# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct 21 13:30:39 2020
#
#   Inital geometry file: a 97 line input string
#   Ligand name: 4-O-beta-D-galactopyranosyl-beta-D-glucopyranose
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[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
LAT        LAT '4-O-beta-D-galactopyranosyl-beta-D-glucopyranose' saccharide 45 23 .
2020-10-21 2020-10-21
;
CIF prepared directly in eLBOW
;
#
data_comp_LAT
#
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
LAT         C1     C   CH1    0    .      -0.4820    0.1160   -1.1290
LAT         C2     C   CH1    0    .      -1.2320    0.7110   -2.3230
LAT         C3     C   CH1    0    .      -1.0450   -0.2050   -3.5370
LAT         C4     C   CH1    0    .       0.4550   -0.4280   -3.7540
LAT         C5     C   CH1    0    .       1.0770   -0.9380   -2.4520
LAT         C6     C   CH2    0    .       2.5690   -1.1980   -2.6690
LAT         O1     O   O2     0    .      -0.6770    0.9490    0.0150
LAT         O2     O   OH1    0    .      -2.6230    0.8160   -2.0100
LAT         O3     O   OH1    0    .      -1.6140    0.4100   -4.6940
LAT         O4     O   OH1    0    .       1.0720    0.8040   -4.1330
LAT         O5     O   O2     0    .       0.9100    0.0360   -1.4240
LAT         O6     O   OH1    0    .       3.1500   -1.6770   -1.4550
LAT        C1'     C   CH1    0    .       0.0110    0.0410    3.9730
LAT        C2'     C   CH1    0    .       1.2740    0.3230    3.1560
LAT        C3'     C   CH1    0    .       0.8820    1.0470    1.8630
LAT        C4'     C   CH1    0    .      -0.1900    0.2210    1.1440
LAT        C5'     C   CH1    0    .      -1.3420   -0.0540    2.1120
LAT        C6'     C   CH2    0    .      -2.4320   -0.8520    1.3940
LAT        O1'     O   OH1    0    .       0.3700   -0.6070    5.1940
LAT        O2'     O   OH1    0    .       2.1630    1.1450    3.9140
LAT        O3'     O   OH1    0    .       2.0270    1.1850    1.0200
LAT        O5'     O   O2     0    .      -0.8660   -0.8010    3.2300
LAT        O6'     O   OH1    0    .      -3.5120   -1.1020    2.2950
LAT         H1     H   HCH1   0    .      -0.8670   -0.8810   -0.9200
LAT         H2     H   HCH1   0    .      -0.8340    1.7000   -2.5480
LAT         H3     H   HCH1   0    .      -1.5350   -1.1610   -3.3530
LAT         H4     H   HCH1   0    .       0.6040   -1.1670   -4.5420
LAT         H5     H   HCH1   0    .       0.5870   -1.8650   -2.1560
LAT         H61    H   HCH2   0    .       3.0600   -0.2710   -2.9660
LAT         H62    H   HCH2   0    .       2.6980   -1.9440   -3.4530
LAT         HO2    H   HOH1   0    .      -2.6930    1.3940   -1.2390
LAT         HO3    H   HOH1   0    .      -2.5530    0.5420   -4.5070
LAT         HO4    H   HOH1   0    .       0.6460    1.0890   -4.9520
LAT         HO6    H   HOH1   0    .       4.0890   -1.8280   -1.6350
LAT        H1'     H   HCH1   0    .      -0.4920    0.9810    4.1970
LAT        H2'     H   HCH1   0    .       1.7670   -0.6170    2.9110
LAT        H3'     H   HCH1   0    .       0.4840    2.0330    2.1030
LAT        H4'     H   HCH1   0    .       0.2390   -0.7230    0.8100
LAT        H5'     H   HCH1   0    .      -1.7560    0.8920    2.4590
LAT        H6'1    H   HCH2   0    .      -2.7970   -0.2820    0.5390
LAT        H6'2    H   HCH2   0    .      -2.0200   -1.8000    1.0480
LAT        HO1'    H   HOH1   0    .      -0.4500   -0.7660    5.6780
LAT        HO2'    H   HOH1   0    .       2.3840    0.6530    4.7160
LAT        HO3'    H   HOH1   0    .       2.6740    1.7100    1.5100
LAT        HO6'    H   HOH1   0    .      -4.1760   -1.6060    1.8040
#
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
LAT   C1      C2    single        1.523 0.020     1.523
LAT   C1      O1    single        1.406 0.010     1.406
LAT   C1      O5    single        1.415 0.016     1.415
LAT   C1      H1    single        0.970 0.012     1.090
LAT   C2      C3    single        1.523 0.012     1.523
LAT   C2      O2    single        1.423 0.012     1.423
LAT   C2      H2    single        0.970 0.012     1.090
LAT   C3      C4    single        1.523 0.012     1.523
LAT   C3      O3    single        1.423 0.012     1.423
LAT   C3      H3    single        0.970 0.012     1.090
LAT   C4      C5    single        1.526 0.012     1.526
LAT   C4      O4    single        1.423 0.010     1.423
LAT   C4      H4    single        0.970 0.012     1.090
LAT   C5      C6    single        1.511 0.012     1.511
LAT   C5      O5    single        1.436 0.015     1.436
LAT   C5      H5    single        0.970 0.011     1.090
LAT   C6      O6    single        1.421 0.011     1.421
LAT   C6      H61   single        0.970 0.018     1.090
LAT   C6      H62   single        0.970 0.018     1.090
LAT   O1     C4'    single        1.435 0.018     1.435
LAT   O2      HO2   single        0.850 0.011     0.980
LAT   O3      HO3   single        0.850 0.011     0.980
LAT   O4      HO4   single        0.850 0.011     0.980
LAT   O6      HO6   single        0.850 0.011     0.980
LAT  C1'     C2'    single        1.524 0.011     1.524
LAT  C1'     O1'    single        1.392 0.015     1.392
LAT  C1'     O5'    single        1.427 0.027     1.427
LAT  C1'     H1'    single        0.970 0.014     1.090
LAT  C2'     C3'    single        1.523 0.014     1.523
LAT  C2'     O2'    single        1.423 0.012     1.423
LAT  C2'     H2'    single        0.970 0.012     1.090
LAT  C3'     C4'    single        1.521 0.012     1.521
LAT  C3'     O3'    single        1.423 0.011     1.423
LAT  C3'     H3'    single        0.970 0.012     1.090
LAT  C4'     C5'    single        1.523 0.012     1.523
LAT  C4'     H4'    single        0.970 0.011     1.090
LAT  C5'     C6'    single        1.511 0.011     1.511
LAT  C5'     O5'    single        1.436 0.015     1.436
LAT  C5'     H5'    single        0.970 0.011     1.090
LAT  C6'     O6'    single        1.421 0.011     1.421
LAT  C6'     H6'1   single        0.970 0.018     1.090
LAT  C6'     H6'2   single        0.970 0.018     1.090
LAT  O1'     HO1'   single        0.850 0.018     0.980
LAT  O2'     HO2'   single        0.850 0.018     0.980
LAT  O3'     HO3'   single        0.850 0.018     0.980
LAT  O6'     HO6'   single        0.850 0.018     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
LAT   H1      C1      O5          125.12 3.000
LAT   H1      C1      O1          125.12 3.000
LAT   O5      C1      O1          109.77 2.243
LAT   H1      C1      C2          125.12 3.000
LAT   O5      C1      C2          110.27 1.374
LAT   O1      C1      C2          108.25 1.551
LAT   H2      C2      O2          124.99 3.000
LAT   H2      C2      C3          124.99 3.000
LAT   O2      C2      C3          110.01 1.941
LAT   H2      C2      C1          124.99 3.000
LAT   O2      C2      C1          109.89 1.834
LAT   C3      C2      C1          110.03 1.468
LAT   H3      C3      O3          124.99 3.000
LAT   H3      C3      C4          124.99 3.000
LAT   O3      C3      C4          110.01 1.941
LAT   H3      C3      C2          124.99 3.000
LAT   O3      C3      C2          110.01 1.941
LAT   C4      C3      C2          110.79 1.442
LAT   H4      C4      O4          125.37 3.000
LAT   H4      C4      C5          125.37 3.000
LAT   O4      C4      C5          109.25 2.092
LAT   H4      C4      C3          125.37 3.000
LAT   O4      C4      C3          110.01 1.941
LAT   C5      C4      C3          110.24 1.433
LAT   H5      C5      O5          126.62 3.000
LAT   H5      C5      C6          126.62 3.000
LAT   O5      C5      C6          106.76 1.431
LAT   H5      C5      C4          126.62 3.000
LAT   O5      C5      C4          109.71 1.335
LAT   C6      C5      C4          112.96 1.464
LAT   H62     C6      H61         109.43 3.000
LAT   H62     C6      O6          109.49 3.000
LAT   H61     C6      O6          109.48 3.000
LAT   H62     C6      C5          109.50 3.000
LAT   H61     C6      C5          109.47 3.000
LAT   O6      C6      C5          111.43 1.958
LAT  C4'      O1      C1          117.20 1.842
LAT   HO2     O2      C2          106.81 3.000
LAT   HO3     O3      C3          106.80 3.000
LAT   HO4     O4      C4          106.78 3.000
LAT   C5      O5      C1          113.05 1.569
LAT   HO6     O6      C6          106.79 3.000
LAT  H1'     C1'     O5'          124.93 3.000
LAT  H1'     C1'     O1'          124.93 3.000
LAT  O5'     C1'     O1'          110.13 2.771
LAT  H1'     C1'     C2'          124.93 3.000
LAT  O5'     C1'     C2'          109.79 1.307
LAT  O1'     C1'     C2'          109.25 2.306
LAT  H2'     C2'     O2'          124.99 3.000
LAT  H2'     C2'     C3'          124.99 3.000
LAT  O2'     C2'     C3'          110.01 1.941
LAT  H2'     C2'     C1'          124.99 3.000
LAT  O2'     C2'     C1'          109.53 1.888
LAT  C3'     C2'     C1'          110.64 1.472
LAT  H3'     C3'     O3'          124.89 3.000
LAT  H3'     C3'     C4'          124.89 3.000
LAT  O3'     C3'     C4'          110.22 2.218
LAT  H3'     C3'     C2'          124.89 3.000
LAT  O3'     C3'     C2'          110.01 1.941
LAT  C4'     C3'     C2'          110.19 1.564
LAT  H4'     C4'     C5'          124.54 3.000
LAT  H4'     C4'     C3'          124.54 3.000
LAT  C5'     C4'     C3'          110.92 1.346
LAT  H4'     C4'      O1          124.54 3.000
LAT  C5'     C4'      O1          109.30 2.262
LAT  C3'     C4'      O1          107.93 2.610
LAT  H5'     C5'     O5'          126.62 3.000
LAT  H5'     C5'     C6'          126.62 3.000
LAT  O5'     C5'     C6'          106.76 1.431
LAT  H5'     C5'     C4'          126.62 3.000
LAT  O5'     C5'     C4'          109.53 1.492
LAT  C6'     C5'     C4'          113.36 1.702
LAT  H6'2    C6'     H6'1         109.40 3.000
LAT  H6'2    C6'     O6'          109.50 3.000
LAT  H6'1    C6'     O6'          109.45 3.000
LAT  H6'2    C6'     C5'          109.47 3.000
LAT  H6'1    C6'     C5'          109.50 3.000
LAT  O6'     C6'     C5'          111.43 1.958
LAT  HO2'    O2'     C2'          106.84 3.000
LAT  HO3'    O3'     C3'          106.85 3.000
LAT  C5'     O5'     C1'          113.37 1.619
LAT  HO6'    O6'     C6'          106.86 3.000
LAT  HO1'    O1'     C1'          106.85 3.000
#
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
LAT chir_01   C1      C2      O1      O5    positiv
LAT chir_02   C2      O2      C1      C3    negativ
LAT chir_03   C3      O3      C2      C4    positiv
LAT chir_04   C4      O4      C5      C3    negativ
LAT chir_05   C5      O5      C4      C6    negativ
LAT chir_06  C1'     C2'     O1'     O5'    positiv
LAT chir_07  C2'     O2'     C1'     C3'    negativ
LAT chir_08  C3'     O3'     C2'     C4'    positiv
LAT chir_09  C4'      O1     C5'     C3'    positiv
LAT chir_10  C5'     O5'     C4'     C6'    negativ
