# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:35:39 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=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
 ME9  ME9  1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)  ligand  30  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ME9
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
 ME9  OAA   O  O     0  -0.404  -3.4556  -2.2849   0.2152
 ME9  OAB   O  O     0  -0.404  -3.4607   2.2520   0.1737
 ME9  OAD   O  O     0  -0.404   3.4694  -2.2715  -0.1843
 ME9  CAE   C  CR15  0  -0.310  -5.1637  -0.6874  -0.4306
 ME9  CAF   C  CR15  0  -0.310  -5.1650   0.6391  -0.4433
 ME9  CAG   C  CR15  0  -0.310   5.1621   0.6692   0.4420
 ME9  CAH   C  CR15  0  -0.310   5.1679  -0.6575   0.4447
 ME9  CAI   C  CH2   0  -0.440  -0.7072  -0.0124  -0.2778
 ME9  CAJ   C  CH2   0  -0.440   0.7085  -0.0053   0.2832
 ME9  CAK   C  CH2   0  -0.303  -1.7411  -0.0080   0.8386
 ME9  CAL   C  CH2   0  -0.303   1.7422  -0.0115  -0.8334
 ME9  CAM   C  CR5   0   0.567  -3.8359  -1.1512   0.0700
 ME9  CAN   C  CR5   0   0.567  -3.8383   1.1150   0.0490
 ME9  CAO   C  CR5   0   0.567   3.8334   1.1322  -0.0566
 ME9  CAP   C  CR5   0   0.567   3.8431  -1.1340  -0.0515
 ME9  NAQ   N  NR5   0  -0.576  -3.1026  -0.0147   0.3475
 ME9  NAR   N  NR5   0  -0.576   3.1040  -0.0047  -0.3431
 ME9  HAE   H  HCR5  0   0.302  -5.9495  -1.3684  -0.7196
 ME9  HAF   H  HCR5  0   0.302  -5.9528   1.3133  -0.7434
 ME9  HAG   H  HCR5  0   0.302   5.9465   1.3506   0.7338
 ME9  HAH   H  HCR5  0   0.302   5.9575  -1.3308   0.7413
 ME9  HAI   H  HCH2  0   0.239  -0.8555   0.8617  -0.9182
 ME9  HAIA  H  HCH2  0   0.239  -0.8514  -0.8947  -0.9077
 ME9  HAJ   H  HCH2  0   0.239   0.8530   0.8774   0.9125
 ME9  HAJA  H  HCH2  0   0.239   0.8567  -0.8785   0.9251
 ME9  HAK   H  HCH2  0   0.266  -1.6142  -0.8792   1.4819
 ME9  HAKA  H  HCH2  0   0.266  -1.6183   0.8716   1.4711
 ME9  HAL   H  HCH2  0   0.266   1.6197  -0.8923  -1.4641
 ME9  HALA  H  HCH2  0   0.266   1.6151   0.8587  -1.4780
 ME9  OAC   O  O     0  -0.404   3.4497   2.2657  -0.1942

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
 ME9  OAA  CAM   double  1.205  0.020  1.205
 ME9  OAB  CAN   double  1.205  0.020  1.205
 ME9  CAO  OAC   double  1.205  0.020  1.205
 ME9  OAD  CAP   double  1.205  0.020  1.205
 ME9  CAM  CAE   single  1.493  0.020  1.493
 ME9  CAF  CAE   double  1.327  0.020  1.327
 ME9  CAE  HAE   single  0.930  0.020  1.080
 ME9  CAN  CAF   single  1.493  0.020  1.493
 ME9  CAF  HAF   single  0.930  0.020  1.080
 ME9  CAH  CAG   double  1.327  0.020  1.327
 ME9  CAO  CAG   single  1.493  0.020  1.493
 ME9  CAG  HAG   single  0.930  0.020  1.080
 ME9  CAP  CAH   single  1.493  0.020  1.493
 ME9  CAH  HAH   single  0.930  0.020  1.080
 ME9  CAJ  CAI   single  1.523  0.020  1.523
 ME9  CAI  CAK   single  1.522  0.020  1.522
 ME9  CAI  HAI   single  0.970  0.020  1.090
 ME9  CAI  HAIA  single  0.970  0.020  1.090
 ME9  CAJ  CAL   single  1.522  0.020  1.522
 ME9  CAJ  HAJ   single  0.970  0.020  1.090
 ME9  CAJ  HAJA  single  0.970  0.020  1.090
 ME9  CAK  NAQ   single  1.447  0.020  1.447
 ME9  CAK  HAK   single  0.970  0.020  1.090
 ME9  CAK  HAKA  single  0.970  0.020  1.090
 ME9  CAL  NAR   single  1.447  0.020  1.447
 ME9  CAL  HAL   single  0.970  0.020  1.090
 ME9  CAL  HALA  single  0.970  0.020  1.090
 ME9  NAQ  CAM   single  1.381  0.020  1.381
 ME9  NAQ  CAN   single  1.381  0.020  1.381
 ME9  NAR  CAO   single  1.381  0.020  1.381
 ME9  CAP  NAR   single  1.381  0.020  1.381

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
 ME9  HAE   CAE  CAM  122.78  3.000
 ME9  HAE   CAE  CAF  128.88  3.000
 ME9  CAM   CAE  CAF  108.34  3.000
 ME9  HAF   CAF  CAN  122.77  3.000
 ME9  HAF   CAF  CAE  128.89  3.000
 ME9  CAN   CAF  CAE  108.34  3.000
 ME9  HAG   CAG  CAO  122.78  3.000
 ME9  HAG   CAG  CAH  128.88  3.000
 ME9  CAO   CAG  CAH  108.34  3.000
 ME9  HAH   CAH  CAP  122.78  3.000
 ME9  HAH   CAH  CAG  128.88  3.000
 ME9  CAP   CAH  CAG  108.34  3.000
 ME9  HAIA  CAI  HAI  106.83  3.000
 ME9  HAIA  CAI  CAK  109.59  3.000
 ME9  HAI   CAI  CAK  109.59  3.000
 ME9  HAIA  CAI  CAJ  109.79  3.000
 ME9  HAI   CAI  CAJ  109.76  3.000
 ME9  CAK   CAI  CAJ  111.19  3.000
 ME9  HAJA  CAJ  HAJ  106.79  3.000
 ME9  HAJA  CAJ  CAL  109.60  3.000
 ME9  HAJ   CAJ  CAL  109.62  3.000
 ME9  HAJA  CAJ  CAI  109.78  3.000
 ME9  HAJ   CAJ  CAI  109.79  3.000
 ME9  CAL   CAJ  CAI  111.17  3.000
 ME9  HAKA  CAK  HAK  106.81  3.000
 ME9  HAKA  CAK  NAQ  107.85  3.000
 ME9  HAK   CAK  NAQ  107.82  3.000
 ME9  HAKA  CAK  CAI  110.57  3.000
 ME9  HAK   CAK  CAI  110.58  3.000
 ME9  NAQ   CAK  CAI  112.97  3.000
 ME9  HALA  CAL  HAL  106.84  3.000
 ME9  HALA  CAL  NAR  107.83  3.000
 ME9  HAL   CAL  NAR  107.78  3.000
 ME9  HALA  CAL  CAJ  110.57  3.000
 ME9  HAL   CAL  CAJ  110.58  3.000
 ME9  NAR   CAL  CAJ  112.99  3.000
 ME9  NAQ   CAM  CAE  106.50  3.000
 ME9  NAQ   CAM  OAA  125.65  3.000
 ME9  CAE   CAM  OAA  127.85  3.000
 ME9  NAQ   CAN  CAF  106.50  3.000
 ME9  NAQ   CAN  OAB  125.65  3.000
 ME9  CAF   CAN  OAB  127.85  3.000
 ME9  NAR   CAO  CAG  106.50  3.000
 ME9  NAR   CAO  OAC  125.65  3.000
 ME9  CAG   CAO  OAC  127.85  3.000
 ME9  NAR   CAP  CAH  106.51  3.000
 ME9  NAR   CAP  OAD  125.66  3.000
 ME9  CAH   CAP  OAD  127.83  3.000
 ME9  CAN   NAQ  CAM  110.30  3.000
 ME9  CAN   NAQ  CAK  124.80  3.000
 ME9  CAM   NAQ  CAK  124.86  3.000
 ME9  CAP   NAR  CAO  110.30  3.000
 ME9  CAP   NAR  CAL  124.84  3.000
 ME9  CAO   NAR  CAL  124.83  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
 ME9  CONST_01  CAN  NAQ  CAM  CAE     0.00   0.0  0
 ME9  CONST_02  CAP  NAR  CAO  CAG     0.00   0.0  0
 ME9  CONST_03  CAN  NAQ  CAM  OAA   180.00   0.0  0
 ME9  CONST_04  CAP  NAR  CAO  OAC   180.00   0.0  0
 ME9  CONST_05  CAK  NAQ  CAM  CAE   180.00   0.0  0
 ME9  CONST_06  CAL  NAR  CAO  CAG   180.00   0.0  0
 ME9  CONST_07  CAK  NAQ  CAM  OAA     0.00   0.0  0
 ME9  CONST_08  CAL  NAR  CAO  OAC     0.00   0.0  0
 ME9  Var_01    CAM  NAQ  CAK  CAI    89.09  30.0  3
 ME9  Var_02    CAO  NAR  CAL  CAJ   -88.50  30.0  3
 ME9  Var_03    NAR  CAL  CAJ  CAI   179.99  30.0  3
 ME9  Var_04    NAQ  CAK  CAI  CAJ  -179.99  30.0  3
 ME9  Var_05    CAL  CAJ  CAI  CAK   179.93  30.0  1

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
 ME9  plan-1  OAD  0.020
 ME9  plan-1  CAG  0.020
 ME9  plan-1  CAH  0.020
 ME9  plan-1  CAL  0.020
 ME9  plan-1  CAO  0.020
 ME9  plan-1  CAP  0.020
 ME9  plan-1  NAR  0.020
 ME9  plan-1  HAG  0.020
 ME9  plan-1  HAH  0.020
 ME9  plan-1  OAC  0.020
 ME9  plan-2  OAA  0.020
 ME9  plan-2  OAB  0.020
 ME9  plan-2  CAE  0.020
 ME9  plan-2  CAF  0.020
 ME9  plan-2  CAK  0.020
 ME9  plan-2  CAM  0.020
 ME9  plan-2  CAN  0.020
 ME9  plan-2  NAQ  0.020
 ME9  plan-2  HAE  0.020
 ME9  plan-2  HAF  0.020

