# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 12:43:45 2021
#   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  44  24  .  2021-08-07  2022-11-17
;
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   0.288  39.9827  -29.0163  26.7700
 CGC  O1   O  O2    0  -0.505  39.1823  -30.1383  26.8133
 CGC  C2   C  CH1   0  -0.013  39.2651  -27.9269  25.9705
 CGC  C3   C  CH1   0   0.012  40.0829  -26.6460  26.0157
 CGC  O2   O  OH1   0  -0.676  39.1076  -28.3620  24.6331
 CGC  O5   O  O2    0  -0.488  40.2001  -28.5928  28.0868
 CGC  C5   C  CH1   0  -0.017  41.0515  -27.4660  28.1681
 CGC  C4   C  CH1   0   0.002  40.3851  -26.2781  27.4659
 CGC  O4   O  OH1   0  -0.675  41.2295  -25.1492  27.4467
 CGC  O3   O  OH1   0  -0.669  39.3608  -25.6371  25.3593
 CGC  C6   C  CH2   0  -0.193  41.3811  -27.2131  29.6224
 CGC  O6   O  OH1   0  -0.671  40.2212  -26.8156  30.3130
 CGC  O61  O  OH1   0  -0.660  41.3731  -33.2759  24.9774
 CGC  C61  C  CH1   0   0.225  39.9886  -33.2515  24.9116
 CGC  C51  C  CH1   0   0.012  39.5115  -31.8237  25.1462
 CGC  O51  O  OH1   0  -0.692  40.1339  -30.9916  24.2088
 CGC  C41  C  CH1   0  -0.020  39.7909  -31.3966  26.5870
 CGC  C31  C  CH1   0   0.000  39.2040  -32.3918  27.5793
 CGC  O31  O  OH1   0  -0.652  39.6235  -32.0195  28.8599
 CGC  C21  C  CH1   0  -0.068  39.6888  -33.8119  27.1940
 CGC  O21  O  O2    0  -0.499  39.3864  -34.1054  25.8552
 CGC  C11  C  C     0   0.495  38.9945  -34.8745  28.0211
 CGC  O1A  O  O     0  -0.422  38.1393  -35.6097  27.6057
 CGC  O1B  O  OH1   0  -0.589  39.4364  -34.8814  29.2708
 CGC  H1   H  HCH1  0   0.197  40.9526  -29.2334  26.2867
 CGC  H2   H  HCH1  0   0.249  38.2884  -27.7447  26.4366
 CGC  H3   H  HCH1  0   0.208  41.0446  -26.8351  25.5080
 CGC  H4   H  HOH1  0   0.474  38.1722  -28.3722  24.4129
 CGC  H5   H  HCH1  0   0.226  42.0081  -27.6780  27.6624
 CGC  H6   H  HCH1  0   0.229  39.4355  -26.0519  27.9675
 CGC  H7   H  HOH1  0   0.461  41.0872  -24.6392  28.2490
 CGC  H8   H  HOH1  0   0.450  39.8785  -24.8263  25.4057
 CGC  H9   H  HCH2  0   0.221  41.8147  -28.1292  30.0435
 CGC  H10  H  HCH2  0   0.210  42.1667  -26.4498  29.6621
 CGC  H11  H  HOH1  0   0.460  40.4767  -26.5440  31.1988
 CGC  H12  H  HOH1  0   0.465  41.6915  -34.1210  24.6414
 CGC  H13  H  HCH1  0   0.247  39.6250  -33.6141  23.9439
 CGC  H14  H  HCH1  0   0.223  38.4194  -31.8331  25.0111
 CGC  H15  H  HOH1  0   0.455  39.7336  -30.1074  24.2589
 CGC  H16  H  HCH1  0   0.245  40.8748  -31.3345  26.7524
 CGC  H17  H  HCH1  0   0.240  38.1086  -32.3680  27.4858
 CGC  H18  H  HOH1  0   0.459  39.0013  -32.3555  29.5106
 CGC  H19  H  HCH1  0   0.267  40.7676  -33.8712  27.3917
 CGC  H20  H  HOH1  0   0.488  38.9562  -35.5441  29.7906

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  1.399  0.020  1.399
 CGC  O2   C2   single  1.415  0.020  1.415
 CGC  C61  O61  single  1.386  0.020  1.386
 CGC  C61  C51  single  1.524  0.020  1.524
 CGC  C61  O21  single  1.408  0.020  1.408
 CGC  O3   C3   single  1.404  0.020  1.404
 CGC  C51  C41  single  1.529  0.020  1.529
 CGC  O21  C21  single  1.403  0.020  1.403
 CGC  C3   C2   single  1.520  0.020  1.520
 CGC  C3   C4   single  1.526  0.020  1.526
 CGC  C2   C1   single  1.530  0.020  1.530
 CGC  C41  O1   single  1.416  0.020  1.416
 CGC  C41  C31  single  1.523  0.020  1.523
 CGC  C1   O1   single  1.379  0.020  1.379
 CGC  C1   O5   single  1.400  0.020  1.400
 CGC  C21  C31  single  1.549  0.020  1.549
 CGC  C21  C11  single  1.515  0.020  1.515
 CGC  O4   C4   single  1.410  0.020  1.410
 CGC  O1A  C11  double  1.202  0.020  1.202
 CGC  C4   C5   single  1.532  0.020  1.532
 CGC  C31  O31  single  1.398  0.020  1.398
 CGC  C11  O1B  single  1.326  0.020  1.326
 CGC  C5   O5   single  1.415  0.020  1.415
 CGC  C5   C6   single  1.512  0.020  1.512
 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
 CGC  O1B  H20  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
 CGC  H1   C1   O5   109.54  3.000
 CGC  H1   C1   C2   108.84  3.000
 CGC  O5   C1   C2   110.42  3.000
 CGC  H1   C1   O1   111.31  3.000
 CGC  O5   C1   O1   107.86  3.000
 CGC  C2   C1   O1   108.87  3.000
 CGC  C41  O1   C1   117.94  3.000
 CGC  H2   C2   O2   110.69  3.000
 CGC  H2   C2   C3   109.04  3.000
 CGC  O2   C2   C3   110.30  3.000
 CGC  H2   C2   C1   108.28  3.000
 CGC  C3   C2   C1   109.40  3.000
 CGC  O2   C2   C1   109.10  3.000
 CGC  H3   C3   O3   110.87  3.000
 CGC  H3   C3   C4   107.81  3.000
 CGC  O3   C3   C4   111.90  3.000
 CGC  H3   C3   C2   108.09  3.000
 CGC  C4   C3   C2   109.74  3.000
 CGC  O3   C3   C2   108.36  3.000
 CGC  H4   O2   C2   109.16  3.000
 CGC  C5   O5   C1   112.85  3.000
 CGC  H5   C5   C6   106.50  3.000
 CGC  H5   C5   C4   108.43  3.000
 CGC  C6   C5   C4   113.94  3.000
 CGC  H5   C5   O5   110.04  3.000
 CGC  C6   C5   O5   108.64  3.000
 CGC  C4   C5   O5   109.23  3.000
 CGC  H6   C4   O4   111.06  3.000
 CGC  H6   C4   C5   109.07  3.000
 CGC  O4   C4   C5   111.50  3.000
 CGC  H6   C4   C3   108.22  3.000
 CGC  C5   C4   C3   109.55  3.000
 CGC  O4   C4   C3   107.37  3.000
 CGC  H7   O4   C4   108.95  3.000
 CGC  H8   O3   C3   107.82  3.000
 CGC  H10  C6   H9   106.51  3.000
 CGC  H10  C6   O6   112.11  3.000
 CGC  H9   C6   O6   111.91  3.000
 CGC  H10  C6   C5   107.91  3.000
 CGC  H9   C6   C5   108.39  3.000
 CGC  O6   C6   C5   109.85  3.000
 CGC  H11  O6   C6   108.24  3.000
 CGC  H12  O61  C61  109.20  3.000
 CGC  H13  C61  O21  104.44  3.000
 CGC  H13  C61  C51  110.01  3.000
 CGC  O21  C61  C51  109.34  3.000
 CGC  H13  C61  O61  111.57  3.000
 CGC  O21  C61  O61  112.63  3.000
 CGC  C51  C61  O61  108.78  3.000
 CGC  H14  C51  C41  107.43  3.000
 CGC  H14  C51  O51  111.36  3.000
 CGC  C41  C51  O51  112.58  3.000
 CGC  H14  C51  C61  106.49  3.000
 CGC  C41  C51  C61  110.47  3.000
 CGC  O51  C51  C61  108.35  3.000
 CGC  H15  O51  C51  108.86  3.000
 CGC  H16  C41  C31  108.61  3.000
 CGC  H16  C41  C51  109.76  3.000
 CGC  C31  C41  C51  111.17  3.000
 CGC  H16  C41  O1   110.49  3.000
 CGC  C31  C41  O1   108.12  3.000
 CGC  C51  C41  O1   108.68  3.000
 CGC  H17  C31  C21  108.08  3.000
 CGC  H17  C31  O31  111.78  3.000
 CGC  C21  C31  O31  112.21  3.000
 CGC  H17  C31  C41  108.32  3.000
 CGC  O31  C31  C41  107.88  3.000
 CGC  C21  C31  C41  108.44  3.000
 CGC  H18  O31  C31  109.44  3.000
 CGC  H19  C21  C11  108.30  3.000
 CGC  H19  C21  O21  111.84  3.000
 CGC  C11  C21  O21  105.98  3.000
 CGC  H19  C21  C31  108.18  3.000
 CGC  C11  C21  C31  111.33  3.000
 CGC  O21  C21  C31  111.19  3.000
 CGC  C21  O21  C61  114.86  3.000
 CGC  O1B  C11  O1A  124.05  3.000
 CGC  O1B  C11  C21  111.44  3.000
 CGC  O1A  C11  C21  124.50  3.000
 CGC  H20  O1B  C11  110.11  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
 CGC  CONST_01  H20  O1B  C11  C21  180.00  0.0  0

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
 CGC  plan-1  H20  0.020

