# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 16:05:08 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 3-O-beta-D-glucopyranosyl-alpha-D-glucopyranuronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H]([C@H]2O)C(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
 CGC  CGC  '3-O-beta-D-glucopyranosyl-alpha-D-glucopyranuronic acid'  ligand  43  24  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGC
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
 CGC  C1   C  CH1    0   0.284   1.3720  -0.3770   0.0280
 CGC  O1   O  O2     0  -0.515   0.1464  -0.7334  -0.4931
 CGC  C2   C  CH1    0  -0.019   2.4152  -1.3435  -0.5305
 CGC  C3   C  CH1    0  -0.015   3.7968  -0.9035  -0.0723
 CGC  O2   O  OH1    0  -0.670   2.2133  -2.6559  -0.0716
 CGC  O5   O  O2     0  -0.482   1.6661   0.9322  -0.3828
 CGC  C5   C  CH1    0  -0.017   2.8919   1.4116   0.1259
 CGC  C4   C  CH1    0   0.037   4.0396   0.5604  -0.4219
 CGC  O4   O  OH1    0  -0.673   5.2426   1.0250   0.1388
 CGC  O3   O  OH1    0  -0.674   4.8256  -1.6553  -0.6734
 CGC  C6   C  CH2    0  -0.154   3.0285   2.8660  -0.2712
 CGC  O6   O  OH1    0  -0.667   2.0083   3.6083   0.3517
 CGC  O61  O  OH1    0  -0.665  -2.6595  -0.6022   2.6843
 CGC  C61  C  CH1    0   0.222  -2.9020  -1.4110   1.5794
 CGC  C51  C  CH1    0   0.008  -1.5668  -1.6938   0.8837
 CGC  O51  O  OH1    0  -0.662  -0.6124  -2.2260   1.7641
 CGC  C41  C  CH1    0   0.003  -1.0098  -0.4179   0.2641
 CGC  C31  C  CH1    0   0.029  -2.0527   0.1900  -0.6614
 CGC  O31  O  OH1    0  -0.690  -1.5895   1.4118  -1.1572
 CGC  C21  C  CH1    0  -0.154  -3.3795   0.3730   0.0988
 CGC  O21  O  O2     0  -0.497  -3.8073  -0.8438   0.6732
 CGC  C11  C  C      0   0.432  -4.4873   0.9177  -0.8250
 CGC  O1A  O  O      0  -0.562  -5.6200   0.4383  -0.7459
 CGC  O1B  O  OC    -1  -0.618  -4.1188   1.8518  -1.5871
 CGC  H1   H  HCH1   0   0.192   1.3760  -0.4300   1.1305
 CGC  H2   H  HCH1   0   0.211   2.3682  -1.2896  -1.6302
 CGC  H3   H  HCH1   0   0.215   3.8372  -0.9960   1.0253
 CGC  H4   H  HOH1   0   0.450   1.3001  -2.9035  -0.2512
 CGC  H5   H  HCH1   0   0.218   2.9019   1.3387   1.2266
 CGC  H6   H  HCH1   0   0.209   4.0507   0.6611  -1.5195
 CGC  H7   H  HOH1   0   0.453   5.9508   0.4368  -0.1441
 CGC  H8   H  HOH1   0   0.457   4.8095  -2.5463  -0.3108
 CGC  H9   H  HCH2   0   0.211   4.0221   3.2146   0.0294
 CGC  H10  H  HCH2   0   0.194   2.9783   2.9405  -1.3668
 CGC  H11  H  HOH1   0   0.455   2.1622   4.5378   0.1614
 CGC  H12  H  HOH1   0   0.460  -3.4575  -0.5615   3.2222
 CGC  H13  H  HCH1   0   0.228  -3.3665  -2.3590   1.8801
 CGC  H14  H  HCH1   0   0.225  -1.7796  -2.3970   0.0662
 CGC  H15  H  HOH1   0   0.456  -0.8100  -3.1561   1.9078
 CGC  H16  H  HCH1   0   0.233  -0.7654   0.3074   1.0506
 CGC  H17  H  HCH1   0   0.188  -2.2315  -0.5336  -1.4768
 CGC  H18  H  HOH1   0   0.435  -2.4137   1.8393  -1.4872
 CGC  H19  H  HCH1   0   0.227  -3.2124   1.1327   0.8783

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
 CGC  O51  C51  single  1.403  0.020  1.403
 CGC  O2   C2   single  1.405  0.020  1.405
 CGC  C61  O61  single  1.391  0.020  1.391
 CGC  C61  C51  single  1.532  0.020  1.532
 CGC  C61  O21  single  1.401  0.020  1.401
 CGC  O3   C3   single  1.409  0.020  1.409
 CGC  C51  C41  single  1.524  0.020  1.524
 CGC  O21  C21  single  1.412  0.020  1.412
 CGC  C3   C2   single  1.521  0.020  1.521
 CGC  C3   C4   single  1.524  0.020  1.524
 CGC  C2   C1   single  1.528  0.020  1.528
 CGC  C41  O1   single  1.418  0.020  1.418
 CGC  C41  C31  single  1.521  0.020  1.521
 CGC  C1   O1   single  1.379  0.020  1.379
 CGC  C1   O5   single  1.403  0.020  1.403
 CGC  C21  C31  single  1.540  0.020  1.540
 CGC  C21  C11  single  1.542  0.020  1.542
 CGC  O4   C4   single  1.406  0.020  1.406
 CGC  O1A  C11  deloc   1.233  0.020  1.233
 CGC  C4   C5   single  1.530  0.020  1.530
 CGC  C31  O31  single  1.398  0.020  1.398
 CGC  C11  O1B  deloc   1.261  0.020  1.261
 CGC  C5   O5   single  1.411  0.020  1.411
 CGC  C5   C6   single  1.514  0.020  1.514
 CGC  C6   O6   single  1.407  0.020  1.407
 CGC  C1   H1   single  0.970  0.020  1.090
 CGC  C2   H2   single  0.970  0.020  1.090
 CGC  C3   H3   single  0.970  0.020  1.090
 CGC  O2   H4   single  0.850  0.020  0.980
 CGC  C5   H5   single  0.970  0.020  1.090
 CGC  C4   H6   single  0.970  0.020  1.090
 CGC  O4   H7   single  0.850  0.020  0.980
 CGC  O3   H8   single  0.850  0.020  0.980
 CGC  C6   H9   single  0.970  0.020  1.090
 CGC  C6   H10  single  0.970  0.020  1.090
 CGC  O6   H11  single  0.850  0.020  0.980
 CGC  O61  H12  single  0.850  0.020  0.980
 CGC  C61  H13  single  0.970  0.020  1.090
 CGC  C51  H14  single  0.970  0.020  1.090
 CGC  O51  H15  single  0.850  0.020  0.980
 CGC  C41  H16  single  0.970  0.020  1.090
 CGC  C31  H17  single  0.970  0.020  1.090
 CGC  O31  H18  single  0.850  0.020  0.980
 CGC  C21  H19  single  0.970  0.020  1.090

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
 CGC  H1   C1   O5   109.66  3.000
 CGC  H1   C1   C2   109.41  3.000
 CGC  O5   C1   C2   109.88  3.000
 CGC  H1   C1   O1   111.61  3.000
 CGC  O5   C1   O1   108.47  3.000
 CGC  C2   C1   O1   107.78  3.000
 CGC  C41  O1   C1   117.76  3.000
 CGC  H2   C2   O2   111.44  3.000
 CGC  H2   C2   C3   108.98  3.000
 CGC  O2   C2   C3   107.61  3.000
 CGC  H2   C2   C1   107.74  3.000
 CGC  C3   C2   C1   109.10  3.000
 CGC  O2   C2   C1   111.93  3.000
 CGC  H3   C3   O3   110.69  3.000
 CGC  H3   C3   C4   107.65  3.000
 CGC  O3   C3   C4   107.35  3.000
 CGC  H3   C3   C2   108.00  3.000
 CGC  C4   C3   C2   110.70  3.000
 CGC  O3   C3   C2   112.36  3.000
 CGC  H4   O2   C2   108.39  3.000
 CGC  C5   O5   C1   113.17  3.000
 CGC  H5   C5   C6   108.93  3.000
 CGC  H5   C5   C4   108.27  3.000
 CGC  C6   C5   C4   111.89  3.000
 CGC  H5   C5   O5   110.19  3.000
 CGC  C6   C5   O5   108.08  3.000
 CGC  C4   C5   O5   109.48  3.000
 CGC  H6   C4   O4   110.99  3.000
 CGC  H6   C4   C5   108.25  3.000
 CGC  O4   C4   C5   108.37  3.000
 CGC  H6   C4   C3   108.52  3.000
 CGC  C5   C4   C3   109.43  3.000
 CGC  O4   C4   C3   111.23  3.000
 CGC  H7   O4   C4   108.07  3.000
 CGC  H8   O3   C3   108.74  3.000
 CGC  H10  C6   H9   107.06  3.000
 CGC  H10  C6   O6   111.86  3.000
 CGC  H9   C6   O6   111.62  3.000
 CGC  H10  C6   C5   108.81  3.000
 CGC  H9   C6   C5   108.41  3.000
 CGC  O6   C6   C5   108.98  3.000
 CGC  H11  O6   C6   107.84  3.000
 CGC  H12  O61  C61  108.89  3.000
 CGC  H13  C61  O21  104.68  3.000
 CGC  H13  C61  C51  109.50  3.000
 CGC  O21  C61  C51  110.14  3.000
 CGC  H13  C61  O61  111.00  3.000
 CGC  O21  C61  O61  113.02  3.000
 CGC  C51  C61  O61  108.44  3.000
 CGC  H14  C51  C41  107.70  3.000
 CGC  H14  C51  O51  110.84  3.000
 CGC  C41  C51  O51  108.91  3.000
 CGC  H14  C51  C61  106.68  3.000
 CGC  C41  C51  C61  110.40  3.000
 CGC  O51  C51  C61  112.21  3.000
 CGC  H15  O51  C51  108.71  3.000
 CGC  H16  C41  C31  108.94  3.000
 CGC  H16  C41  C51  110.08  3.000
 CGC  C31  C41  C51  109.36  3.000
 CGC  H16  C41  O1   110.38  3.000
 CGC  C31  C41  O1   108.85  3.000
 CGC  C51  C41  O1   109.21  3.000
 CGC  H17  C31  C21  107.62  3.000
 CGC  H17  C31  O31  111.37  3.000
 CGC  C21  C31  O31  110.90  3.000
 CGC  H17  C31  C41  107.35  3.000
 CGC  O31  C31  C41  109.76  3.000
 CGC  C21  C31  C41  109.74  3.000
 CGC  H18  O31  C31  102.76  3.000
 CGC  H19  C21  C11  106.82  3.000
 CGC  H19  C21  O21  110.64  3.000
 CGC  C11  C21  O21  109.30  3.000
 CGC  H19  C21  C31  107.50  3.000
 CGC  C11  C21  C31  111.42  3.000
 CGC  O21  C21  C31  111.07  3.000
 CGC  C21  O21  C61  114.60  3.000
 CGC  O1B  C11  O1A  126.56  3.000
 CGC  O1B  C11  C21  114.45  3.000
 CGC  O1A  C11  C21  118.98  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
 CGC  chir_01  C1   C2   O1   O5   positiv
 CGC  chir_02  C2   O2   C1   C3   negativ
 CGC  chir_03  C3   O3   C2   C4   positiv
 CGC  chir_04  C5   O5   C4   C6   negativ
 CGC  chir_05  C4   O4   C5   C3   positiv
 CGC  chir_06  C61  O61  O21  C51  negativ
 CGC  chir_07  C51  O51  C61  C41  negativ
 CGC  chir_08  C41  O1   C31  C51  negativ
 CGC  chir_09  C31  O31  C41  C21  negativ
 CGC  chir_10  C21  O21  C31  C11  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
 CGC  plan-1  C21  0.020
 CGC  plan-1  C11  0.020
 CGC  plan-1  O1A  0.020
 CGC  plan-1  O1B  0.020

