# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:22:09 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: prop-2-en-1-yl beta-D-galactofuranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H]1O[C@@H](OCC=C)[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
 3S6  3S6  'prop-2-en-1-yl beta-D-galactofuranoside'  D-saccharide  31  15  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3S6
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
 3S6  CAA  C  C2    0  -0.519   5.1579   1.1974   0.1454
 3S6  CAF  C  C1    0  -0.208   3.9222   1.0857   0.6156
 3S6  CAH  C  CH2   0  -0.201   2.7102   1.0013  -0.2514
 3S6  OAI  O  O2    0  -0.498   2.0081  -0.1866   0.0742
 3S6  CAN  C  CH1   0   0.257   0.9375  -0.4672  -0.7661
 3S6  OAJ  O  O2    0  -0.513  -0.0964   0.4687  -0.6550
 3S6  CAL  C  CH1   0  -0.024   0.3079  -1.7826  -0.3122
 3S6  OAD  O  OH1   0  -0.668  -0.4889  -2.3316  -1.3322
 3S6  CAM  C  CH1   0  -0.011  -0.6256  -1.3226   0.8167
 3S6  OAE  O  OH1   0  -0.667  -0.0352  -1.3871   2.0898
 3S6  CAO  C  CH1   0  -0.003  -0.8978   0.1567   0.4809
 3S6  CAK  C  CH1   0  -0.032  -2.3512   0.4779   0.1598
 3S6  OAC  O  OH1   0  -0.663  -2.8767  -0.3389  -0.8577
 3S6  CAG  C  CH2   0  -0.152  -2.5302   1.9587  -0.1430
 3S6  OAB  O  OH1   0  -0.672  -3.9092   2.2301  -0.2353
 3S6  H1   H  H     0   0.244   6.0108   1.2857   0.8054
 3S6  H2   H  H     0   0.241   5.3622   1.2096  -0.9190
 3S6  H4   H  H     0   0.253   3.7501   1.0770   1.6879
 3S6  H6   H  HCH2  0   0.224   2.0755   1.8800  -0.0860
 3S6  H7   H  HCH2  0   0.217   2.9981   1.0033  -1.3109
 3S6  H8   H  HCH1  0   0.236   1.2588  -0.4686  -1.8178
 3S6  H9   H  HCH1  0   0.240   1.0641  -2.4920   0.0448
 3S6  H10  H  HOH1  0   0.457   0.0830  -2.5961  -2.0599
 3S6  H11  H  HCH1  0   0.242  -1.5479  -1.9140   0.7809
 3S6  H12  H  HOH1  0   0.454   0.0323  -2.3127   2.3433
 3S6  H13  H  HCH1  0   0.242  -0.5923   0.7694   1.3385
 3S6  H14  H  HCH1  0   0.239  -2.9257   0.2491   1.0649
 3S6  H15  H  HOH1  0   0.438  -2.2466  -0.3663  -1.5862
 3S6  H16  H  HCH2  0   0.194  -2.0584   2.5394   0.6615
 3S6  H17  H  HCH2  0   0.199  -2.0055   2.2143  -1.0729
 3S6  H18  H  HOH1  0   0.454  -4.0162   3.1615  -0.4472

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
 3S6  CAA  CAF  double  1.327  0.020  1.327
 3S6  CAH  CAF  single  1.493  0.020  1.493
 3S6  CAH  OAI  single  1.418  0.020  1.418
 3S6  OAB  CAG  single  1.408  0.020  1.408
 3S6  CAG  CAK  single  1.522  0.020  1.522
 3S6  OAJ  CAN  single  1.399  0.020  1.399
 3S6  OAJ  CAO  single  1.425  0.020  1.425
 3S6  OAI  CAN  single  1.390  0.020  1.390
 3S6  OAC  CAK  single  1.407  0.020  1.407
 3S6  CAN  CAL  single  1.527  0.020  1.527
 3S6  CAK  CAO  single  1.523  0.020  1.523
 3S6  CAO  CAM  single  1.541  0.020  1.541
 3S6  CAL  CAM  single  1.535  0.020  1.535
 3S6  CAL  OAD  single  1.406  0.020  1.406
 3S6  CAM  OAE  single  1.405  0.020  1.405
 3S6  CAA  H1   single  0.930  0.020  1.080
 3S6  CAA  H2   single  0.930  0.020  1.080
 3S6  CAF  H4   single  0.930  0.020  1.080
 3S6  CAH  H6   single  0.970  0.020  1.090
 3S6  CAH  H7   single  0.970  0.020  1.090
 3S6  CAN  H8   single  0.970  0.020  1.090
 3S6  CAL  H9   single  0.970  0.020  1.090
 3S6  OAD  H10  single  0.850  0.020  0.980
 3S6  CAM  H11  single  0.970  0.020  1.090
 3S6  OAE  H12  single  0.850  0.020  0.980
 3S6  CAO  H13  single  0.970  0.020  1.090
 3S6  CAK  H14  single  0.970  0.020  1.090
 3S6  OAC  H15  single  0.850  0.020  0.980
 3S6  CAG  H16  single  0.970  0.020  1.090
 3S6  CAG  H17  single  0.970  0.020  1.090
 3S6  OAB  H18  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
 3S6  H2   CAA  H1   116.72  3.000
 3S6  H2   CAA  CAF  121.63  3.000
 3S6  H1   CAA  CAF  121.65  3.000
 3S6  H4   CAF  CAH  116.38  3.000
 3S6  H4   CAF  CAA  119.88  3.000
 3S6  CAH  CAF  CAA  123.73  3.000
 3S6  H7   CAH  H6   107.21  3.000
 3S6  H7   CAH  OAI  110.67  3.000
 3S6  H6   CAH  OAI  110.50  3.000
 3S6  H7   CAH  CAF  110.33  3.000
 3S6  H6   CAH  CAF  109.70  3.000
 3S6  OAI  CAH  CAF  108.43  3.000
 3S6  CAN  OAI  CAH  114.32  3.000
 3S6  H8   CAN  CAL  113.80  3.000
 3S6  H8   CAN  OAJ  107.02  3.000
 3S6  CAL  CAN  OAJ  104.35  3.000
 3S6  H8   CAN  OAI  110.70  3.000
 3S6  CAL  CAN  OAI  108.16  3.000
 3S6  OAJ  CAN  OAI  112.72  3.000
 3S6  CAO  OAJ  CAN  109.42  3.000
 3S6  H9   CAL  CAM  111.94  3.000
 3S6  H9   CAL  OAD  111.99  3.000
 3S6  CAM  CAL  OAD  107.81  3.000
 3S6  H9   CAL  CAN  111.69  3.000
 3S6  OAD  CAL  CAN  110.75  3.000
 3S6  CAM  CAL  CAN  102.19  3.000
 3S6  H10  OAD  CAL  108.61  3.000
 3S6  H11  CAM  CAO  111.23  3.000
 3S6  H11  CAM  OAE  111.00  3.000
 3S6  CAO  CAM  OAE  108.40  3.000
 3S6  H11  CAM  CAL  109.02  3.000
 3S6  OAE  CAM  CAL  113.39  3.000
 3S6  CAO  CAM  CAL  103.57  3.000
 3S6  H12  OAE  CAM  108.20  3.000
 3S6  H13  CAO  CAK  108.23  3.000
 3S6  H13  CAO  CAM  108.45  3.000
 3S6  CAK  CAO  CAM  114.64  3.000
 3S6  H13  CAO  OAJ  110.13  3.000
 3S6  CAM  CAO  OAJ  106.53  3.000
 3S6  CAK  CAO  OAJ  108.82  3.000
 3S6  H14  CAK  CAG  107.80  3.000
 3S6  H14  CAK  OAC  106.27  3.000
 3S6  CAG  CAK  OAC  112.16  3.000
 3S6  H14  CAK  CAO  106.38  3.000
 3S6  OAC  CAK  CAO  112.75  3.000
 3S6  CAG  CAK  CAO  111.07  3.000
 3S6  H15  OAC  CAK  108.61  3.000
 3S6  H17  CAG  H16  106.97  3.000
 3S6  H17  CAG  OAB  111.56  3.000
 3S6  H16  CAG  OAB  111.51  3.000
 3S6  H17  CAG  CAK  109.80  3.000
 3S6  H16  CAG  CAK  108.55  3.000
 3S6  OAB  CAG  CAK  108.40  3.000
 3S6  H18  OAB  CAG  108.07  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
 3S6  Var_01  H6   CAH  OAI  CAN   66.74  30.0  1
 3S6  Var_02  OAI  CAH  CAF  CAA  123.68  30.0  1
 3S6  Var_03  H1   CAA  CAF  CAH  178.15   0.0  2

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
 3S6  chir_01  CAN  OAJ  OAI  CAL  negativ
 3S6  chir_02  CAL  OAD  CAN  CAM  negativ
 3S6  chir_03  CAM  OAE  CAL  CAO  positiv
 3S6  chir_04  CAO  OAJ  CAK  CAM  negativ
 3S6  chir_05  CAK  OAC  CAO  CAG  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
 3S6  plan-1  CAA  0.020
 3S6  plan-1  CAF  0.020
 3S6  plan-1  CAH  0.020
 3S6  plan-1  H1   0.020
 3S6  plan-1  H2   0.020
 3S6  plan-1  H4   0.020

