# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 00:09:03 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1c[nH]c2c3[nH]c4ccccc4c3ccc12
#
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
 1DR  1DR  1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde  ligand  28  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DR
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
 1DR  CAA   C  CR56  0   0.338  -2.5151  -0.8058  -0.0076
 1DR  CAB   C  CR16  0  -0.320  -3.8037  -1.3307   0.0008
 1DR  CAC   C  CR16  0  -0.277  -4.8591  -0.4349   0.0003
 1DR  CAD   C  CR16  0  -0.268  -4.6415   0.9494  -0.0082
 1DR  CAE   C  CR16  0  -0.374  -3.3575   1.4650  -0.0166
 1DR  CAF   C  CR56  0   0.070  -2.2766   0.5843  -0.0165
 1DR  CAG   C  CR56  0   0.017  -0.8474   0.7597  -0.0232
 1DR  CAH   C  CR56  0   0.354  -0.3003  -0.5328  -0.0180
 1DR  NAI   N  NR15  0  -0.786  -1.3073  -1.4574  -0.0081
 1DR  CAJ   C  CR16  0  -0.372  -0.0197   1.8973  -0.0328
 1DR  CAK   C  CR16  0  -0.386   1.3485   1.7568  -0.0376
 1DR  CAL   C  CR56  0   0.031   1.9103   0.4633  -0.0329
 1DR  CAM   C  CR56  0   0.324   1.0869  -0.6730  -0.0234
 1DR  CAN   C  CR5   0  -0.144   3.2620  -0.0291  -0.0354
 1DR  CAO   C  CR15  0  -0.002   3.1847  -1.4086  -0.0273
 1DR  NAP   N  NR15  0  -0.670   1.8948  -1.7833  -0.0204
 1DR  CAQ   C  C1    0   0.061   4.4776   0.7447  -0.0442
 1DR  OAR   O  O     0  -0.417   5.6019   0.2787  -0.0459
 1DR  HAB   H  HCR6  0   0.261  -3.9751  -2.3996   0.0064
 1DR  HAC   H  HCR6  0   0.254  -5.8734  -0.8127   0.0065
 1DR  HAD   H  HCR6  0   0.251  -5.4893   1.6216  -0.0089
 1DR  HAE   H  HCR6  0   0.246  -3.1973   2.5362  -0.0233
 1DR  HNAI  H  HNR5  0   0.411  -1.1913  -2.4569  -0.0055
 1DR  HAJ   H  HCR6  0   0.245  -0.4614   2.8860  -0.0363
 1DR  HAK   H  HCR6  0   0.245   1.9852   2.6319  -0.0449
 1DR  HAO   H  HCR5  0   0.306   3.9740  -2.1426  -0.0262
 1DR  HNAP  H  HNR5  0   0.426   1.5839  -2.7419  -0.0124
 1DR  HAQ   H  H     0   0.176   4.3281   1.8386  -0.0496

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
 1DR  CAA  CAB   aromatic  1.391  0.020  1.391
 1DR  CAA  CAF   aromatic  1.410  0.020  1.410
 1DR  CAA  NAI   aromatic  1.372  0.020  1.372
 1DR  CAB  CAC   aromatic  1.384  0.020  1.384
 1DR  CAC  CAD   aromatic  1.401  0.020  1.401
 1DR  CAD  CAE   aromatic  1.384  0.020  1.384
 1DR  CAE  CAF   aromatic  1.394  0.020  1.394
 1DR  CAF  CAG   aromatic  1.440  0.020  1.440
 1DR  CAG  CAH   aromatic  1.404  0.020  1.404
 1DR  CAG  CAJ   aromatic  1.407  0.020  1.407
 1DR  CAH  NAI   aromatic  1.367  0.020  1.367
 1DR  CAH  CAM   aromatic  1.394  0.020  1.394
 1DR  CAJ  CAK   aromatic  1.375  0.020  1.375
 1DR  CAK  CAL   aromatic  1.410  0.020  1.410
 1DR  CAL  CAM   aromatic  1.403  0.020  1.403
 1DR  CAL  CAN   aromatic  1.439  0.020  1.439
 1DR  CAM  NAP   aromatic  1.373  0.020  1.373
 1DR  CAN  CAO   aromatic  1.382  0.020  1.382
 1DR  CAN  CAQ   single    1.441  0.020  1.441
 1DR  CAO  NAP   aromatic  1.343  0.020  1.343
 1DR  CAQ  OAR   double    1.217  0.020  1.217
 1DR  CAB  HAB   single    0.930  0.020  1.080
 1DR  CAC  HAC   single    0.930  0.020  1.080
 1DR  CAD  HAD   single    0.930  0.020  1.080
 1DR  CAE  HAE   single    0.930  0.020  1.080
 1DR  NAI  HNAI  single    0.860  0.020  1.020
 1DR  CAJ  HAJ   single    0.930  0.020  1.080
 1DR  CAK  HAK   single    0.930  0.020  1.080
 1DR  CAO  HAO   single    0.930  0.020  1.080
 1DR  NAP  HNAP  single    0.860  0.020  1.020
 1DR  CAQ  HAQ   single    0.930  0.020  1.080

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
 1DR  NAI   CAA  CAF  108.60  3.000
 1DR  NAI   CAA  CAB  129.49  3.000
 1DR  CAF   CAA  CAB  121.90  3.000
 1DR  HAB   CAB  CAC  121.22  3.000
 1DR  HAB   CAB  CAA  121.27  3.000
 1DR  CAC   CAB  CAA  117.51  3.000
 1DR  HAC   CAC  CAD  119.37  3.000
 1DR  HAC   CAC  CAB  119.24  3.000
 1DR  CAD   CAC  CAB  121.39  3.000
 1DR  HAD   CAD  CAE  119.71  3.000
 1DR  HAD   CAD  CAC  119.48  3.000
 1DR  CAE   CAD  CAC  120.81  3.000
 1DR  HAE   CAE  CAF  120.66  3.000
 1DR  HAE   CAE  CAD  120.39  3.000
 1DR  CAF   CAE  CAD  118.95  3.000
 1DR  CAG   CAF  CAE  133.83  3.000
 1DR  CAG   CAF  CAA  106.74  3.000
 1DR  CAE   CAF  CAA  119.43  3.000
 1DR  CAJ   CAG  CAH  121.02  3.000
 1DR  CAJ   CAG  CAF  133.04  3.000
 1DR  CAH   CAG  CAF  105.95  3.000
 1DR  CAM   CAH  NAI  131.67  3.000
 1DR  CAM   CAH  CAG  118.71  3.000
 1DR  NAI   CAH  CAG  109.61  3.000
 1DR  HNAI  NAI  CAH  125.94  3.000
 1DR  HNAI  NAI  CAA  124.96  3.000
 1DR  CAH   NAI  CAA  109.10  3.000
 1DR  HAJ   CAJ  CAK  119.93  3.000
 1DR  HAJ   CAJ  CAG  119.89  3.000
 1DR  CAK   CAJ  CAG  120.18  3.000
 1DR  HAK   CAK  CAL  120.48  3.000
 1DR  HAK   CAK  CAJ  120.18  3.000
 1DR  CAL   CAK  CAJ  119.34  3.000
 1DR  CAN   CAL  CAM  105.91  3.000
 1DR  CAN   CAL  CAK  133.49  3.000
 1DR  CAM   CAL  CAK  120.60  3.000
 1DR  NAP   CAM  CAL  108.04  3.000
 1DR  NAP   CAM  CAH  131.81  3.000
 1DR  CAL   CAM  CAH  120.16  3.000
 1DR  CAQ   CAN  CAO  125.68  3.000
 1DR  CAQ   CAN  CAL  127.51  3.000
 1DR  CAO   CAN  CAL  106.81  3.000
 1DR  HAO   CAO  NAP  120.88  3.000
 1DR  HAO   CAO  CAN  129.72  3.000
 1DR  NAP   CAO  CAN  109.40  3.000
 1DR  HNAP  NAP  CAO  124.17  3.000
 1DR  HNAP  NAP  CAM  125.99  3.000
 1DR  CAO   NAP  CAM  109.84  3.000
 1DR  HAQ   CAQ  OAR  120.30  3.000
 1DR  HAQ   CAQ  CAN  114.69  3.000
 1DR  OAR   CAQ  CAN  125.01  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
 1DR  CONST_01  CAD   CAC  CAB  CAA    0.00   0.0  0
 1DR  CONST_02  CAD   CAE  CAF  CAA    0.00   0.0  0
 1DR  CONST_03  CAH   CAG  CAF  CAA    0.00   0.0  0
 1DR  CONST_04  CAJ   CAG  CAF  CAA  180.00   0.0  0
 1DR  CONST_05  CAG   CAH  NAI  CAA    0.00   0.0  0
 1DR  CONST_06  CAM   CAH  NAI  CAA  180.00   0.0  0
 1DR  CONST_07  CAE   CAF  CAA  CAB    0.00   0.0  0
 1DR  CONST_08  CAG   CAF  CAA  CAB  180.00   0.0  0
 1DR  CONST_09  CAH   NAI  CAA  CAB  180.00   0.0  0
 1DR  CONST_10  CAE   CAD  CAC  CAB    0.00   0.0  0
 1DR  CONST_11  CAF   CAA  CAB  CAC    0.00   0.0  0
 1DR  CONST_12  NAI   CAA  CAB  CAC  180.00   0.0  0
 1DR  CONST_13  CAF   CAE  CAD  CAC    0.00   0.0  0
 1DR  CONST_14  CAG   CAF  CAE  CAD  180.00   0.0  0
 1DR  CONST_15  NAI   CAA  CAF  CAE  180.00   0.0  0
 1DR  CONST_16  CAH   CAG  CAF  CAE  180.00   0.0  0
 1DR  CONST_17  CAJ   CAG  CAF  CAE    0.00   0.0  0
 1DR  CONST_18  CAH   NAI  CAA  CAF    0.00   0.0  0
 1DR  CONST_19  NAI   CAH  CAG  CAF    0.00   0.0  0
 1DR  CONST_20  CAM   CAH  CAG  CAF  180.00   0.0  0
 1DR  CONST_21  CAK   CAJ  CAG  CAF  180.00   0.0  0
 1DR  CONST_22  NAI   CAA  CAF  CAG    0.00   0.0  0
 1DR  CONST_23  CAL   CAM  CAH  CAG    0.00   0.0  0
 1DR  CONST_24  NAP   CAM  CAH  CAG  180.00   0.0  0
 1DR  CONST_25  CAL   CAK  CAJ  CAG    0.00   0.0  0
 1DR  CONST_26  CAK   CAJ  CAG  CAH    0.00   0.0  0
 1DR  CONST_27  CAK   CAL  CAM  CAH    0.00   0.0  0
 1DR  CONST_28  CAN   CAL  CAM  CAH  180.00   0.0  0
 1DR  CONST_29  CAO   NAP  CAM  CAH  180.00   0.0  0
 1DR  CONST_30  CAJ   CAG  CAH  NAI  180.00   0.0  0
 1DR  CONST_31  CAL   CAM  CAH  NAI  180.00   0.0  0
 1DR  CONST_32  NAP   CAM  CAH  NAI    0.00   0.0  0
 1DR  CONST_33  CAM   CAH  CAG  CAJ    0.00   0.0  0
 1DR  CONST_34  CAM   CAL  CAK  CAJ    0.00   0.0  0
 1DR  CONST_35  CAN   CAL  CAK  CAJ  180.00   0.0  0
 1DR  CONST_36  NAP   CAM  CAL  CAK  180.00   0.0  0
 1DR  CONST_37  CAO   CAN  CAL  CAK  180.00   0.0  0
 1DR  CONST_38  CAO   NAP  CAM  CAL    0.00   0.0  0
 1DR  CONST_39  NAP   CAO  CAN  CAL    0.00   0.0  0
 1DR  CONST_40  CAO   CAN  CAL  CAM    0.00   0.0  0
 1DR  CONST_41  CAN   CAO  NAP  CAM    0.00   0.0  0
 1DR  CONST_42  NAP   CAM  CAL  CAN    0.00   0.0  0
 1DR  CONST_43  CAQ   CAN  CAL  CAK    0.00   0.0  0
 1DR  CONST_44  CAQ   CAN  CAL  CAM  180.00   0.0  0
 1DR  CONST_45  CAQ   CAN  CAO  NAP  180.00   0.0  0
 1DR  CONST_46  HAC   CAC  CAB  CAA  180.00   0.0  0
 1DR  CONST_47  HAE   CAE  CAF  CAA  180.00   0.0  0
 1DR  CONST_48  HNAI  NAI  CAA  CAB    0.00   0.0  0
 1DR  CONST_49  HAD   CAD  CAC  CAB  180.00   0.0  0
 1DR  CONST_50  HAB   CAB  CAC  CAD  180.00   0.0  0
 1DR  CONST_51  HAJ   CAJ  CAG  CAF    0.00   0.0  0
 1DR  CONST_52  HAK   CAK  CAJ  CAG  180.00   0.0  0
 1DR  CONST_53  HNAP  NAP  CAM  CAH    0.00   0.0  0
 1DR  CONST_54  HAO   CAO  CAN  CAL  180.00   0.0  0
 1DR  Var_01    OAR   CAQ  CAN  CAL  179.99  30.0  2

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
 1DR  plan-1  CAA   0.020
 1DR  plan-1  CAB   0.020
 1DR  plan-1  CAC   0.020
 1DR  plan-1  CAD   0.020
 1DR  plan-1  CAE   0.020
 1DR  plan-1  CAF   0.020
 1DR  plan-1  CAG   0.020
 1DR  plan-1  CAH   0.020
 1DR  plan-1  NAI   0.020
 1DR  plan-1  CAJ   0.020
 1DR  plan-1  CAK   0.020
 1DR  plan-1  CAL   0.020
 1DR  plan-1  CAM   0.020
 1DR  plan-1  CAN   0.020
 1DR  plan-1  CAO   0.020
 1DR  plan-1  NAP   0.020
 1DR  plan-1  CAQ   0.020
 1DR  plan-1  HAB   0.020
 1DR  plan-1  HAC   0.020
 1DR  plan-1  HAD   0.020
 1DR  plan-1  HAE   0.020
 1DR  plan-1  HNAI  0.020
 1DR  plan-1  HAJ   0.020
 1DR  plan-1  HAK   0.020
 1DR  plan-1  HAO   0.020
 1DR  plan-1  HNAP  0.020
 1DR  plan-2  CAN   0.020
 1DR  plan-2  CAQ   0.020
 1DR  plan-2  OAR   0.020
 1DR  plan-2  HAQ   0.020

