# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:20:44 2020
#   Inital geometry file: a 99 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
#
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
 SGE  SGE  'None                     '  ligand  40  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SGE
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
 SGE  NAA   N  NR6   0  -0.498   0.2054   1.3210  -0.1148
 SGE  CAB   C  CR66  0  -0.100   2.4177   0.3779   0.3016
 SGE  CAC   C  CR66  0   0.189  -0.3589   0.0277  -0.0050
 SGE  CAD   C  CR66  0   0.079   0.4595  -1.0889   0.0797
 SGE  CAE   C  CR66  0   0.082  -1.7709  -0.0993  -0.0016
 SGE  CAF   C  CR66  0   0.133   1.9170  -0.9100   0.0150
 SGE  CAG   C  C     0  -0.373   1.4272   1.4492   0.6560
 SGE  CAH   C  CR56  0   0.277   3.7752   0.5470   0.2291
 SGE  CAI   C  CR16  0  -0.425  -2.6095   1.0517  -0.0645
 SGE  CAJ   C  CR66  0   0.068  -2.3475  -1.3960   0.0766
 SGE  CAK   C  CR56  0   0.328  -3.9488   0.8463  -0.0752
 SGE  CAL   C  CR56  0   0.316  -4.5196  -0.4385  -0.0148
 SGE  CAM   C  CR16  0  -0.364  -0.1352  -2.3641   0.2008
 SGE  CAN   C  CR16  0  -0.413  -3.7620  -1.5592   0.0669
 SGE  CAO   C  CR16  0  -0.360   2.7881  -1.9382  -0.3345
 SGE  CAP   C  CR56  0   0.293   4.6354  -0.4863  -0.1063
 SGE  OAQ   O  O     0  -0.486   4.4942   1.6797   0.4386
 SGE  OAR   O  O     0  -0.483  -4.9406   1.7630  -0.1096
 SGE  OAS   O  O     0  -0.482  -5.8644  -0.3226  -0.0202
 SGE  OAT   O  O     0  -0.486   5.9093  -0.0237  -0.1168
 SGE  CAU   C  CH2   0   0.068   5.8571   1.2778   0.4521
 SGE  CAV   C  CH2   0   0.069  -6.1623   1.0500  -0.2339
 SGE  CAW   C  CR16  0  -0.323  -1.4930  -2.5143   0.1866
 SGE  CAX   C  CR16  0  -0.340   4.1712  -1.7450  -0.3980
 SGE  CAY   C  CH3   0  -0.541   0.3398   1.7714  -1.4948
 SGE  HAG   H  H     0   0.259   1.8383   2.4459   0.4911
 SGE  HAGA  H  H     0   0.269   1.1774   1.3818   1.7204
 SGE  HAI   H  HCR6  0   0.271  -2.1826   2.0447  -0.0856
 SGE  HAM   H  HCR6  0   0.249   0.4908  -3.2406   0.3071
 SGE  HAN   H  HCR6  0   0.271  -4.2009  -2.5465   0.1309
 SGE  HAO   H  HCR6  0   0.252   2.4010  -2.9165  -0.5856
 SGE  HAU   H  HCH2  0   0.247   6.4524   1.9667  -0.1459
 SGE  HAUA  H  HCH2  0   0.233   6.2250   1.2467   1.4839
 SGE  HAV   H  HCH2  0   0.248  -6.8695   1.3953   0.5207
 SGE  HAVA  H  HCH2  0   0.240  -6.5737   1.1888  -1.2381
 SGE  HAW   H  HCR6  0   0.253  -1.9279  -3.5024   0.2748
 SGE  HAX   H  HCR6  0   0.273   4.8369  -2.5513  -0.6743
 SGE  HAY   H  HCH3  0   0.248  -0.6264   1.7260  -1.9966
 SGE  HAYA  H  HCH3  0   0.239   0.6700   2.8104  -1.5050
 SGE  HAYB  H  HCH3  0   0.220   1.0520   1.1774  -2.0810

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
 SGE  NAA  CAC   single    1.415  0.020  1.415
 SGE  NAA  CAG   single    1.450  0.020  1.450
 SGE  NAA  CAY   single    1.458  0.020  1.458
 SGE  CAB  CAF   aromatic  1.411  0.020  1.411
 SGE  CAB  CAG   single    1.501  0.020  1.501
 SGE  CAB  CAH   aromatic  1.370  0.020  1.370
 SGE  CAC  CAD   aromatic  1.387  0.020  1.387
 SGE  CAC  CAE   aromatic  1.418  0.020  1.418
 SGE  CAD  CAF   aromatic  1.470  0.020  1.470
 SGE  CAD  CAM   aromatic  1.412  0.020  1.412
 SGE  CAE  CAI   aromatic  1.425  0.020  1.425
 SGE  CAE  CAJ   aromatic  1.421  0.020  1.421
 SGE  CAF  CAO   aromatic  1.392  0.020  1.392
 SGE  CAH  CAP   aromatic  1.386  0.020  1.386
 SGE  CAH  OAQ   single    1.358  0.020  1.358
 SGE  CAI  CAK   aromatic  1.355  0.020  1.355
 SGE  CAJ  CAN   aromatic  1.424  0.020  1.424
 SGE  CAJ  CAW   aromatic  1.412  0.020  1.412
 SGE  CAK  CAL   aromatic  1.407  0.020  1.407
 SGE  CAK  OAR   single    1.351  0.020  1.351
 SGE  CAL  CAN   aromatic  1.355  0.020  1.355
 SGE  CAL  OAS   single    1.350  0.020  1.350
 SGE  CAM  CAW   aromatic  1.366  0.020  1.366
 SGE  CAO  CAX   aromatic  1.398  0.020  1.398
 SGE  CAP  OAT   single    1.355  0.020  1.355
 SGE  CAP  CAX   aromatic  1.373  0.020  1.373
 SGE  OAQ  CAU   single    1.421  0.020  1.421
 SGE  OAR  CAV   single    1.420  0.020  1.420
 SGE  OAS  CAV   single    1.421  0.020  1.421
 SGE  OAT  CAU   single    1.421  0.020  1.421
 SGE  CAG  HAG   single    0.970  0.020  1.090
 SGE  CAG  HAGA  single    0.970  0.020  1.090
 SGE  CAI  HAI   single    0.930  0.020  1.080
 SGE  CAM  HAM   single    0.930  0.020  1.080
 SGE  CAN  HAN   single    0.930  0.020  1.080
 SGE  CAO  HAO   single    0.930  0.020  1.080
 SGE  CAU  HAU   single    0.970  0.020  1.090
 SGE  CAU  HAUA  single    0.970  0.020  1.090
 SGE  CAV  HAV   single    0.970  0.020  1.090
 SGE  CAV  HAVA  single    0.970  0.020  1.090
 SGE  CAW  HAW   single    0.930  0.020  1.080
 SGE  CAX  HAX   single    0.930  0.020  1.080
 SGE  CAY  HAY   single    0.970  0.020  1.090
 SGE  CAY  HAYA  single    0.970  0.020  1.090
 SGE  CAY  HAYB  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
 SGE  CAY   NAA  CAG   113.46  3.000
 SGE  CAY   NAA  CAC   113.11  3.000
 SGE  CAG   NAA  CAC   112.05  3.000
 SGE  CAH   CAB  CAG   125.32  3.000
 SGE  CAH   CAB  CAF   116.97  3.000
 SGE  CAG   CAB  CAF   117.71  3.000
 SGE  CAE   CAC  CAD   121.02  3.000
 SGE  CAE   CAC  NAA   118.63  3.000
 SGE  CAD   CAC  NAA   120.34  3.000
 SGE  CAM   CAD  CAF   122.09  3.000
 SGE  CAM   CAD  CAC   118.93  3.000
 SGE  CAF   CAD  CAC   118.97  3.000
 SGE  CAJ   CAE  CAI   120.03  3.000
 SGE  CAJ   CAE  CAC   119.07  3.000
 SGE  CAI   CAE  CAC   120.90  3.000
 SGE  CAO   CAF  CAD   122.79  3.000
 SGE  CAO   CAF  CAB   120.20  3.000
 SGE  CAD   CAF  CAB   117.00  3.000
 SGE  HAGA  CAG  HAG   106.80  3.000
 SGE  HAGA  CAG  CAB   109.63  3.000
 SGE  HAG   CAG  CAB   111.57  3.000
 SGE  HAGA  CAG  NAA   108.59  3.000
 SGE  HAG   CAG  NAA   108.54  3.000
 SGE  CAB   CAG  NAA   111.54  3.000
 SGE  OAQ   CAH  CAP   109.31  3.000
 SGE  OAQ   CAH  CAB   128.28  3.000
 SGE  CAP   CAH  CAB   122.41  3.000
 SGE  HAI   CAI  CAK   121.96  3.000
 SGE  HAI   CAI  CAE   120.68  3.000
 SGE  CAK   CAI  CAE   117.35  3.000
 SGE  CAW   CAJ  CAN   120.73  3.000
 SGE  CAW   CAJ  CAE   118.78  3.000
 SGE  CAN   CAJ  CAE   120.48  3.000
 SGE  OAR   CAK  CAL   108.84  3.000
 SGE  OAR   CAK  CAI   128.53  3.000
 SGE  CAL   CAK  CAI   122.62  3.000
 SGE  OAS   CAL  CAN   128.91  3.000
 SGE  OAS   CAL  CAK   109.00  3.000
 SGE  CAN   CAL  CAK   122.07  3.000
 SGE  HAM   CAM  CAW   119.13  3.000
 SGE  HAM   CAM  CAD   119.74  3.000
 SGE  CAW   CAM  CAD   121.12  3.000
 SGE  HAN   CAN  CAL   122.09  3.000
 SGE  HAN   CAN  CAJ   120.46  3.000
 SGE  CAL   CAN  CAJ   117.45  3.000
 SGE  HAO   CAO  CAX   117.94  3.000
 SGE  HAO   CAO  CAF   120.15  3.000
 SGE  CAX   CAO  CAF   121.90  3.000
 SGE  CAX   CAP  OAT   128.98  3.000
 SGE  CAX   CAP  CAH   121.68  3.000
 SGE  OAT   CAP  CAH   109.32  3.000
 SGE  CAU   OAQ  CAH   105.87  3.000
 SGE  CAV   OAR  CAK   107.04  3.000
 SGE  CAV   OAS  CAL   107.00  3.000
 SGE  CAU   OAT  CAP   105.96  3.000
 SGE  HAUA  CAU  HAU   110.58  3.000
 SGE  HAUA  CAU  OAT   109.79  3.000
 SGE  HAU   CAU  OAT   109.83  3.000
 SGE  HAUA  CAU  OAQ   109.82  3.000
 SGE  HAU   CAU  OAQ   109.88  3.000
 SGE  OAT   CAU  OAQ   106.88  3.000
 SGE  HAVA  CAV  HAV   110.55  3.000
 SGE  HAVA  CAV  OAS   109.84  3.000
 SGE  HAV   CAV  OAS   109.75  3.000
 SGE  HAVA  CAV  OAR   109.89  3.000
 SGE  HAV   CAV  OAR   109.78  3.000
 SGE  OAS   CAV  OAR   106.95  3.000
 SGE  HAW   CAW  CAM   119.90  3.000
 SGE  HAW   CAW  CAJ   119.08  3.000
 SGE  CAM   CAW  CAJ   121.02  3.000
 SGE  HAX   CAX  CAP   121.98  3.000
 SGE  HAX   CAX  CAO   121.17  3.000
 SGE  CAP   CAX  CAO   116.84  3.000
 SGE  HAYB  CAY  HAYA  108.32  3.000
 SGE  HAYB  CAY  HAY   107.88  3.000
 SGE  HAYA  CAY  HAY   107.70  3.000
 SGE  HAYB  CAY  NAA   113.48  3.000
 SGE  HAYA  CAY  NAA   109.34  3.000
 SGE  HAY   CAY  NAA   109.95  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
 SGE  CONST_03  CAX  CAO  CAF  CAB     0.00   0.0  0
 SGE  CONST_04  CAX  CAP  CAH  CAB     0.00   0.0  0
 SGE  CONST_06  CAW  CAM  CAD  CAC     0.00   0.0  0
 SGE  CONST_07  CAK  CAI  CAE  CAC   180.00   0.0  0
 SGE  CONST_08  CAN  CAJ  CAE  CAC   180.00   0.0  0
 SGE  CONST_09  CAW  CAJ  CAE  CAC     0.00   0.0  0
 SGE  CONST_10  CAI  CAE  CAC  CAD   180.00   0.0  0
 SGE  CONST_11  CAJ  CAE  CAC  CAD     0.00   0.0  0
 SGE  CONST_12  CAH  CAB  CAF  CAD   180.00   0.0  0
 SGE  CONST_13  CAX  CAO  CAF  CAD   180.00   0.0  0
 SGE  CONST_14  CAJ  CAW  CAM  CAD     0.00   0.0  0
 SGE  CONST_15  CAF  CAD  CAC  CAE   180.00   0.0  0
 SGE  CONST_16  CAM  CAD  CAC  CAE     0.00   0.0  0
 SGE  CONST_17  CAL  CAK  CAI  CAE     0.00   0.0  0
 SGE  CONST_18  CAL  CAN  CAJ  CAE     0.00   0.0  0
 SGE  CONST_19  CAM  CAW  CAJ  CAE     0.00   0.0  0
 SGE  CONST_20  CAP  CAH  CAB  CAF     0.00   0.0  0
 SGE  CONST_21  CAW  CAM  CAD  CAF   180.00   0.0  0
 SGE  CONST_22  CAP  CAX  CAO  CAF     0.00   0.0  0
 SGE  CONST_23  CAO  CAF  CAB  CAH     0.00   0.0  0
 SGE  CONST_24  CAO  CAX  CAP  CAH     0.00   0.0  0
 SGE  CONST_25  CAN  CAJ  CAE  CAI     0.00   0.0  0
 SGE  CONST_26  CAW  CAJ  CAE  CAI   180.00   0.0  0
 SGE  CONST_27  CAN  CAL  CAK  CAI     0.00   0.0  0
 SGE  CONST_28  CAK  CAI  CAE  CAJ     0.00   0.0  0
 SGE  CONST_29  CAK  CAL  CAN  CAJ     0.00   0.0  0
 SGE  CONST_30  CAW  CAJ  CAN  CAL   180.00   0.0  0
 SGE  CONST_32  CAN  CAJ  CAW  CAM   180.00   0.0  0
 SGE  CONST_33  HAO  CAO  CAF  CAB   180.00   0.0  0
 SGE  CONST_34  HAM  CAM  CAD  CAC   180.00   0.0  0
 SGE  CONST_35  HAI  CAI  CAE  CAC     0.00   0.0  0
 SGE  CONST_36  HAW  CAW  CAM  CAD   180.00   0.0  0
 SGE  CONST_37  HAN  CAN  CAJ  CAE   180.00   0.0  0
 SGE  CONST_38  HAX  CAX  CAO  CAF   180.00   0.0  0
 SGE  Var_01    CAF  CAB  CAG  NAA   -36.92  30.0  1
 SGE  Var_02    CAC  NAA  CAG  CAB    53.85  30.0  1
 SGE  Var_03    CAG  NAA  CAC  CAD   -35.89  30.0  1
 SGE  Var_04    OAT  CAU  OAQ  CAH    15.84  30.0  1
 SGE  Var_05    OAS  CAV  OAR  CAK    10.65  30.0  1
 SGE  Var_06    OAR  CAV  OAS  CAL   -10.41  30.0  1
 SGE  Var_07    OAQ  CAU  OAT  CAP   -15.93  30.0  1
 SGE  Var_08    CAX  CAP  OAT  CAU  -171.49  30.0  1
 SGE  Var_09    HAY  CAY  NAA  CAC    55.49  30.0  3

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
 SGE  plan-1  CAB  0.020
 SGE  plan-1  CAD  0.020
 SGE  plan-1  CAF  0.020
 SGE  plan-1  CAG  0.020
 SGE  plan-1  CAH  0.020
 SGE  plan-1  CAO  0.020
 SGE  plan-1  CAP  0.020
 SGE  plan-1  OAQ  0.020
 SGE  plan-1  OAT  0.020
 SGE  plan-1  CAX  0.020
 SGE  plan-1  HAO  0.020
 SGE  plan-1  HAX  0.020
 SGE  plan-2  NAA  0.020
 SGE  plan-2  CAC  0.020
 SGE  plan-2  CAD  0.020
 SGE  plan-2  CAE  0.020
 SGE  plan-2  CAF  0.020
 SGE  plan-2  CAI  0.020
 SGE  plan-2  CAJ  0.020
 SGE  plan-2  CAK  0.020
 SGE  plan-2  CAL  0.020
 SGE  plan-2  CAM  0.020
 SGE  plan-2  CAN  0.020
 SGE  plan-2  OAR  0.020
 SGE  plan-2  OAS  0.020
 SGE  plan-2  CAW  0.020
 SGE  plan-2  HAI  0.020
 SGE  plan-2  HAM  0.020
 SGE  plan-2  HAN  0.020
 SGE  plan-2  HAW  0.020

