# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:07:40 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(I)cc(cc1I)c2oc3c(Cl)cccc3n2
#
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
 IIH  IIH  4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol  ligand  25  19  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IIH
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
 IIH  OAA   O   OH1   0  -0.580  -3.3638  -0.3858   0.1069
 IIH  IAC   I   I     0   0.117  -1.6192  -3.1844   0.1703
 IIH  IAD   I   I     0   0.108  -3.0595   2.6978   0.0149
 IIH  CAE   C   CR16  0  -0.272   6.2870   2.2116  -0.0409
 IIH  CAF   C   CR16  0  -0.244   6.5165   0.8319  -0.0050
 IIH  CAG   C   CR16  0  -0.323   5.0095   2.7489  -0.0460
 IIH  CAH   C   CR16  0  -0.252   0.2759  -0.8407   0.0899
 IIH  CAI   C   CR16  0  -0.237  -0.2870   1.4969   0.0280
 IIH  NAJ   N   N     0  -0.454   2.5815   2.0429  -0.0086
 IIH  OAK   O   O     0  -0.447   2.9944  -0.1436   0.0476
 IIH  CAL   C   CR6   0  -0.190   5.4553  -0.0595   0.0268
 IIH  CAM   C   CR6   0   0.493  -2.0565  -0.1631   0.0896
 IIH  CAN   C   CR6   0  -0.342  -1.0705  -1.1568   0.1093
 IIH  CAO   C   CR6   0  -0.328  -1.6250   1.1705   0.0480
 IIH  CAP   C   CR6   0  -0.059   0.6782   0.4901   0.0491
 IIH  CAQ   C   CR5   0   0.550   2.0823   0.8568   0.0276
 IIH  CAR   C   CR56  0   0.172   3.9485   1.8520  -0.0141
 IIH  CAS   C   CR56  0   0.479   4.1885   0.4834   0.0212
 IIH  HOAA  H   HOH1  0   0.483  -3.5860  -1.3265   0.1404
 IIH  HAE   H   HCR6  0   0.275   7.1417   2.8735  -0.0644
 IIH  HAF   H   HCR6  0   0.287   7.5302   0.4548  -0.0017
 IIH  HAG   H   HCR6  0   0.275   4.8456   3.8172  -0.0728
 IIH  HAH   H   HCR6  0   0.294   1.0091  -1.6345   0.1065
 IIH  HAI   H   HCR6  0   0.292   0.0248   2.5319  -0.0041
 IIH  CLAB  CL  CL    0  -0.098   5.6813  -1.7641   0.0722

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
 IIH  CAM  OAA   single    1.326  0.020  1.326
 IIH  OAA  HOAA  single    0.850  0.020  0.980
 IIH  CAL  CLAB  single    1.720  0.020  1.720
 IIH  CAN  IAC   single    2.101  0.020  2.101
 IIH  CAO  IAD   single    2.096  0.020  2.096
 IIH  CAF  CAE   aromatic  1.399  0.020  1.399
 IIH  CAE  CAG   aromatic  1.386  0.020  1.386
 IIH  CAE  HAE   single    0.930  0.020  1.080
 IIH  CAF  CAL   aromatic  1.386  0.020  1.386
 IIH  CAF  HAF   single    0.930  0.020  1.080
 IIH  CAG  CAR   aromatic  1.390  0.020  1.390
 IIH  CAG  HAG   single    0.930  0.020  1.080
 IIH  CAP  CAH   aromatic  1.391  0.020  1.391
 IIH  CAH  CAN   aromatic  1.383  0.020  1.383
 IIH  CAH  HAH   single    0.930  0.020  1.080
 IIH  CAP  CAI   aromatic  1.395  0.020  1.395
 IIH  CAI  CAO   aromatic  1.377  0.020  1.377
 IIH  CAI  HAI   single    0.930  0.020  1.080
 IIH  CAR  NAJ   aromatic  1.380  0.020  1.380
 IIH  NAJ  CAQ   aromatic  1.287  0.020  1.287
 IIH  CAS  OAK   aromatic  1.349  0.020  1.349
 IIH  OAK  CAQ   aromatic  1.354  0.020  1.354
 IIH  CAL  CAS   aromatic  1.378  0.020  1.378
 IIH  CAO  CAM   aromatic  1.402  0.020  1.402
 IIH  CAN  CAM   aromatic  1.400  0.020  1.400
 IIH  CAQ  CAP   single    1.451  0.020  1.451
 IIH  CAS  CAR   aromatic  1.390  0.020  1.390

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
 IIH  HOAA  OAA  CAM   112.97  3.000
 IIH  HAE   CAE  CAG   119.42  3.000
 IIH  HAE   CAE  CAF   118.33  3.000
 IIH  CAG   CAE  CAF   122.25  3.000
 IIH  HAF   CAF  CAL   119.55  3.000
 IIH  HAF   CAF  CAE   119.85  3.000
 IIH  CAL   CAF  CAE   120.60  3.000
 IIH  HAG   CAG  CAR   121.51  3.000
 IIH  HAG   CAG  CAE   121.53  3.000
 IIH  CAR   CAG  CAE   116.96  3.000
 IIH  HAH   CAH  CAP   120.46  3.000
 IIH  HAH   CAH  CAN   119.50  3.000
 IIH  CAP   CAH  CAN   120.04  3.000
 IIH  HAI   CAI  CAP   119.46  3.000
 IIH  HAI   CAI  CAO   120.48  3.000
 IIH  CAP   CAI  CAO   120.06  3.000
 IIH  CAR   NAJ  CAQ   104.87  3.000
 IIH  CAS   OAK  CAQ   104.63  3.000
 IIH  CAS   CAL  CAF   116.76  3.000
 IIH  CAS   CAL  CLAB  120.75  3.000
 IIH  CAF   CAL  CLAB  122.49  3.000
 IIH  CAO   CAM  CAN   117.30  3.000
 IIH  CAN   CAM  OAA   125.09  3.000
 IIH  CAO   CAM  OAA   117.60  3.000
 IIH  CAM   CAN  CAH   121.54  3.000
 IIH  CAM   CAN  IAC   120.09  3.000
 IIH  CAH   CAN  IAC   118.36  3.000
 IIH  CAM   CAO  CAI   121.65  3.000
 IIH  CAM   CAO  IAD   118.88  3.000
 IIH  CAI   CAO  IAD   119.47  3.000
 IIH  CAQ   CAP  CAI   119.13  3.000
 IIH  CAQ   CAP  CAH   121.47  3.000
 IIH  CAI   CAP  CAH   119.40  3.000
 IIH  CAP   CAQ  OAK   117.70  3.000
 IIH  CAP   CAQ  NAJ   127.47  3.000
 IIH  OAK   CAQ  NAJ   114.83  3.000
 IIH  CAS   CAR  NAJ   107.88  3.000
 IIH  CAS   CAR  CAG   120.29  3.000
 IIH  NAJ   CAR  CAG   131.83  3.000
 IIH  CAR   CAS  CAL   123.14  3.000
 IIH  CAR   CAS  OAK   107.78  3.000
 IIH  CAL   CAS  OAK   129.09  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
 IIH  CONST_01  CAS  CAL  CAF  CAE     0.00  0.0  0
 IIH  CONST_02  NAJ  CAR  CAG  CAE   180.00  0.0  0
 IIH  CONST_03  CAS  CAR  CAG  CAE     0.00  0.0  0
 IIH  CONST_04  CAR  CAG  CAE  CAF     0.00  0.0  0
 IIH  CONST_05  OAK  CAS  CAL  CAF   180.00  0.0  0
 IIH  CONST_06  CAR  CAS  CAL  CAF     0.00  0.0  0
 IIH  CONST_07  CAL  CAF  CAE  CAG     0.00  0.0  0
 IIH  CONST_08  CAQ  NAJ  CAR  CAG   180.00  0.0  0
 IIH  CONST_09  OAK  CAS  CAR  CAG   180.00  0.0  0
 IIH  CONST_10  CAL  CAS  CAR  CAG     0.00  0.0  0
 IIH  CONST_11  CAO  CAI  CAP  CAH     0.00  0.0  0
 IIH  CONST_12  NAJ  CAQ  CAP  CAH   180.00  0.0  0
 IIH  CONST_13  OAK  CAQ  CAP  CAH     0.00  0.0  0
 IIH  CONST_14  CAO  CAM  CAN  CAH     0.00  0.0  0
 IIH  CONST_15  CAN  CAH  CAP  CAI     0.00  0.0  0
 IIH  CONST_16  NAJ  CAQ  CAP  CAI     0.00  0.0  0
 IIH  CONST_17  OAK  CAQ  CAP  CAI   180.00  0.0  0
 IIH  CONST_18  CAN  CAM  CAO  CAI     0.00  0.0  0
 IIH  CONST_19  OAK  CAS  CAR  NAJ     0.00  0.0  0
 IIH  CONST_20  CAL  CAS  CAR  NAJ   180.00  0.0  0
 IIH  CONST_21  CAS  OAK  CAQ  NAJ     0.00  0.0  0
 IIH  CONST_22  CAR  NAJ  CAQ  OAK     0.00  0.0  0
 IIH  CONST_23  CAQ  OAK  CAS  CAL   180.00  0.0  0
 IIH  CONST_24  CAP  CAI  CAO  CAM     0.00  0.0  0
 IIH  CONST_25  CAP  CAH  CAN  CAM     0.00  0.0  0
 IIH  CONST_26  CAQ  CAP  CAH  CAN   180.00  0.0  0
 IIH  CONST_27  CAQ  CAP  CAI  CAO   180.00  0.0  0
 IIH  CONST_28  CAR  NAJ  CAQ  CAP   180.00  0.0  0
 IIH  CONST_29  CAS  OAK  CAQ  CAP   180.00  0.0  0
 IIH  CONST_30  CAS  CAR  NAJ  CAQ     0.00  0.0  0
 IIH  CONST_31  CAR  CAS  OAK  CAQ     0.00  0.0  0
 IIH  CONST_32  CAI  CAO  CAM  OAA   180.00  0.0  0
 IIH  CONST_33  CAH  CAN  CAM  OAA   180.00  0.0  0
 IIH  CONST_34  CAE  CAF  CAL  CLAB  180.00  0.0  0
 IIH  CONST_35  OAK  CAS  CAL  CLAB    0.00  0.0  0
 IIH  CONST_36  CAR  CAS  CAL  CLAB  180.00  0.0  0
 IIH  CONST_37  CAP  CAH  CAN  IAC   180.00  0.0  0
 IIH  CONST_38  CAO  CAM  CAN  IAC   180.00  0.0  0
 IIH  CONST_39  CAP  CAI  CAO  IAD   180.00  0.0  0
 IIH  CONST_40  CAN  CAM  CAO  IAD   180.00  0.0  0
 IIH  CONST_41  HAG  CAG  CAE  CAF   180.00  0.0  0
 IIH  CONST_42  HAF  CAF  CAE  CAG   180.00  0.0  0
 IIH  CONST_43  HAI  CAI  CAP  CAH   180.00  0.0  0
 IIH  CONST_44  HAH  CAH  CAP  CAI   180.00  0.0  0
 IIH  CONST_45  HAE  CAE  CAF  CAL   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
 IIH  plan-1  OAA   0.020
 IIH  plan-1  IAC   0.020
 IIH  plan-1  IAD   0.020
 IIH  plan-1  CAH   0.020
 IIH  plan-1  CAI   0.020
 IIH  plan-1  CAM   0.020
 IIH  plan-1  CAN   0.020
 IIH  plan-1  CAO   0.020
 IIH  plan-1  CAP   0.020
 IIH  plan-1  CAQ   0.020
 IIH  plan-1  HAH   0.020
 IIH  plan-1  HAI   0.020
 IIH  plan-2  CAE   0.020
 IIH  plan-2  CAF   0.020
 IIH  plan-2  CAG   0.020
 IIH  plan-2  NAJ   0.020
 IIH  plan-2  OAK   0.020
 IIH  plan-2  CAL   0.020
 IIH  plan-2  CAP   0.020
 IIH  plan-2  CAQ   0.020
 IIH  plan-2  CAR   0.020
 IIH  plan-2  CAS   0.020
 IIH  plan-2  HAE   0.020
 IIH  plan-2  HAF   0.020
 IIH  plan-2  HAG   0.020
 IIH  plan-2  CLAB  0.020

