# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 17:41:50 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: benzo[cd]indol-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Nc2cccc3cccc1c23
#
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
 12B  12B  'benzo[cd]indol-2(1H)-one '  ligand  20  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_12B
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
 12B  CAA  C  C     0  -0.011   0.2375  -0.0118   0.0143
 12B  CAB  C  CR56  0   0.417   0.1285   1.3884   0.0299
 12B  CAF  C  CR16  0  -0.319   1.2661   2.1435   0.0338
 12B  CAK  C  CR16  0  -0.256   2.5102   1.4504   0.0222
 12B  CAJ  C  CR16  0  -0.346   2.6188   0.0809   0.0068
 12B  CAD  C  CR66  0   0.154   1.4380  -0.7099   0.0022
 12B  CAI  C  CR16  0  -0.339   1.3061  -2.1185  -0.0135
 12B  CAM  C  CR16  0  -0.249   0.0561  -2.7074  -0.0170
 12B  CAH  C  CR16  0  -0.335  -1.1420  -1.9568  -0.0057
 12B  CAC  C  CR56  0  -0.035  -1.0288  -0.5908   0.0107
 12B  CAG  C  CR5   0   0.513  -2.0024   0.5358   0.0257
 12B  OAL  O  O     0  -0.433  -3.2146   0.4983   0.0287
 12B  NAE  N  NR15  0  -0.787  -1.2283   1.6805   0.0362
 12B  HAF  H  HCR6  0   0.274   1.2493   3.2249   0.0446
 12B  HAK  H  HCR6  0   0.265   3.4137   2.0462   0.0260
 12B  HAJ  H  HCR6  0   0.260   3.5944  -0.3878  -0.0015
 12B  HAI  H  HCR6  0   0.270   2.1883  -2.7465  -0.0221
 12B  HAM  H  HCR6  0   0.271  -0.0112  -3.7871  -0.0290
 12B  HAH  H  HCR6  0   0.273  -2.0999  -2.4606  -0.0097
 12B  HAE  H  HNR5  0   0.414  -1.6200   2.6093   0.0528

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
 12B  CAA  CAB  aromatic  1.405  0.020  1.405
 12B  CAA  CAD  aromatic  1.389  0.020  1.389
 12B  CAA  CAC  aromatic  1.392  0.020  1.392
 12B  CAB  CAF  aromatic  1.365  0.020  1.365
 12B  CAB  NAE  single    1.388  0.020  1.388
 12B  CAF  CAK  aromatic  1.424  0.020  1.424
 12B  CAF  HAF  single    0.930  0.020  1.080
 12B  CAK  CAJ  aromatic  1.374  0.020  1.374
 12B  CAK  HAK  single    0.930  0.020  1.080
 12B  CAJ  CAD  aromatic  1.421  0.020  1.421
 12B  CAJ  HAJ  single    0.930  0.020  1.080
 12B  CAD  CAI  aromatic  1.415  0.020  1.415
 12B  CAI  CAM  aromatic  1.382  0.020  1.382
 12B  CAI  HAI  single    0.930  0.020  1.080
 12B  CAM  CAH  aromatic  1.414  0.020  1.414
 12B  CAM  HAM  single    0.930  0.020  1.080
 12B  CAH  CAC  aromatic  1.371  0.020  1.371
 12B  CAH  HAH  single    0.930  0.020  1.080
 12B  CAC  CAG  single    1.489  0.020  1.489
 12B  CAG  OAL  double    1.213  0.020  1.213
 12B  CAG  NAE  single    1.382  0.020  1.382
 12B  NAE  HAE  single    0.860  0.020  1.020

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
 12B  CAC  CAA  CAD  125.25  3.000
 12B  CAC  CAA  CAB  110.12  3.000
 12B  CAD  CAA  CAB  124.63  3.000
 12B  NAE  CAB  CAF  134.28  3.000
 12B  NAE  CAB  CAA  106.60  3.000
 12B  CAF  CAB  CAA  119.13  3.000
 12B  HAF  CAF  CAK  120.02  3.000
 12B  HAF  CAF  CAB  122.69  3.000
 12B  CAK  CAF  CAB  117.30  3.000
 12B  HAK  CAK  CAJ  118.87  3.000
 12B  HAK  CAK  CAF  117.47  3.000
 12B  CAJ  CAK  CAF  123.66  3.000
 12B  HAJ  CAJ  CAD  120.52  3.000
 12B  HAJ  CAJ  CAK  120.20  3.000
 12B  CAD  CAJ  CAK  119.28  3.000
 12B  CAI  CAD  CAJ  129.16  3.000
 12B  CAI  CAD  CAA  114.83  3.000
 12B  CAJ  CAD  CAA  116.01  3.000
 12B  HAI  CAI  CAM  119.32  3.000
 12B  HAI  CAI  CAD  120.10  3.000
 12B  CAM  CAI  CAD  120.58  3.000
 12B  HAM  CAM  CAH  118.50  3.000
 12B  HAM  CAM  CAI  118.79  3.000
 12B  CAH  CAM  CAI  122.70  3.000
 12B  HAH  CAH  CAC  122.49  3.000
 12B  HAH  CAH  CAM  120.18  3.000
 12B  CAC  CAH  CAM  117.33  3.000
 12B  CAG  CAC  CAH  134.43  3.000
 12B  CAG  CAC  CAA  106.26  3.000
 12B  CAH  CAC  CAA  119.31  3.000
 12B  NAE  CAG  OAL  125.84  3.000
 12B  NAE  CAG  CAC  105.10  3.000
 12B  OAL  CAG  CAC  129.07  3.000
 12B  HAE  NAE  CAG  123.07  3.000
 12B  HAE  NAE  CAB  125.01  3.000
 12B  CAG  NAE  CAB  111.92  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
 12B  CONST_01  CAK  CAF  CAB  CAA    0.00  0.0  0
 12B  CONST_02  CAK  CAJ  CAD  CAA    0.00  0.0  0
 12B  CONST_03  CAM  CAI  CAD  CAA    0.00  0.0  0
 12B  CONST_04  CAM  CAH  CAC  CAA    0.00  0.0  0
 12B  CONST_05  CAJ  CAD  CAA  CAB    0.00  0.0  0
 12B  CONST_06  CAI  CAD  CAA  CAB  180.00  0.0  0
 12B  CONST_07  CAH  CAC  CAA  CAB  180.00  0.0  0
 12B  CONST_08  CAJ  CAK  CAF  CAB    0.00  0.0  0
 12B  CONST_09  CAD  CAA  CAB  CAF    0.00  0.0  0
 12B  CONST_10  CAC  CAA  CAB  CAF  180.00  0.0  0
 12B  CONST_11  CAD  CAJ  CAK  CAF    0.00  0.0  0
 12B  CONST_12  CAI  CAD  CAJ  CAK  180.00  0.0  0
 12B  CONST_13  CAC  CAA  CAD  CAJ  180.00  0.0  0
 12B  CONST_14  CAM  CAI  CAD  CAJ  180.00  0.0  0
 12B  CONST_15  CAH  CAC  CAA  CAD    0.00  0.0  0
 12B  CONST_16  CAH  CAM  CAI  CAD    0.00  0.0  0
 12B  CONST_17  CAC  CAA  CAD  CAI    0.00  0.0  0
 12B  CONST_18  CAC  CAH  CAM  CAI    0.00  0.0  0
 12B  CONST_19  CAC  CAG  NAE  CAB    0.00  0.0  0
 12B  CONST_20  OAL  CAG  NAE  CAB  180.00  0.0  0
 12B  CONST_21  HAF  CAF  CAB  CAA  180.00  0.0  0
 12B  CONST_22  HAJ  CAJ  CAD  CAA  180.00  0.0  0
 12B  CONST_23  HAI  CAI  CAD  CAA  180.00  0.0  0
 12B  CONST_24  HAH  CAH  CAC  CAA  180.00  0.0  0
 12B  CONST_25  HAK  CAK  CAF  CAB  180.00  0.0  0
 12B  CONST_26  HAM  CAM  CAI  CAD  180.00  0.0  0
 12B  CONST_27  HAE  NAE  CAG  CAC  180.00  0.0  0

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
 12B  plan-1  CAA  0.020
 12B  plan-1  CAB  0.020
 12B  plan-1  CAF  0.020
 12B  plan-1  CAK  0.020
 12B  plan-1  CAJ  0.020
 12B  plan-1  CAD  0.020
 12B  plan-1  CAI  0.020
 12B  plan-1  CAM  0.020
 12B  plan-1  CAH  0.020
 12B  plan-1  CAC  0.020
 12B  plan-1  CAG  0.020
 12B  plan-1  OAL  0.020
 12B  plan-1  NAE  0.020
 12B  plan-1  HAF  0.020
 12B  plan-1  HAK  0.020
 12B  plan-1  HAJ  0.020
 12B  plan-1  HAI  0.020
 12B  plan-1  HAM  0.020
 12B  plan-1  HAH  0.020
 12B  plan-1  HAE  0.020

