# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:04:46 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2,6-dichloro-4-[(4-hydroxyphenyl)amino]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1
#
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
 RLM  RLM  2,6-dichloro-4-[(4-hydroxyphenyl)amino]phenol  ligand  26  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RLM
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
 RLM  CAI  C   CR16  0  -0.313  -1.5070  -1.5532   0.2420
 RLM  CAN  C   CR6   0  -0.143  -2.7207  -0.8999   0.3293
 RLM  CLC  CL  CL    0  -0.104  -4.1820  -1.8301   0.3860
 RLM  CAP  C   CR6   0   0.433  -2.8263   0.4894   0.3601
 RLM  OAA  O   OH1   0  -0.600  -3.9814   1.1669   0.4275
 RLM  CAO  C   CR6   0  -0.130  -1.6268   1.1934   0.3199
 RLM  CLD  CL  CL    0  -0.097  -1.6955   2.9194   0.3737
 RLM  CAJ  C   CR16  0  -0.285  -0.3938   0.5684   0.2549
 RLM  CAQ  C   CR6   0   0.337  -0.3158  -0.8243   0.2053
 RLM  NAK  N   NH1   0  -0.794   0.8798  -1.5152   0.1363
 RLM  CAM  C   CR6   0   0.304   2.1466  -0.9476  -0.0324
 RLM  CAG  C   CR16  0  -0.315   3.2014  -1.3438   0.7855
 RLM  CAE  C   CR16  0  -0.374   4.4801  -0.8401   0.5991
 RLM  CAL  C   CR6   0   0.338   4.7266   0.0982  -0.3971
 RLM  OAB  O   OH1   0  -0.637   5.9459   0.6391  -0.6112
 RLM  CAF  C   CR16  0  -0.331   3.6766   0.5026  -1.2182
 RLM  CAH  C   CR16  0  -0.300   2.4089  -0.0264  -1.0478
 RLM  HAI  H   HCR6  0   0.291  -1.4836  -2.6346   0.2059
 RLM  HAA  H   HOH1  0   0.473  -4.7350   0.5632   0.4394
 RLM  HAJ  H   HCR6  0   0.295   0.4987   1.1778   0.2545
 RLM  HAK  H   HNH1  0   0.397   0.8675  -2.4347   0.5477
 RLM  HAG  H   HCR6  0   0.266   3.0265  -2.0596   1.5796
 RLM  HAH  H   HCR6  0   0.275   1.6200   0.2785  -1.7237
 RLM  HAE  H   HCR6  0   0.272   5.2808  -1.1730   1.2498
 RLM  HAB  H   HOH1  0   0.473   6.5838   0.2816   0.0160
 RLM  HAF  H   HCR6  0   0.265   3.8566   1.2207  -2.0086

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
 RLM  CAI  CAN  aromatic  1.381  0.020  1.381
 RLM  CAI  CAQ  aromatic  1.397  0.020  1.397
 RLM  CAN  CLC  single    1.733  0.020  1.733
 RLM  CAN  CAP  aromatic  1.394  0.020  1.394
 RLM  CAP  OAA  single    1.341  0.020  1.341
 RLM  CAP  CAO  aromatic  1.391  0.020  1.391
 RLM  CAO  CLD  single    1.728  0.020  1.728
 RLM  CAO  CAJ  aromatic  1.384  0.020  1.384
 RLM  CAJ  CAQ  aromatic  1.396  0.020  1.396
 RLM  CAQ  NAK  single    1.383  0.020  1.383
 RLM  NAK  CAM  single    1.398  0.020  1.398
 RLM  CAM  CAG  aromatic  1.392  0.020  1.392
 RLM  CAM  CAH  aromatic  1.396  0.020  1.396
 RLM  CAG  CAE  aromatic  1.387  0.020  1.387
 RLM  CAE  CAL  aromatic  1.391  0.020  1.391
 RLM  CAL  OAB  single    1.351  0.020  1.351
 RLM  CAL  CAF  aromatic  1.393  0.020  1.393
 RLM  CAF  CAH  aromatic  1.384  0.020  1.384
 RLM  CAI  HAI  single    0.930  0.020  1.080
 RLM  OAA  HAA  single    0.850  0.020  0.980
 RLM  CAJ  HAJ  single    0.930  0.020  1.080
 RLM  NAK  HAK  single    0.890  0.020  1.040
 RLM  CAG  HAG  single    0.930  0.020  1.080
 RLM  CAH  HAH  single    0.930  0.020  1.080
 RLM  CAE  HAE  single    0.930  0.020  1.080
 RLM  OAB  HAB  single    0.850  0.020  0.980
 RLM  CAF  HAF  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
 RLM  HAI  CAI  CAQ  120.13  3.000
 RLM  HAI  CAI  CAN  119.59  3.000
 RLM  CAQ  CAI  CAN  120.28  3.000
 RLM  CAP  CAN  CLC  118.06  3.000
 RLM  CAP  CAN  CAI  122.65  3.000
 RLM  CLC  CAN  CAI  119.28  3.000
 RLM  CAO  CAP  OAA  119.24  3.000
 RLM  CAO  CAP  CAN  116.00  3.000
 RLM  OAA  CAP  CAN  124.76  3.000
 RLM  HAA  OAA  CAP  110.92  3.000
 RLM  CAJ  CAO  CLD  119.21  3.000
 RLM  CAJ  CAO  CAP  122.75  3.000
 RLM  CLD  CAO  CAP  118.04  3.000
 RLM  HAJ  CAJ  CAQ  121.09  3.000
 RLM  HAJ  CAJ  CAO  118.76  3.000
 RLM  CAQ  CAJ  CAO  120.14  3.000
 RLM  NAK  CAQ  CAJ  123.27  3.000
 RLM  NAK  CAQ  CAI  118.55  3.000
 RLM  CAJ  CAQ  CAI  118.17  3.000
 RLM  HAK  NAK  CAM  115.52  3.000
 RLM  HAK  NAK  CAQ  115.16  3.000
 RLM  CAM  NAK  CAQ  125.92  3.000
 RLM  CAH  CAM  CAG  118.21  3.000
 RLM  CAH  CAM  NAK  121.73  3.000
 RLM  CAG  CAM  NAK  120.00  3.000
 RLM  HAG  CAG  CAE  119.16  3.000
 RLM  HAG  CAG  CAM  119.76  3.000
 RLM  CAE  CAG  CAM  121.08  3.000
 RLM  HAE  CAE  CAL  120.42  3.000
 RLM  HAE  CAE  CAG  119.26  3.000
 RLM  CAL  CAE  CAG  120.31  3.000
 RLM  CAF  CAL  OAB  118.08  3.000
 RLM  CAF  CAL  CAE  118.99  3.000
 RLM  OAB  CAL  CAE  122.94  3.000
 RLM  HAB  OAB  CAL  110.24  3.000
 RLM  HAF  CAF  CAH  119.70  3.000
 RLM  HAF  CAF  CAL  119.83  3.000
 RLM  CAH  CAF  CAL  120.45  3.000
 RLM  HAH  CAH  CAF  118.87  3.000
 RLM  HAH  CAH  CAM  120.20  3.000
 RLM  CAF  CAH  CAM  120.92  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
 RLM  CONST_01  CAO  CAP  CAN  CAI    0.00   0.0  0
 RLM  CONST_02  CAO  CAJ  CAQ  CAI    0.00   0.0  0
 RLM  CONST_03  CAJ  CAQ  CAI  CAN    0.00   0.0  0
 RLM  CONST_04  CAJ  CAO  CAP  CAN    0.00   0.0  0
 RLM  CONST_05  CAQ  CAI  CAN  CAP    0.00   0.0  0
 RLM  CONST_06  CAQ  CAJ  CAO  CAP    0.00   0.0  0
 RLM  CONST_07  CAL  CAE  CAG  CAM    0.00   0.0  0
 RLM  CONST_08  CAL  CAF  CAH  CAM    0.00   0.0  0
 RLM  CONST_09  CAF  CAH  CAM  CAG    0.00   0.0  0
 RLM  CONST_10  CAF  CAL  CAE  CAG    0.00   0.0  0
 RLM  CONST_11  CAH  CAM  CAG  CAE    0.00   0.0  0
 RLM  CONST_12  CAH  CAF  CAL  CAE    0.00   0.0  0
 RLM  CONST_13  OAA  CAP  CAN  CAI  180.00   0.0  0
 RLM  CONST_14  NAK  CAQ  CAI  CAN  180.00   0.0  0
 RLM  CONST_15  CLD  CAO  CAP  CAN  180.00   0.0  0
 RLM  CONST_16  CAQ  CAI  CAN  CLC  180.00   0.0  0
 RLM  CONST_17  CAO  CAP  CAN  CLC  180.00   0.0  0
 RLM  CONST_18  CAJ  CAO  CAP  OAA  180.00   0.0  0
 RLM  CONST_19  NAK  CAQ  CAJ  CAO  180.00   0.0  0
 RLM  CONST_20  CAQ  CAJ  CAO  CLD  180.00   0.0  0
 RLM  CONST_21  CAE  CAG  CAM  NAK  180.00   0.0  0
 RLM  CONST_22  CAF  CAH  CAM  NAK  180.00   0.0  0
 RLM  CONST_23  OAB  CAL  CAE  CAG  180.00   0.0  0
 RLM  CONST_24  CAH  CAF  CAL  OAB  180.00   0.0  0
 RLM  CONST_25  HAJ  CAJ  CAQ  CAI  180.00   0.0  0
 RLM  CONST_26  HAI  CAI  CAN  CAP  180.00   0.0  0
 RLM  CONST_27  HAE  CAE  CAG  CAM  180.00   0.0  0
 RLM  CONST_28  HAF  CAF  CAH  CAM  180.00   0.0  0
 RLM  CONST_29  HAH  CAH  CAM  CAG  180.00   0.0  0
 RLM  CONST_30  HAG  CAG  CAE  CAL  180.00   0.0  0
 RLM  Var_01    CAM  NAK  CAQ  CAI  173.67  30.0  2
 RLM  Var_02    CAG  CAM  NAK  CAQ  132.60  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
 RLM  plan-1  CAI  0.020
 RLM  plan-1  CAN  0.020
 RLM  plan-1  CLC  0.020
 RLM  plan-1  CAP  0.020
 RLM  plan-1  OAA  0.020
 RLM  plan-1  CAO  0.020
 RLM  plan-1  CLD  0.020
 RLM  plan-1  CAJ  0.020
 RLM  plan-1  CAQ  0.020
 RLM  plan-1  NAK  0.020
 RLM  plan-1  HAI  0.020
 RLM  plan-1  HAJ  0.020
 RLM  plan-2  NAK  0.020
 RLM  plan-2  CAM  0.020
 RLM  plan-2  CAG  0.020
 RLM  plan-2  CAE  0.020
 RLM  plan-2  CAL  0.020
 RLM  plan-2  OAB  0.020
 RLM  plan-2  CAF  0.020
 RLM  plan-2  CAH  0.020
 RLM  plan-2  HAG  0.020
 RLM  plan-2  HAH  0.020
 RLM  plan-2  HAE  0.020
 RLM  plan-2  HAF  0.020

