# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:39:49 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 1,4,7,10,13,16-hexaoxacyclooctadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1COCCOCCOCCOCCOCCO1
#
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
 O4B  O4B  1,4,7,10,13,16-hexaoxacyclooctadecane  ligand  42  18  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O4B
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
 O4B  CAA   C  CH2   0  -0.169  -2.6253   2.5352   0.3260
 O4B  OAM   O  O2    0  -0.485  -2.5639   1.2224  -0.1703
 O4B  CAC   C  CH2   0  -0.168  -3.5953   0.4045   0.3195
 O4B  CAD   C  CH2   0  -0.168  -3.4700  -0.9801  -0.2625
 O4B  OAO   O  O2    0  -0.485  -2.2863  -1.5827   0.1936
 O4B  CAG   C  CH2   0  -0.169  -2.1235  -2.8934  -0.2851
 O4B  CAH   C  CH2   0  -0.170  -0.8444  -3.4767   0.2576
 O4B  OAQ   O  O2    0  -0.485   0.2570  -2.7765  -0.2622
 O4B  CAK   C  CH2   0  -0.169   1.4841  -3.2693   0.2116
 O4B  CAL   C  CH2   0  -0.169   2.6172  -2.4540  -0.3556
 O4B  OAR   O  O2    0  -0.485   2.5554  -1.1439   0.1476
 O4B  CAJ   C  CH2   0  -0.168   3.5909  -0.3242  -0.3307
 O4B  CAI   C  CH2   0  -0.168   3.4650   1.0550   0.2639
 O4B  OAP   O  O2    0  -0.485   2.2840   1.6626  -0.1926
 O4B  CAF   C  CH2   0  -0.169   2.1152   2.9667   0.3020
 O4B  CAE   C  CH2   0  -0.169   0.8429   3.5564  -0.2495
 O4B  OAN   O  O2    0  -0.485  -0.2639   2.8475   0.2458
 O4B  CAB   C  CH2   0  -0.169  -1.4856   3.3448  -0.2365
 O4B  HAA1  H  HCH2  0   0.206  -3.5658   3.0252   0.0369
 O4B  HAA2  H  HCH2  0   0.205  -2.5861   2.5458   1.4249
 O4B  HAB1  H  HCH2  0   0.205  -1.5151   3.3190  -1.3354
 O4B  HAB2  H  HCH2  0   0.206  -1.6322   4.3930   0.0595
 O4B  HAC1  H  HCH2  0   0.205  -3.5702   0.3524   1.4176
 O4B  HAC2  H  HCH2  0   0.206  -4.5824   0.8008   0.0426
 O4B  HAD1  H  HCH2  0   0.206  -4.3532  -1.5576   0.0451
 O4B  HAD2  H  HCH2  0   0.205  -3.4897  -0.9291  -1.3607
 O4B  HAG1  H  HCH2  0   0.207  -2.9552  -3.5377   0.0336
 O4B  HAG2  H  HCH2  0   0.205  -2.1091  -2.9148  -1.3846
 O4B  HAH1  H  HCH2  0   0.205  -0.8520  -3.4374   1.3565
 O4B  HAH2  H  HCH2  0   0.207  -0.8059  -4.5394  -0.0204
 O4B  HAK1  H  HCH2  0   0.205   1.5203  -3.2444   1.3103
 O4B  HAK2  H  HCH2  0   0.206   1.6327  -4.3166  -0.0867
 O4B  HAL1  H  HCH2  0   0.206   3.5608  -2.9432  -0.0750
 O4B  HAL2  H  HCH2  0   0.205   2.5707  -2.4596  -1.4543
 O4B  HAJ1  H  HCH2  0   0.206   4.5756  -0.7257  -0.0525
 O4B  HAJ2  H  HCH2  0   0.205   3.5709  -0.2620  -1.4283
 O4B  HAI1  H  HCH2  0   0.205   3.4794   0.9934   1.3615
 O4B  HAI2  H  HCH2  0   0.206   4.3499   1.6351  -0.0338
 O4B  HAF1  H  HCH2  0   0.205   2.0873   2.9727   1.4013
 O4B  HAF2  H  HCH2  0   0.206   2.9502   3.6154   0.0016
 O4B  HAE1  H  HCH2  0   0.207   0.7989   4.6151   0.0425
 O4B  HAE2  H  HCH2  0   0.205   0.8666   3.5322  -1.3486

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
 O4B  CAA  OAM   single  1.405  0.020  1.405
 O4B  CAA  CAB   single  1.507  0.020  1.507
 O4B  OAM  CAC   single  1.404  0.020  1.404
 O4B  CAC  CAD   single  1.507  0.020  1.507
 O4B  CAD  OAO   single  1.404  0.020  1.404
 O4B  OAO  CAG   single  1.405  0.020  1.405
 O4B  CAG  CAH   single  1.507  0.020  1.507
 O4B  CAH  OAQ   single  1.405  0.020  1.405
 O4B  OAQ  CAK   single  1.405  0.020  1.405
 O4B  CAK  CAL   single  1.507  0.020  1.507
 O4B  CAL  OAR   single  1.405  0.020  1.405
 O4B  OAR  CAJ   single  1.405  0.020  1.405
 O4B  CAJ  CAI   single  1.507  0.020  1.507
 O4B  CAI  OAP   single  1.404  0.020  1.404
 O4B  OAP  CAF   single  1.405  0.020  1.405
 O4B  CAF  CAE   single  1.507  0.020  1.507
 O4B  CAE  OAN   single  1.405  0.020  1.405
 O4B  OAN  CAB   single  1.404  0.020  1.404
 O4B  CAA  HAA1  single  0.970  0.020  1.090
 O4B  CAA  HAA2  single  0.970  0.020  1.090
 O4B  CAB  HAB1  single  0.970  0.020  1.090
 O4B  CAB  HAB2  single  0.970  0.020  1.090
 O4B  CAC  HAC1  single  0.970  0.020  1.090
 O4B  CAC  HAC2  single  0.970  0.020  1.090
 O4B  CAD  HAD1  single  0.970  0.020  1.090
 O4B  CAD  HAD2  single  0.970  0.020  1.090
 O4B  CAG  HAG1  single  0.970  0.020  1.090
 O4B  CAG  HAG2  single  0.970  0.020  1.090
 O4B  CAH  HAH1  single  0.970  0.020  1.090
 O4B  CAH  HAH2  single  0.970  0.020  1.090
 O4B  CAK  HAK1  single  0.970  0.020  1.090
 O4B  CAK  HAK2  single  0.970  0.020  1.090
 O4B  CAL  HAL1  single  0.970  0.020  1.090
 O4B  CAL  HAL2  single  0.970  0.020  1.090
 O4B  CAJ  HAJ1  single  0.970  0.020  1.090
 O4B  CAJ  HAJ2  single  0.970  0.020  1.090
 O4B  CAI  HAI1  single  0.970  0.020  1.090
 O4B  CAI  HAI2  single  0.970  0.020  1.090
 O4B  CAF  HAF1  single  0.970  0.020  1.090
 O4B  CAF  HAF2  single  0.970  0.020  1.090
 O4B  CAE  HAE1  single  0.970  0.020  1.090
 O4B  CAE  HAE2  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
 O4B  HAA2  CAA  HAA1  106.80  3.000
 O4B  HAA2  CAA  CAB   109.93  3.000
 O4B  HAA1  CAA  CAB   108.03  3.000
 O4B  HAA2  CAA  OAM   111.13  3.000
 O4B  HAA1  CAA  OAM   111.16  3.000
 O4B  CAB   CAA  OAM   109.70  3.000
 O4B  CAC   OAM  CAA   112.89  3.000
 O4B  HAC2  CAC  HAC1  106.80  3.000
 O4B  HAC2  CAC  CAD   107.97  3.000
 O4B  HAC1  CAC  CAD   109.89  3.000
 O4B  HAC2  CAC  OAM   111.20  3.000
 O4B  HAC1  CAC  OAM   111.05  3.000
 O4B  CAD   CAC  OAM   109.83  3.000
 O4B  HAD2  CAD  HAD1  106.83  3.000
 O4B  HAD2  CAD  OAO   111.06  3.000
 O4B  HAD1  CAD  OAO   111.15  3.000
 O4B  HAD2  CAD  CAC   109.98  3.000
 O4B  HAD1  CAD  CAC   107.93  3.000
 O4B  OAO   CAD  CAC   109.81  3.000
 O4B  CAG   OAO  CAD   112.79  3.000
 O4B  HAG2  CAG  HAG1  106.76  3.000
 O4B  HAG2  CAG  CAH   109.96  3.000
 O4B  HAG1  CAG  CAH   108.11  3.000
 O4B  HAG2  CAG  OAO   111.12  3.000
 O4B  HAG1  CAG  OAO   111.12  3.000
 O4B  CAH   CAG  OAO   109.68  3.000
 O4B  HAH2  CAH  HAH1  106.71  3.000
 O4B  HAH2  CAH  OAQ   111.15  3.000
 O4B  HAH1  CAH  OAQ   110.94  3.000
 O4B  HAH2  CAH  CAG   108.24  3.000
 O4B  HAH1  CAH  CAG   109.89  3.000
 O4B  OAQ   CAH  CAG   109.83  3.000
 O4B  CAK   OAQ  CAH   112.66  3.000
 O4B  HAK2  CAK  HAK1  106.76  3.000
 O4B  HAK2  CAK  CAL   108.16  3.000
 O4B  HAK1  CAK  CAL   109.83  3.000
 O4B  HAK2  CAK  OAQ   111.15  3.000
 O4B  HAK1  CAK  OAQ   110.97  3.000
 O4B  CAL   CAK  OAQ   109.88  3.000
 O4B  HAL2  CAL  HAL1  106.80  3.000
 O4B  HAL2  CAL  OAR   111.15  3.000
 O4B  HAL1  CAL  OAR   111.18  3.000
 O4B  HAL2  CAL  CAK   109.97  3.000
 O4B  HAL1  CAL  CAK   107.97  3.000
 O4B  OAR   CAL  CAK   109.67  3.000
 O4B  CAJ   OAR  CAL   112.94  3.000
 O4B  HAJ2  CAJ  HAJ1  106.84  3.000
 O4B  HAJ2  CAJ  CAI   109.91  3.000
 O4B  HAJ1  CAJ  CAI   108.01  3.000
 O4B  HAJ2  CAJ  OAR   111.07  3.000
 O4B  HAJ1  CAJ  OAR   111.17  3.000
 O4B  CAI   CAJ  OAR   109.76  3.000
 O4B  HAI2  CAI  HAI1  106.82  3.000
 O4B  HAI2  CAI  OAP   111.15  3.000
 O4B  HAI1  CAI  OAP   111.09  3.000
 O4B  HAI2  CAI  CAJ   107.98  3.000
 O4B  HAI1  CAI  CAJ   109.96  3.000
 O4B  OAP   CAI  CAJ   109.75  3.000
 O4B  CAF   OAP  CAI   112.84  3.000
 O4B  HAF2  CAF  HAF1  106.81  3.000
 O4B  HAF2  CAF  CAE   108.08  3.000
 O4B  HAF1  CAF  CAE   110.02  3.000
 O4B  HAF2  CAF  OAP   111.12  3.000
 O4B  HAF1  CAF  OAP   111.11  3.000
 O4B  CAE   CAF  OAP   109.62  3.000
 O4B  HAE2  CAE  HAE1  106.71  3.000
 O4B  HAE2  CAE  OAN   111.00  3.000
 O4B  HAE1  CAE  OAN   111.16  3.000
 O4B  HAE2  CAE  CAF   109.82  3.000
 O4B  HAE1  CAE  CAF   108.27  3.000
 O4B  OAN   CAE  CAF   109.80  3.000
 O4B  CAB   OAN  CAE   112.69  3.000
 O4B  HAB2  CAB  HAB1  106.74  3.000
 O4B  HAB2  CAB  OAN   111.17  3.000
 O4B  HAB1  CAB  OAN   110.99  3.000
 O4B  HAB2  CAB  CAA   108.12  3.000
 O4B  HAB1  CAB  CAA   109.88  3.000
 O4B  OAN   CAB  CAA   109.85  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
 O4B  Var_01  CAD  CAC  OAM  CAA   179.58  30.0  1
 O4B  Var_02  OAN  CAB  CAA  OAM   -65.87  30.0  1
 O4B  Var_03  OAO  CAD  CAC  OAM    65.24  30.0  1
 O4B  Var_04  CAB  CAA  OAM  CAC   179.65  30.0  1
 O4B  Var_05  CAH  CAG  OAO  CAD  -179.36  30.0  1
 O4B  Var_06  OAQ  CAH  CAG  OAO   -65.85  30.0  1
 O4B  Var_07  CAL  CAK  OAQ  CAH  -178.57  30.0  1
 O4B  Var_08  OAR  CAL  CAK  OAQ    66.06  30.0  1
 O4B  Var_09  CAI  CAJ  OAR  CAL  -179.38  30.0  1
 O4B  Var_10  OAP  CAI  CAJ  OAR   -65.23  30.0  1
 O4B  Var_11  CAE  CAF  OAP  CAI   179.05  30.0  1
 O4B  Var_12  OAN  CAE  CAF  OAP    65.79  30.0  1

