# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:25:37 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-chlorodibenzo[b,d]furan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2oc3ccccc3c2c1
#
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
 DC4  DC4  2-chlorodibenzo[b,d]furan  ligand  21  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DC4
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
 DC4  CAH  C   CR16  0  -0.329   1.2218  -0.8170  -0.0459
 DC4  CAN  C   CR56  0   0.069   0.0150  -0.1276  -0.0300
 DC4  CAM  C   CR56  0   0.076  -1.3757  -0.5129  -0.0239
 DC4  CAF  C   CR16  0  -0.364  -2.0663  -1.7208  -0.0283
 DC4  CAC  C   CR16  0  -0.257  -3.4511  -1.6843  -0.0155
 DC4  CAB  C   CR16  0  -0.265  -4.1396  -0.4672   0.0011
 DC4  CAE  C   CR16  0  -0.339  -3.4688   0.7477   0.0059
 DC4  CAK  C   CR56  0   0.351  -2.0882   0.6884  -0.0068
 DC4  OAI  O   O     0  -0.479  -1.2529   1.7619  -0.0022
 DC4  CAL  C   CR56  0   0.360   0.0113   1.2687  -0.0160
 DC4  CAG  C   CR16  0  -0.342   1.1689   2.0220  -0.0167
 DC4  CAD  C   CR16  0  -0.225   2.3703   1.3299  -0.0322
 DC4  CAJ  C   CR6   0  -0.042   2.3836  -0.0657  -0.0463
 DC4  CL1  CL  CL    0  -0.128   3.9146  -0.8822  -0.0656
 DC4  HAH  H   HCR6  0   0.279   1.2544  -1.8980  -0.0572
 DC4  HAF  H   HCR6  0   0.259  -1.5389  -2.6657  -0.0407
 DC4  HAC  H   HCR6  0   0.263  -4.0120  -2.6092  -0.0178
 DC4  HAB  H   HCR6  0   0.267  -5.2213  -0.4711   0.0104
 DC4  HAE  H   HCR6  0   0.275  -4.0010   1.6892   0.0205
 DC4  HAG  H   HCR6  0   0.284   1.1510   3.1032  -0.0062
 DC4  HAD  H   HCR6  0   0.287   3.3012   1.8796  -0.0325

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
 DC4  CAH  CAN  aromatic  1.390  0.020  1.390
 DC4  CAH  CAJ  aromatic  1.384  0.020  1.384
 DC4  CAN  CAM  aromatic  1.443  0.020  1.443
 DC4  CAN  CAL  aromatic  1.396  0.020  1.396
 DC4  CAM  CAF  aromatic  1.391  0.020  1.391
 DC4  CAM  CAK  aromatic  1.397  0.020  1.397
 DC4  CAF  CAC  aromatic  1.385  0.020  1.385
 DC4  CAC  CAB  aromatic  1.398  0.020  1.398
 DC4  CAB  CAE  aromatic  1.388  0.020  1.388
 DC4  CAE  CAK  aromatic  1.382  0.020  1.382
 DC4  CAK  OAI  aromatic  1.360  0.020  1.360
 DC4  OAI  CAL  aromatic  1.357  0.020  1.357
 DC4  CAL  CAG  aromatic  1.381  0.020  1.381
 DC4  CAG  CAD  aromatic  1.387  0.020  1.387
 DC4  CAD  CAJ  aromatic  1.396  0.020  1.396
 DC4  CAJ  CL1  single    1.735  0.020  1.735
 DC4  CAH  HAH  single    0.930  0.020  1.080
 DC4  CAF  HAF  single    0.930  0.020  1.080
 DC4  CAC  HAC  single    0.930  0.020  1.080
 DC4  CAB  HAB  single    0.930  0.020  1.080
 DC4  CAE  HAE  single    0.930  0.020  1.080
 DC4  CAG  HAG  single    0.930  0.020  1.080
 DC4  CAD  HAD  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
 DC4  HAH  CAH  CAJ  121.15  3.000
 DC4  HAH  CAH  CAN  121.47  3.000
 DC4  CAJ  CAH  CAN  117.37  3.000
 DC4  CAL  CAN  CAM  105.33  3.000
 DC4  CAL  CAN  CAH  119.89  3.000
 DC4  CAM  CAN  CAH  134.78  3.000
 DC4  CAK  CAM  CAF  119.57  3.000
 DC4  CAK  CAM  CAN  105.19  3.000
 DC4  CAF  CAM  CAN  135.24  3.000
 DC4  HAF  CAF  CAC  120.68  3.000
 DC4  HAF  CAF  CAM  121.07  3.000
 DC4  CAC  CAF  CAM  118.24  3.000
 DC4  HAC  CAC  CAB  119.27  3.000
 DC4  HAC  CAC  CAF  119.72  3.000
 DC4  CAB  CAC  CAF  121.01  3.000
 DC4  HAB  CAB  CAE  119.10  3.000
 DC4  HAB  CAB  CAC  119.30  3.000
 DC4  CAE  CAB  CAC  121.60  3.000
 DC4  HAE  CAE  CAK  121.94  3.000
 DC4  HAE  CAE  CAB  121.62  3.000
 DC4  CAK  CAE  CAB  116.44  3.000
 DC4  OAI  CAK  CAE  125.42  3.000
 DC4  OAI  CAK  CAM  111.44  3.000
 DC4  CAE  CAK  CAM  123.13  3.000
 DC4  CAL  OAI  CAK  106.57  3.000
 DC4  CAG  CAL  OAI  125.63  3.000
 DC4  CAG  CAL  CAN  122.90  3.000
 DC4  OAI  CAL  CAN  111.47  3.000
 DC4  HAG  CAG  CAD  120.90  3.000
 DC4  HAG  CAG  CAL  122.10  3.000
 DC4  CAD  CAG  CAL  117.00  3.000
 DC4  HAD  CAD  CAJ  120.01  3.000
 DC4  HAD  CAD  CAG  119.50  3.000
 DC4  CAJ  CAD  CAG  120.50  3.000
 DC4  CL1  CAJ  CAD  118.63  3.000
 DC4  CL1  CAJ  CAH  119.04  3.000
 DC4  CAD  CAJ  CAH  122.34  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
 DC4  CONST_01  CAF  CAM  CAN  CAH    0.00  0.0  0
 DC4  CONST_02  CAK  CAM  CAN  CAH  180.00  0.0  0
 DC4  CONST_03  OAI  CAL  CAN  CAH  180.00  0.0  0
 DC4  CONST_04  CAG  CAL  CAN  CAH    0.00  0.0  0
 DC4  CONST_05  CAG  CAD  CAJ  CAH    0.00  0.0  0
 DC4  CONST_06  CAD  CAJ  CAH  CAN    0.00  0.0  0
 DC4  CONST_07  CAC  CAF  CAM  CAN  180.00  0.0  0
 DC4  CONST_08  CAE  CAK  CAM  CAN  180.00  0.0  0
 DC4  CONST_09  OAI  CAK  CAM  CAN    0.00  0.0  0
 DC4  CONST_10  CAK  OAI  CAL  CAN    0.00  0.0  0
 DC4  CONST_11  CAD  CAG  CAL  CAN    0.00  0.0  0
 DC4  CONST_12  CAJ  CAH  CAN  CAM  180.00  0.0  0
 DC4  CONST_13  OAI  CAL  CAN  CAM    0.00  0.0  0
 DC4  CONST_14  CAG  CAL  CAN  CAM  180.00  0.0  0
 DC4  CONST_15  CAB  CAC  CAF  CAM    0.00  0.0  0
 DC4  CONST_16  CAB  CAE  CAK  CAM    0.00  0.0  0
 DC4  CONST_17  CAL  OAI  CAK  CAM    0.00  0.0  0
 DC4  CONST_18  CAL  CAN  CAM  CAF  180.00  0.0  0
 DC4  CONST_19  CAE  CAK  CAM  CAF    0.00  0.0  0
 DC4  CONST_20  OAI  CAK  CAM  CAF  180.00  0.0  0
 DC4  CONST_21  CAE  CAB  CAC  CAF    0.00  0.0  0
 DC4  CONST_22  CAK  CAM  CAF  CAC    0.00  0.0  0
 DC4  CONST_23  CAK  CAE  CAB  CAC    0.00  0.0  0
 DC4  CONST_24  OAI  CAK  CAE  CAB  180.00  0.0  0
 DC4  CONST_25  CAL  OAI  CAK  CAE  180.00  0.0  0
 DC4  CONST_26  CAL  CAN  CAM  CAK    0.00  0.0  0
 DC4  CONST_27  CAG  CAL  OAI  CAK  180.00  0.0  0
 DC4  CONST_28  CAD  CAG  CAL  OAI  180.00  0.0  0
 DC4  CONST_29  CAJ  CAH  CAN  CAL    0.00  0.0  0
 DC4  CONST_30  CAJ  CAD  CAG  CAL    0.00  0.0  0
 DC4  CONST_31  CL1  CAJ  CAH  CAN  180.00  0.0  0
 DC4  CONST_32  CL1  CAJ  CAD  CAG  180.00  0.0  0
 DC4  CONST_33  HAD  CAD  CAJ  CAH  180.00  0.0  0
 DC4  CONST_34  HAF  CAF  CAM  CAN    0.00  0.0  0
 DC4  CONST_35  HAG  CAG  CAL  CAN  180.00  0.0  0
 DC4  CONST_36  HAH  CAH  CAN  CAM    0.00  0.0  0
 DC4  CONST_37  HAC  CAC  CAF  CAM  180.00  0.0  0
 DC4  CONST_38  HAE  CAE  CAK  CAM  180.00  0.0  0
 DC4  CONST_39  HAB  CAB  CAC  CAF  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
 DC4  plan-1  CAH  0.020
 DC4  plan-1  CAN  0.020
 DC4  plan-1  CAM  0.020
 DC4  plan-1  CAF  0.020
 DC4  plan-1  CAC  0.020
 DC4  plan-1  CAB  0.020
 DC4  plan-1  CAE  0.020
 DC4  plan-1  CAK  0.020
 DC4  plan-1  OAI  0.020
 DC4  plan-1  CAL  0.020
 DC4  plan-1  CAG  0.020
 DC4  plan-1  CAD  0.020
 DC4  plan-1  CAJ  0.020
 DC4  plan-1  CL1  0.020
 DC4  plan-1  HAH  0.020
 DC4  plan-1  HAF  0.020
 DC4  plan-1  HAC  0.020
 DC4  plan-1  HAB  0.020
 DC4  plan-1  HAE  0.020
 DC4  plan-1  HAG  0.020
 DC4  plan-1  HAD  0.020

