.595
 TT7  C1   H11   single  0.970  0.020  1.090
 TT7  C1   H12   single  0.970  0.020  1.090
 TT7  O1   HO1   single  0.850  0.020  0.980
 TT7  C3   H3    single  0.970  0.020  1.090
 TT7  O3   HO3   single  0.850  0.020  0.980
 TT7  C5   H5    single  0.970  0.020  1.090
 TT7  C6   H61   single  0.970  0.020  1.090
 TT7  C6   H62   single  0.970  0.020  1.090
 TT7  O6   HO6   single  0.850  0.020  0.980
 TT7  C4   H4    single  0.970  0.020  1.090
 TT7  OP2  HOP2  single  0.850  0.020  0.980
 TT7  O2   HO2   single  0.850  0.020  0.980
 TT7  P4   OP3   single  1.597  0.020  1.597
 TT7  OP3  HOP3  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
 TT7  HO2   O2   C2   108.48  3.000
 TT7  O5    C2   C3   104.55  3.000
 TT7  C3    C2   C1   115.14  3.000
 TT7  O5    C2   C1   107.40  3.000
 TT7  C3    C2   O2   110.68  3.000
 TT7  C1    C2   O2   111.10  3.000
 TT7  O5    C2   O2   107.41  3.000
 TT7  H12   C1   H11  107.47  3.000
 TT7  H12   C1   O1   111.74  3.000
 TT7  H11   C1   O1   112.08  3.000
 TT7  H12   C1   C2   108.07  3.000
 TT7  H11   C1   C2   109.14  3.000
 TT7  O1    C1   C2   108.25  3.000
 TT7  HO1   O1   C1   108.35  3.000
 TT7  H3    C3   C4   108.16  3.000
 TT7  H3    C3   O3   112.03  3.000
 TT7  C4    C3   O3   115.57  3.000
 TT7  H3    C3   C2   108.81  3.000
 TT7  O3    C3   C2   111.02  3.000
 TT7  C4    C3   C2   100.52  3.000
 TT7  HO3   O3   C3   108.91  3.000
 TT7  C5    O5   C2   111.72  3.000
 TT7  H5    C5   C4   109.33  3.000
 TT7  H5    C5   C6   109.35  3.000
 TT7  C4    C5   C6   112.59  3.000
 TT7  H5    C5   O5   108.49  3.000
 TT7  C6    C5   O5   111.37  3.000
 TT7  C4    C5   O5   105.58  3.000
 TT7  H62   C6   H61  107.08  3.000
 TT7  H62   C6   O6   112.22  3.000
 TT7  H61   C6   O6   111.79  3.000
 TT7  H62   C6   C5   109.02  3.000
 TT7  H61   C6   C5   107.60  3.000
 TT7  O6    C6   C5   108.99  3.000
 TT7  HO6   O6   C6   108.21  3.000
 TT7  H4    C4   O4   111.00  3.000
 TT7  H4    C4   C5   110.73  3.000
 TT7  O4    C4   C5   109.67  3.000
 TT7  H4    C4   C3   109.42  3.000
 TT7  O4    C4   C3   113.08  3.000
 TT7  C5    C4   C3   102.66  3.000
 TT7  P4    O4   C4   124.16  3.000
 TT7  OP3   P4   OP2   99.60  3.000
 TT7  OP3   P4   OP1  117.41  3.000
 TT7  OP2   P4   OP1  117.47  3.000
 TT7  OP3   P4   O4   105.98  3.000
 TT7  OP2   P4   O4   104.44  3.000
 TT7  OP1   P4   O4   110.45  3.000
 TT7  HOP2  OP2  P4   114.22  3.000
 TT7  HOP3  OP3  P4   114.31  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
 TT7  Var_01  OP1  P4  O4  C4  178.39  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
 TT7  chir_01  C2  O5  C1  C3  positiv
 TT7  chir_02  C3  O3  C2  C4  positiv
 TT7  chir_03  C5  O5  C4  C6  negativ
 TT7  chir_04  C4  O4  C5  C3  positiv

