# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:53:32 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CO[C@@H]2C[C@@H](C[C@H]12)OC(O)=O
#
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
 030  030  '(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate'  ligand  24  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_030
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
 030  C21   C  C      0   0.544  -3.3012   0.1306   0.0712
 030  O22   O  O      0  -0.621  -3.2998  -0.3733   1.2007
 030  O23   O  O2     0  -0.528  -2.0813   0.5264  -0.4658
 030  C24   C  CH1    0   0.084  -0.9151   0.3530   0.3009
 030  C25   C  CH2    0  -0.512  -0.3774  -1.0840   0.3404
 030  C26   C  CH1    0   0.069   1.1168  -0.9277   0.6147
 030  O27   O  O2     0  -0.500   1.9066  -1.6403  -0.3248
 030  C28   C  CH2    0  -0.205   3.1321  -0.9534  -0.4110
 030  C29   C  CH1    0   0.041   2.7696   0.5410  -0.4086
 030  C30   C  CH1    0  -0.335   1.4624   0.5634   0.3898
 030  C31   C  CH2    0  -0.458   0.2368   1.1396  -0.3141
 030  O41   O  OH1    0  -0.673   3.7460   1.3553   0.1948
 030  H24   H  HCH1   0   0.204  -1.0737   0.7038   1.3275
 030  H25   H  HCH2   0   0.245  -0.8896  -1.7036   1.0746
 030  H25A  H  HCH2   0   0.231  -0.5232  -1.5424  -0.6418
 030  H26   H  HCH1   0   0.221   1.3840  -1.2419   1.6320
 030  H28   H  HCH2   0   0.198   3.7797  -1.1625   0.4539
 030  H28A  H  HCH2   0   0.233   3.6517  -1.2783  -1.3143
 030  H29   H  HCH1   0   0.213   2.5792   0.8703  -1.4383
 030  H30   H  HCH1   0   0.258   1.6232   1.0672   1.3463
 030  H31   H  HCH2   0   0.224   0.2869   0.9372  -1.3894
 030  H31A  H  HCH2   0   0.242   0.1366   2.2184  -0.1834
 030  HO41  H  HOH1   0   0.452   4.5209   1.3705  -0.3749
 030  OXT   O  OC    -1  -0.627  -4.2481   0.3531  -0.6923

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
 030  C21  O22   deloc   1.237  0.020  1.237
 030  C21  O23   deloc   1.390  0.020  1.390
 030  O23  C24   single  1.406  0.020  1.406
 030  C24  C25   single  1.535  0.020  1.535
 030  C24  C31   single  1.524  0.020  1.524
 030  C25  C26   single  1.527  0.020  1.527
 030  C26  O27   single  1.419  0.020  1.419
 030  C26  C30   single  1.547  0.020  1.547
 030  O27  C28   single  1.407  0.020  1.407
 030  C28  C29   single  1.538  0.020  1.538
 030  C29  C30   single  1.532  0.020  1.532
 030  C29  O41   single  1.407  0.020  1.407
 030  C30  C31   single  1.526  0.020  1.526
 030  C24  H24   single  0.970  0.020  1.090
 030  C25  H25   single  0.970  0.020  1.090
 030  C25  H25A  single  0.970  0.020  1.090
 030  C26  H26   single  0.970  0.020  1.090
 030  C28  H28   single  0.970  0.020  1.090
 030  C28  H28A  single  0.970  0.020  1.090
 030  C29  H29   single  0.970  0.020  1.090
 030  C30  H30   single  0.970  0.020  1.090
 030  C31  H31   single  0.970  0.020  1.090
 030  C31  H31A  single  0.970  0.020  1.090
 030  O41  HO41  single  0.850  0.020  0.980
 030  C21  OXT   deloc   1.237  0.020  1.237

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
 030  OXT   C21  O23  112.47  3.000
 030  OXT   C21  O22  129.65  3.000
 030  O23   C21  O22  117.88  3.000
 030  C24   O23  C21  118.81  3.000
 030  H24   C24  C31  108.78  3.000
 030  H24   C24  C25  109.04  3.000
 030  C31   C24  C25  103.23  3.000
 030  H24   C24  O23  110.55  3.000
 030  C31   C24  O23  110.06  3.000
 030  C25   C24  O23  114.84  3.000
 030  H25A  C25  H25  107.73  3.000
 030  H25A  C25  C26  109.55  3.000
 030  H25   C25  C26  113.42  3.000
 030  H25A  C25  C24  108.82  3.000
 030  H25   C25  C24  112.67  3.000
 030  C26   C25  C24  104.57  3.000
 030  H26   C26  C30  110.87  3.000
 030  H26   C26  O27  109.53  3.000
 030  C30   C26  O27  105.28  3.000
 030  H26   C26  C25  112.04  3.000
 030  C30   C26  C25  106.92  3.000
 030  O27   C26  C25  111.97  3.000
 030  C28   O27  C26  106.26  3.000
 030  H28A  C28  H28  108.29  3.000
 030  H28A  C28  C29  113.75  3.000
 030  H28   C28  C29  108.79  3.000
 030  H28A  C28  O27  108.66  3.000
 030  H28   C28  O27  111.80  3.000
 030  C29   C28  O27  105.60  3.000
 030  H29   C29  O41  110.42  3.000
 030  H29   C29  C30  109.67  3.000
 030  O41   C29  C30  111.11  3.000
 030  H29   C29  C28  109.32  3.000
 030  O41   C29  C28  113.54  3.000
 030  C30   C29  C28  102.48  3.000
 030  H30   C30  C31  110.35  3.000
 030  H30   C30  C29  109.71  3.000
 030  C31   C30  C29  116.76  3.000
 030  H30   C30  C26  110.49  3.000
 030  C31   C30  C26  104.57  3.000
 030  C29   C30  C26  104.61  3.000
 030  H31A  C31  H31  107.72  3.000
 030  H31A  C31  C30  113.06  3.000
 030  H31   C31  C30  110.26  3.000
 030  H31A  C31  C24  113.11  3.000
 030  H31   C31  C24  109.59  3.000
 030  C30   C31  C24  103.05  3.000
 030  HO41  O41  C29  108.31  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
 030  CONST_01  C24  O23  C21  O22    0.00   0.0  0
 030  CONST_02  OXT  C21  O23  C24  180.00   0.0  0
 030  Var_01    C29  C28  O27  C26  -41.21  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
 030  chir_01  C24  O23  C25  C31  negativ
 030  chir_02  C26  O27  C30  C25  negativ
 030  chir_03  C29  O41  C28  C30  negativ
 030  chir_04  C30  C31  C29  C26  positiv

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
 030  plan-1  C21  0.020
 030  plan-1  O22  0.020
 030  plan-1  O23  0.020
 030  plan-1  C24  0.020
 030  plan-1  OXT  0.020

