# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:18:21 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
#
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
 MIX  MIX  1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione  ligand  60  32  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MIX
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
 MIX  OAC   O  OH1   0  -0.659   7.9319   4.2421   1.0907
 MIX  CAK   C  CH2   0  -0.156   7.9972   3.8381  -0.2617
 MIX  CAM   C  CH2   0  -0.278   7.2043   2.5626  -0.4323
 MIX  NAS   N  NH1   0  -0.592   5.7907   2.7712  -0.1860
 MIX  CAO   C  CH2   0  -0.281   5.0141   1.5605  -0.3306
 MIX  CAQ   C  CH2   0  -0.264   3.5322   1.8722  -0.1928
 MIX  NAU   N  NH1   0  -0.698   2.7730   0.6457  -0.2592
 MIX  CAY   C  CR6   0   0.403   1.4355   0.5610  -0.1842
 MIX  CAI   C  CR16  0  -0.306   0.6768   1.7665  -0.1177
 MIX  CAJ   C  CR16  0  -0.304  -0.6749   1.7647  -0.0630
 MIX  CBE   C  CR66  0  -0.148   0.7217  -0.6588  -0.1612
 MIX  CBA   C  CR6   0   0.445   1.4434  -1.9073  -0.1790
 MIX  OAA   O  O     0  -0.551   2.6945  -1.9457  -0.2520
 MIX  CBC   C  CR66  0  -0.189   0.7136  -3.1684  -0.1003
 MIX  CAW   C  CR6   0   0.349   1.4190  -4.3785  -0.0838
 MIX  OAE   O  OH1   0  -0.629   2.7486  -4.4499  -0.1414
 MIX  CAG   C  CR16  0  -0.306   0.7016  -5.5798  -0.0007
 MIX  CAH   C  CR16  0  -0.306  -0.6692  -5.5817   0.0602
 MIX  CAX   C  CR6   0   0.350  -1.3947  -4.3826   0.0396
 MIX  OAF   O  OH1   0  -0.628  -2.7240  -4.4583   0.0987
 MIX  CBD   C  CR66  0  -0.193  -0.6971  -3.1703  -0.0385
 MIX  CBB   C  CR6   0   0.441  -1.4347  -1.9112  -0.0564
 MIX  OAB   O  O     0  -0.555  -2.6870  -1.9532  -0.0213
 MIX  CBF   C  CR66  0  -0.144  -0.7176  -0.6606  -0.1016
 MIX  CAZ   C  CR6   0   0.402  -1.4339   0.5574  -0.0688
 MIX  NAV   N  NH1   0  -0.700  -2.7737   0.6390  -0.0392
 MIX  CAR   C  CH2   0  -0.271  -3.5276   1.8638   0.0918
 MIX  CAP   C  CH2   0  -0.288  -5.0155   1.5549   0.0380
 MIX  NAT   N  NH1   0  -0.553  -5.7792   2.7665   0.2323
 MIX  CAN   C  CH2   0  -0.276  -7.2029   2.5675   0.0453
 MIX  CAL   C  CH2   0  -0.161  -7.9984   3.8274   0.3052
 MIX  OAD   O  OH1   0  -0.621  -7.6304   4.8264  -0.6182
 MIX  HAC   H  HOH1  0   0.436   8.3772   5.0897   1.1734
 MIX  HAK1  H  HCH2  0   0.191   7.5882   4.6062  -0.9300
 MIX  HAK2  H  HCH2  0   0.195   9.0313   3.6506  -0.5766
 MIX  HAM1  H  HCH2  0   0.220   7.3326   2.2280  -1.4655
 MIX  HAM2  H  HCH2  0   0.195   7.6388   1.7743   0.2033
 MIX  HAS   H  HNH1  0   0.331   5.6709   3.1277   0.7546
 MIX  HAO1  H  HCH2  0   0.227   5.2002   1.1448  -1.3250
 MIX  HAO2  H  HCH2  0   0.199   5.2933   0.7782   0.3937
 MIX  HAQ1  H  HCH2  0   0.219   3.3511   2.3873   0.7583
 MIX  HAQ2  H  HCH2  0   0.232   3.2413   2.5601  -0.9914
 MIX  HAU   H  HNH1  0   0.416   3.2679  -0.2358  -0.2734
 MIX  HAI   H  HCR6  0   0.276   1.1886   2.7189  -0.1118
 MIX  HAJ   H  HCR6  0   0.271  -1.1864   2.7157  -0.0129
 MIX  HAE   H  HOH1  0   0.476   3.0710  -3.5158  -0.2008
 MIX  HAG   H  HCR6  0   0.259   1.2461  -6.5155   0.0151
 MIX  HAH   H  HCR6  0   0.259  -1.2073  -6.5188   0.1256
 MIX  HAF   H  HOH1  0   0.475  -3.0537  -3.5255   0.0680
 MIX  HAV   H  HNH1  0   0.411  -3.2651  -0.2437   0.0017
 MIX  HAR1  H  HCH2  0   0.213  -3.2868   2.3662   1.0364
 MIX  HAR2  H  HCH2  0   0.242  -3.2873   2.5619  -0.7146
 MIX  HAP1  H  HCH2  0   0.230  -5.2565   1.1464  -0.9475
 MIX  HAP2  H  HCH2  0   0.186  -5.2557   0.7678   0.7714
 MIX  HAT   H  HNH1  0   0.315  -5.6163   3.1102   1.1723
 MIX  HAN1  H  HCH2  0   0.228  -7.3755   2.2340  -0.9830
 MIX  HAN2  H  HCH2  0   0.179  -7.6142   1.7797   0.6960
 MIX  HAL1  H  HCH2  0   0.188  -9.0634   3.5740   0.2275
 MIX  HAL2  H  HCH2  0   0.171  -7.8289   4.1545   1.3413
 MIX  HAD   H  HOH1  0   0.424  -8.1748   5.6002  -0.4494

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
 MIX  OAC  CAK   single    1.413  0.020  1.413
 MIX  OAC  HAC   single    0.850  0.020  0.980
 MIX  CAK  CAM   single    1.512  0.020  1.512
 MIX  CAK  HAK1  single    0.970  0.020  1.090
 MIX  CAK  HAK2  single    0.970  0.020  1.090
 MIX  CAM  NAS   single    1.450  0.020  1.450
 MIX  CAM  HAM1  single    0.970  0.020  1.090
 MIX  CAM  HAM2  single    0.970  0.020  1.090
 MIX  NAS  CAO   single    1.446  0.020  1.446
 MIX  NAS  HAS   single    0.890  0.020  1.040
 MIX  CAO  CAQ   single    1.521  0.020  1.521
 MIX  CAO  HAO1  single    0.970  0.020  1.090
 MIX  CAO  HAO2  single    0.970  0.020  1.090
 MIX  CAQ  NAU   single    1.444  0.020  1.444
 MIX  CAQ  HAQ1  single    0.970  0.020  1.090
 MIX  CAQ  HAQ2  single    0.970  0.020  1.090
 MIX  NAU  CAY   single    1.342  0.020  1.342
 MIX  NAU  HAU   single    0.860  0.020  1.020
 MIX  CAY  CAI   aromatic  1.426  0.020  1.426
 MIX  CAY  CBE   aromatic  1.413  0.020  1.413
 MIX  CAI  CAJ   aromatic  1.353  0.020  1.353
 MIX  CAI  HAI   single    0.930  0.020  1.080
 MIX  CAJ  CAZ   aromatic  1.426  0.020  1.426
 MIX  CAJ  HAJ   single    0.930  0.020  1.080
 MIX  CBE  CBA   single    1.442  0.020  1.442
 MIX  CBE  CBF   aromatic  1.440  0.020  1.440
 MIX  CBA  OAA   double    1.254  0.020  1.254
 MIX  CBA  CBC   single    1.459  0.020  1.459
 MIX  CBC  CAW   aromatic  1.401  0.020  1.401
 MIX  CBC  CBD   aromatic  1.412  0.020  1.412
 MIX  CAW  OAE   single    1.333  0.020  1.333
 MIX  CAW  CAG   aromatic  1.402  0.020  1.402
 MIX  OAE  HAE   single    0.850  0.020  0.980
 MIX  CAG  CAH   aromatic  1.372  0.020  1.372
 MIX  CAG  HAG   single    0.930  0.020  1.080
 MIX  CAH  CAX   aromatic  1.402  0.020  1.402
 MIX  CAH  HAH   single    0.930  0.020  1.080
 MIX  CAX  OAF   single    1.333  0.020  1.333
 MIX  CAX  CBD   aromatic  1.401  0.020  1.401
 MIX  OAF  HAF   single    0.850  0.020  0.980
 MIX  CBD  CBB   single    1.459  0.020  1.459
 MIX  CBB  OAB   double    1.254  0.020  1.254
 MIX  CBB  CBF   single    1.442  0.020  1.442
 MIX  CBF  CAZ   aromatic  1.413  0.020  1.413
 MIX  CAZ  NAV   single    1.343  0.020  1.343
 MIX  NAV  CAR   single    1.444  0.020  1.444
 MIX  NAV  HAV   single    0.860  0.020  1.020
 MIX  CAR  CAP   single    1.521  0.020  1.521
 MIX  CAR  HAR1  single    0.970  0.020  1.090
 MIX  CAR  HAR2  single    0.970  0.020  1.090
 MIX  CAP  NAT   single    1.445  0.020  1.445
 MIX  CAP  HAP1  single    0.970  0.020  1.090
 MIX  CAP  HAP2  single    0.970  0.020  1.090
 MIX  NAT  CAN   single    1.450  0.020  1.450
 MIX  NAT  HAT   single    0.890  0.020  1.040
 MIX  CAN  CAL   single    1.513  0.020  1.513
 MIX  CAN  HAN1  single    0.970  0.020  1.090
 MIX  CAN  HAN2  single    0.970  0.020  1.090
 MIX  CAL  OAD   single    1.409  0.020  1.409
 MIX  CAL  HAL1  single    0.970  0.020  1.090
 MIX  CAL  HAL2  single    0.970  0.020  1.090
 MIX  OAD  HAD   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
 MIX  HAC   OAC  CAK   108.24  3.000
 MIX  HAK2  CAK  HAK1  107.22  3.000
 MIX  HAK2  CAK  CAM   108.53  3.000
 MIX  HAK1  CAK  CAM   109.05  3.000
 MIX  HAK2  CAK  OAC   111.54  3.000
 MIX  HAK1  CAK  OAC   111.45  3.000
 MIX  CAM   CAK  OAC   108.97  3.000
 MIX  HAM2  CAM  HAM1  106.25  3.000
 MIX  HAM2  CAM  NAS   112.92  3.000
 MIX  HAM1  CAM  NAS   108.59  3.000
 MIX  HAM2  CAM  CAK   109.37  3.000
 MIX  HAM1  CAM  CAK   107.66  3.000
 MIX  NAS   CAM  CAK   111.77  3.000
 MIX  HAS   NAS  CAO   108.91  3.000
 MIX  HAS   NAS  CAM   108.88  3.000
 MIX  CAO   NAS  CAM   112.72  3.000
 MIX  HAO2  CAO  HAO1  106.54  3.000
 MIX  HAO2  CAO  CAQ   109.44  3.000
 MIX  HAO1  CAO  CAQ   109.03  3.000
 MIX  HAO2  CAO  NAS   113.12  3.000
 MIX  HAO1  CAO  NAS   108.53  3.000
 MIX  CAQ   CAO  NAS   110.05  3.000
 MIX  HAQ2  CAQ  HAQ1  107.10  3.000
 MIX  HAQ2  CAQ  NAU   111.15  3.000
 MIX  HAQ1  CAQ  NAU   110.61  3.000
 MIX  HAQ2  CAQ  CAO   108.79  3.000
 MIX  HAQ1  CAQ  CAO   109.62  3.000
 MIX  NAU   CAQ  CAO   109.52  3.000
 MIX  HAU   NAU  CAY   115.69  3.000
 MIX  HAU   NAU  CAQ   118.94  3.000
 MIX  CAY   NAU  CAQ   125.10  3.000
 MIX  CBE   CAY  CAI   117.39  3.000
 MIX  CBE   CAY  NAU   123.96  3.000
 MIX  CAI   CAY  NAU   118.64  3.000
 MIX  HAI   CAI  CAJ   118.29  3.000
 MIX  HAI   CAI  CAY   119.54  3.000
 MIX  CAJ   CAI  CAY   122.17  3.000
 MIX  HAJ   CAJ  CAZ   119.55  3.000
 MIX  HAJ   CAJ  CAI   118.26  3.000
 MIX  CAZ   CAJ  CAI   122.19  3.000
 MIX  CBF   CBE  CBA   119.96  3.000
 MIX  CBF   CBE  CAY   120.42  3.000
 MIX  CBA   CBE  CAY   119.61  3.000
 MIX  CBC   CBA  OAA   118.40  3.000
 MIX  CBC   CBA  CBE   119.82  3.000
 MIX  OAA   CBA  CBE   121.77  3.000
 MIX  CBD   CBC  CAW   120.09  3.000
 MIX  CBD   CBC  CBA   120.21  3.000
 MIX  CAW   CBC  CBA   119.70  3.000
 MIX  CAG   CAW  OAE   117.86  3.000
 MIX  CAG   CAW  CBC   118.90  3.000
 MIX  OAE   CAW  CBC   123.24  3.000
 MIX  HAE   OAE  CAW   106.08  3.000
 MIX  HAG   CAG  CAH   120.03  3.000
 MIX  HAG   CAG  CAW   118.96  3.000
 MIX  CAH   CAG  CAW   121.01  3.000
 MIX  HAH   CAH  CAX   118.95  3.000
 MIX  HAH   CAH  CAG   120.03  3.000
 MIX  CAX   CAH  CAG   121.01  3.000
 MIX  CBD   CAX  OAF   123.25  3.000
 MIX  CBD   CAX  CAH   118.91  3.000
 MIX  OAF   CAX  CAH   117.84  3.000
 MIX  HAF   OAF  CAX   106.10  3.000
 MIX  CBB   CBD  CAX   119.71  3.000
 MIX  CBB   CBD  CBC   120.21  3.000
 MIX  CAX   CBD  CBC   120.07  3.000
 MIX  CBF   CBB  OAB   121.78  3.000
 MIX  CBF   CBB  CBD   119.81  3.000
 MIX  OAB   CBB  CBD   118.40  3.000
 MIX  CAZ   CBF  CBB   119.64  3.000
 MIX  CAZ   CBF  CBE   120.41  3.000
 MIX  CBB   CBF  CBE   119.94  3.000
 MIX  NAV   CAZ  CBF   123.96  3.000
 MIX  NAV   CAZ  CAJ   118.66  3.000
 MIX  CBF   CAZ  CAJ   117.38  3.000
 MIX  HAV   NAV  CAR   118.89  3.000
 MIX  HAV   NAV  CAZ   115.64  3.000
 MIX  CAR   NAV  CAZ   125.06  3.000
 MIX  HAR2  CAR  HAR1  107.13  3.000
 MIX  HAR2  CAR  CAP   108.58  3.000
 MIX  HAR1  CAR  CAP   109.78  3.000
 MIX  HAR2  CAR  NAV   111.09  3.000
 MIX  HAR1  CAR  NAV   110.61  3.000
 MIX  CAP   CAR  NAV   109.59  3.000
 MIX  HAP2  CAP  HAP1  106.54  3.000
 MIX  HAP2  CAP  NAT   113.20  3.000
 MIX  HAP1  CAP  NAT   108.53  3.000
 MIX  HAP2  CAP  CAR   109.56  3.000
 MIX  HAP1  CAP  CAR   108.87  3.000
 MIX  NAT   CAP  CAR   110.00  3.000
 MIX  HAT   NAT  CAN   108.90  3.000
 MIX  HAT   NAT  CAP   108.90  3.000
 MIX  CAN   NAT  CAP   112.74  3.000
 MIX  HAN2  CAN  HAN1  106.15  3.000
 MIX  HAN2  CAN  CAL   107.33  3.000
 MIX  HAN1  CAN  CAL   109.40  3.000
 MIX  HAN2  CAN  NAT   112.88  3.000
 MIX  HAN1  CAN  NAT   108.53  3.000
 MIX  CAL   CAN  NAT   112.33  3.000
 MIX  HAL2  CAL  HAL1  106.56  3.000
 MIX  HAL2  CAL  OAD   111.48  3.000
 MIX  HAL1  CAL  OAD   111.76  3.000
 MIX  HAL2  CAL  CAN   109.18  3.000
 MIX  HAL1  CAL  CAN   107.81  3.000
 MIX  OAD   CAL  CAN   109.91  3.000
 MIX  HAD   OAD  CAL   107.92  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
 MIX  CONST_01  CAZ  CAJ  CAI  CAY     0.00   0.0  0
 MIX  CONST_02  CAZ  CBF  CBE  CAY     0.00   0.0  0
 MIX  CONST_03  CBF  CBE  CAY  CAI     0.00   0.0  0
 MIX  CONST_04  CBF  CAZ  CAJ  CAI     0.00   0.0  0
 MIX  CONST_05  CBE  CAY  CAI  CAJ     0.00   0.0  0
 MIX  CONST_06  CBE  CBF  CAZ  CAJ     0.00   0.0  0
 MIX  CONST_07  CAH  CAG  CAW  CBC     0.00   0.0  0
 MIX  CONST_08  CAH  CAX  CBD  CBC     0.00   0.0  0
 MIX  CONST_09  CAX  CBD  CBC  CAW     0.00   0.0  0
 MIX  CONST_10  CAX  CAH  CAG  CAW     0.00   0.0  0
 MIX  CONST_11  CBD  CBC  CAW  CAG     0.00   0.0  0
 MIX  CONST_12  CBD  CAX  CAH  CAG     0.00   0.0  0
 MIX  CONST_13  CAJ  CAI  CAY  NAU   180.00   0.0  0
 MIX  CONST_14  CBA  CBE  CAY  NAU     0.00   0.0  0
 MIX  CONST_15  CBF  CBE  CAY  NAU   180.00   0.0  0
 MIX  CONST_16  NAV  CAZ  CAJ  CAI   180.00   0.0  0
 MIX  CONST_17  NAV  CAZ  CBF  CBE   180.00   0.0  0
 MIX  CONST_18  OAE  CAW  CBC  CBA     0.00   0.0  0
 MIX  CONST_19  OAF  CAX  CBD  CBC   180.00   0.0  0
 MIX  CONST_20  CBD  CBC  CAW  OAE   180.00   0.0  0
 MIX  CONST_21  CAH  CAG  CAW  OAE   180.00   0.0  0
 MIX  CONST_22  OAF  CAX  CAH  CAG   180.00   0.0  0
 MIX  CONST_23  CBB  CBD  CAX  OAF     0.00   0.0  0
 MIX  CONST_24  NAV  CAZ  CBF  CBB     0.00   0.0  0
 MIX  CONST_25  HAJ  CAJ  CAI  CAY   180.00   0.0  0
 MIX  CONST_26  HAI  CAI  CAY  CBE   180.00   0.0  0
 MIX  CONST_27  HAG  CAG  CAW  CBC   180.00   0.0  0
 MIX  CONST_28  HAH  CAH  CAG  CAW   180.00   0.0  0
 MIX  CONST_29  CAI  CAY  NAU  CAQ     0.00   0.0  0
 MIX  CONST_30  CBE  CAY  NAU  CAQ   180.00   0.0  0
 MIX  CONST_31  CAR  NAV  CAZ  CAJ     0.00   0.0  0
 MIX  CONST_32  CAR  NAV  CAZ  CBF   180.00   0.0  0
 MIX  CONST_33  HAU  NAU  CAY  CAI   180.00   0.0  0
 MIX  CONST_34  HAV  NAV  CAZ  CAJ   180.00   0.0  0
 MIX  Var_01    CAY  NAU  CAQ  CAO  -179.32  30.0  3
 MIX  Var_02    CAP  CAR  NAV  CAZ   178.09  30.0  3
 MIX  Var_03    NAS  CAM  CAK  OAC    65.13  30.0  3
 MIX  Var_04    CAO  NAS  CAM  CAK  -179.42  30.0  3
 MIX  Var_05    CAQ  CAO  NAS  CAM  -174.55  30.0  3
 MIX  Var_06    NAU  CAQ  CAO  NAS  -176.61  30.0  3
 MIX  Var_07    NAT  CAP  CAR  NAV   177.28  30.0  3
 MIX  Var_08    CAN  NAT  CAP  CAR   173.59  30.0  3
 MIX  Var_09    CAL  CAN  NAT  CAP   177.69  30.0  3
 MIX  Var_10    OAD  CAL  CAN  NAT    62.72  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
 MIX  plan-1  NAU  0.020
 MIX  plan-1  CAY  0.020
 MIX  plan-1  CAI  0.020
 MIX  plan-1  CAJ  0.020
 MIX  plan-1  CBE  0.020
 MIX  plan-1  CBA  0.020
 MIX  plan-1  OAA  0.020
 MIX  plan-1  CBC  0.020
 MIX  plan-1  CAW  0.020
 MIX  plan-1  OAE  0.020
 MIX  plan-1  CAG  0.020
 MIX  plan-1  CAH  0.020
 MIX  plan-1  CAX  0.020
 MIX  plan-1  OAF  0.020
 MIX  plan-1  CBD  0.020
 MIX  plan-1  CBB  0.020
 MIX  plan-1  OAB  0.020
 MIX  plan-1  CBF  0.020
 MIX  plan-1  CAZ  0.020
 MIX  plan-1  NAV  0.020
 MIX  plan-1  HAI  0.020
 MIX  plan-1  HAJ  0.020
 MIX  plan-1  HAG  0.020
 MIX  plan-1  HAH  0.020
 MIX  plan-2  CAQ  0.020
 MIX  plan-2  NAU  0.020
 MIX  plan-2  CAY  0.020
 MIX  plan-2  HAU  0.020
 MIX  plan-3  CAZ  0.020
 MIX  plan-3  NAV  0.020
 MIX  plan-3  CAR  0.020
 MIX  plan-3  HAV  0.020

