# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 10:35:00 2019
#
#   Ligand name: 6-O-phosphono-beta-D-galactopyranose
#   Random seed: 3628800
#   SMILES string: O[C@@H]1O[C@H](CO[P](O)(O)=O)[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
BGP        BGP '6-O-phosphono-beta-D-galactopyranose' d-saccharide 27 16 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_BGP
#
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
BGP         C1     C   CH1    0    .      -0.3742   -1.1049   -1.7200
BGP         C2     C   CH1    0    .       1.1444   -1.1326   -1.6841
BGP         C3     C   CH1    0    .       1.6741   -1.1488   -0.2818
BGP         C4     C   CH1    0    .       1.1089   -0.0297    0.5491
BGP         C5     C   CH1    0    .      -0.4210    0.0015    0.5083
BGP         C6     C   CH2    0    .      -0.8883    1.2031    1.2115
BGP         O1     O   OH1    0    .      -0.7759   -0.9488   -2.9857
BGP         O2     O   OH1    0    .       1.6073   -2.3099   -2.3689
BGP         O3     O   OH1    0    .       3.1144   -1.0171   -0.3229
BGP         O4     O   OH1    0    .       1.6043    1.1976    0.0648
BGP         O5     O   O2     0    .      -0.9429    0.0205   -0.8816
BGP         O6     O   O2     0    .      -2.2955    1.1526    1.3410
BGP         P      P   P      0    .      -3.0346    2.2524    2.2924
BGP         O1P    O   O      0    .      -2.4284    2.2054    3.7015
BGP         O2P    O   OP    -1    .      -2.8340    3.6875    1.6826
BGP         O3P    O   OP    -1    .      -4.5184    1.9339    2.3703
BGP         H1     H   HCH1   0    .      -0.7635   -2.0790   -1.3275
BGP         H2     H   HCH1   0    .       1.5061   -0.2886   -2.1733
BGP         H3     H   HCH1   0    .       1.4167   -2.0826    0.1747
BGP         H4     H   HCH1   0    .       1.4214   -0.1605    1.5597
BGP         H5     H   HCH1   0    .      -0.8080   -0.8914    1.0199
BGP         H61    H   HCH2   0    .      -0.4256    1.2444    2.2186
BGP         H62    H   HCH2   0    .      -0.5981    2.1113    0.6320
BGP         HO1    H   HOH1   0    .      -1.5288   -1.4722   -3.1384
BGP         HO2    H   HOH1   0    .       2.2084   -2.0449   -3.1109
BGP         HO3    H   HOH1   0    .       3.5079   -1.7543    0.1017
BGP         HO4    H   HOH1   0    .       2.3232    1.4547    0.5670
#
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
BGP   C1      C2    single        1.519 0.020     1.519
BGP   C1      O1    single        1.337 0.020     1.337
BGP   C1      O5    single        1.514 0.020     1.514
BGP   C1      H1    single        0.970 0.020     1.090
BGP   C2      C3    single        1.499 0.020     1.499
BGP   C2      O2    single        1.438 0.020     1.438
BGP   C2      H2    single        0.970 0.020     1.090
BGP   C3      C4    single        1.504 0.020     1.504
BGP   C3      O3    single        1.447 0.020     1.447
BGP   C3      H3    single        0.970 0.020     1.090
BGP   C4      C5    single        1.531 0.020     1.531
BGP   C4      O4    single        1.409 0.020     1.409
BGP   C4      H4    single        0.970 0.020     1.090
BGP   C5      C6    single        1.469 0.020     1.469
BGP   C5      O5    single        1.485 0.020     1.485
BGP   C5      H5    single        0.970 0.020     1.090
BGP   C6      O6    single        1.414 0.020     1.414
BGP   C6      H61   single        0.970 0.020     1.090
BGP   C6      H62   single        0.970 0.020     1.090
BGP   O1      HO1   single        0.850 0.020     0.980
BGP   O2      HO2   single        0.850 0.020     0.980
BGP   O3      HO3   single        0.850 0.020     0.980
BGP   O4      HO4   single        0.850 0.020     0.980
BGP   O6      P     single        1.631 0.020     1.631
BGP   P       O1P   deloc         1.535 0.020     1.535
BGP   P       O2P   deloc         1.572 0.020     1.572
BGP   P       O3P   deloc         1.520 0.020     1.520
#
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
BGP   H1      C1      O5          108.78 3.000
BGP   H1      C1      O1          109.20 3.000
BGP   O5      C1      O1          108.94 3.000
BGP   H1      C1      C2          108.86 3.000
BGP   O5      C1      C2          112.08 3.000
BGP   O1      C1      C2          108.95 3.000
BGP   H2      C2      O2          109.16 3.000
BGP   H2      C2      C3          109.01 3.000
BGP   O2      C2      C3          108.83 3.000
BGP   H2      C2      C1          108.76 3.000
BGP   O2      C2      C1          108.99 3.000
BGP   C3      C2      C1          112.05 3.000
BGP   H3      C3      O3          109.32 3.000
BGP   H3      C3      C4          108.84 3.000
BGP   O3      C3      C4          108.79 3.000
BGP   H3      C3      C2          108.87 3.000
BGP   O3      C3      C2          108.92 3.000
BGP   C4      C3      C2          112.08 3.000
BGP   H4      C4      O4          109.25 3.000
BGP   H4      C4      C5          108.72 3.000
BGP   O4      C4      C5          108.93 3.000
BGP   H4      C4      C3          108.80 3.000
BGP   O4      C4      C3          109.03 3.000
BGP   C5      C4      C3          112.09 3.000
BGP   H5      C5      O5          108.80 3.000
BGP   H5      C5      C6          109.24 3.000
BGP   O5      C5      C6          109.02 3.000
BGP   H5      C5      C4          108.84 3.000
BGP   O5      C5      C4          112.12 3.000
BGP   C6      C5      C4          108.78 3.000
BGP   H62     C6      H61         109.44 3.000
BGP   H62     C6      O6          109.60 3.000
BGP   H61     C6      O6          109.47 3.000
BGP   H62     C6      C5          109.54 3.000
BGP   H61     C6      C5          109.43 3.000
BGP   O6      C6      C5          109.35 3.000
BGP   HO1     O1      C1          109.46 3.000
BGP   HO2     O2      C2          109.44 3.000
BGP   HO3     O3      C3          109.48 3.000
BGP   HO4     O4      C4          109.43 3.000
BGP   C5      O5      C1          112.13 3.000
BGP   P       O6      C6          118.70 3.000
BGP   O3P     P       O2P         109.62 3.000
BGP   O3P     P       O1P         109.40 3.000
BGP   O2P     P       O1P         109.49 3.000
BGP   O3P     P       O6          109.33 3.000
BGP   O2P     P       O6          109.36 3.000
BGP   O1P     P       O6          109.63 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
BGP Var_01         O1P     P       O6      C6          -55.40  30.0 3
BGP Var_02         H61     C6      O6      P            50.52  30.0 1
#
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
BGP chir_01   C1      C2      O1      O5    positiv
BGP chir_02   C2      O2      C1      C3    negativ
BGP chir_03   C3      O3      C2      C4    positiv
BGP chir_04   C4      O4      C5      C3    negativ
BGP chir_05   C5      O5      C4      C6    negativ
