# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:25:48 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(2-azanyl-4-chloro-phenoxy)-5-chloro-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cl)ccc1Oc2ccc(Cl)cc2O
#
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
 FB4  FB4  2-(2-azanyl-4-chloro-phenoxy)-5-chloro-phenol  ligand  26  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FB4
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
 FB4  C1    C   CR6   0   0.290  -1.1746  -0.8163   0.6625
 FB4  C2    C   CR6   0   0.218  -1.5378  -1.1330  -0.6583
 FB4  C3    C   CR16  0  -0.280  -2.7451  -0.7049  -1.1370
 FB4  C4    C   CR6   0  -0.050  -3.6081   0.0138  -0.3203
 FB4  C5    C   CR16  0  -0.256  -3.2794   0.3142   0.9918
 FB4  C6    C   CR16  0  -0.363  -2.0452  -0.1029   1.4663
 FB4  O7    O   O2    0  -0.507   0.0283  -1.2513   1.1701
 FB4  C8    C   CR6   0   0.287   1.1465  -0.5647   0.7433
 FB4  C9    C   CR6   0   0.207   2.0102  -1.1946  -0.1588
 FB4  C10   C   CR16  0  -0.263   3.1720  -0.5420  -0.5517
 FB4  C11   C   CR6   0  -0.095   3.4436   0.7301  -0.0636
 FB4  C12   C   CR16  0  -0.076   2.5889   1.3555   0.8311
 FB4  C13   C   CR16  0  -0.359   1.4376   0.6941   1.2348
 FB4  CL14  CL  CL    0  -0.149  -5.1303   0.5340  -0.9591
 FB4  CL15  CL  CL    0  -0.210   4.8843   1.5398  -0.5769
 FB4  N16   N   NH2   0  -0.868   1.6360  -2.4362  -0.6986
 FB4  O17   O   OH1   0  -0.562  -0.7529  -1.7957  -1.5085
 FB4  H3    H   HCR6  0   0.284  -2.9994  -0.9172  -2.1681
 FB4  H5    H   HCR6  0   0.284  -3.9652   0.8693   1.6176
 FB4  H6    H   HCR6  0   0.281  -1.7267   0.1098   2.4805
 FB4  H10   H   HCR6  0   0.294   3.8486  -1.0205  -1.2473
 FB4  H12   H   HCR6  0   0.294   2.8025   2.3412   1.2268
 FB4  H13   H   HCR6  0   0.299   0.7752   1.1693   1.9484
 FB4  HN16  H   HNH2  0   0.414   1.5067  -3.1566   0.0033
 FB4  HN1A  H   HNH2  0   0.409   2.3004  -2.7787  -1.3824
 FB4  HO17  H   HOH1  0   0.476   0.1342  -2.1156  -1.1478

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
 FB4  C1   C2    aromatic  1.406  0.020  1.406
 FB4  C1   C6    aromatic  1.383  0.020  1.383
 FB4  C1   O7    single    1.376  0.020  1.376
 FB4  C2   C3    aromatic  1.368  0.020  1.368
 FB4  C2   O17   single    1.333  0.020  1.333
 FB4  C3   C4    aromatic  1.389  0.020  1.389
 FB4  C4   C5    aromatic  1.386  0.020  1.386
 FB4  C4   CL14  single    1.731  0.020  1.731
 FB4  C5   C6    aromatic  1.386  0.020  1.386
 FB4  O7   C8    single    1.380  0.020  1.380
 FB4  C8   C9    aromatic  1.399  0.020  1.399
 FB4  C8   C13   aromatic  1.382  0.020  1.382
 FB4  C9   C10   aromatic  1.389  0.020  1.389
 FB4  C9   N16   single    1.405  0.020  1.405
 FB4  C10  C11   aromatic  1.389  0.020  1.389
 FB4  C11  C12   aromatic  1.386  0.020  1.386
 FB4  C11  CL15  single    1.731  0.020  1.731
 FB4  C12  C13   aromatic  1.388  0.020  1.388
 FB4  C3   H3    single    0.930  0.020  1.080
 FB4  C5   H5    single    0.930  0.020  1.080
 FB4  C6   H6    single    0.930  0.020  1.080
 FB4  C10  H10   single    0.930  0.020  1.080
 FB4  C12  H12   single    0.930  0.020  1.080
 FB4  C13  H13   single    0.930  0.020  1.080
 FB4  N16  HN16  single    0.890  0.020  1.040
 FB4  N16  HN1A  single    0.890  0.020  1.040
 FB4  O17  HO17  single    0.850  0.020  0.980

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
 FB4  O7    C1   C6    119.93  3.000
 FB4  O7    C1   C2    120.07  3.000
 FB4  C6    C1   C2    119.97  3.000
 FB4  O17   C2   C3    116.88  3.000
 FB4  O17   C2   C1    123.98  3.000
 FB4  C3    C2   C1    119.10  3.000
 FB4  H3    C3   C4    121.04  3.000
 FB4  H3    C3   C2    118.63  3.000
 FB4  C4    C3   C2    120.32  3.000
 FB4  CL14  C4   C5    119.54  3.000
 FB4  CL14  C4   C3    119.02  3.000
 FB4  C5    C4   C3    121.45  3.000
 FB4  H5    C5   C6    121.38  3.000
 FB4  H5    C5   C4    120.57  3.000
 FB4  C6    C5   C4    118.04  3.000
 FB4  H6    C6   C5    121.51  3.000
 FB4  H6    C6   C1    117.38  3.000
 FB4  C5    C6   C1    121.10  3.000
 FB4  C8    O7   C1    115.91  3.000
 FB4  C13   C8   C9    120.62  3.000
 FB4  C13   C8   O7    120.91  3.000
 FB4  C9    C8   O7    118.42  3.000
 FB4  N16   C9   C10   121.96  3.000
 FB4  N16   C9   C8    118.77  3.000
 FB4  C10   C9   C8    119.16  3.000
 FB4  H10   C10  C11   120.57  3.000
 FB4  H10   C10  C9    119.81  3.000
 FB4  C11   C10  C9    119.61  3.000
 FB4  CL15  C11  C12   119.58  3.000
 FB4  CL15  C11  C10   119.14  3.000
 FB4  C12   C11  C10   121.28  3.000
 FB4  H12   C12  C13   119.40  3.000
 FB4  H12   C12  C11   121.64  3.000
 FB4  C13   C12  C11   118.96  3.000
 FB4  H13   C13  C12   119.33  3.000
 FB4  H13   C13  C8    120.32  3.000
 FB4  C12   C13  C8    120.35  3.000
 FB4  HN1A  N16  HN16  108.09  3.000
 FB4  HN1A  N16  C9    112.56  3.000
 FB4  HN16  N16  C9    113.33  3.000
 FB4  HO17  O17  C2    116.54  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
 FB4  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FB4  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FB4  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 FB4  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 FB4  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 FB4  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 FB4  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 FB4  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 FB4  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 FB4  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 FB4  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 FB4  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 FB4  CONST_13  CL14  C4   C3   C2    180.00   0.0  0
 FB4  CONST_14  O7    C1   C2   C3    180.00   0.0  0
 FB4  CONST_15  O17   C2   C3   C4    180.00   0.0  0
 FB4  CONST_16  O7    C1   C6   C5    180.00   0.0  0
 FB4  CONST_17  O17   C2   C1   C6    180.00   0.0  0
 FB4  CONST_18  CL14  C4   C5   C6    180.00   0.0  0
 FB4  CONST_19  C10   C9   C8   O7    180.00   0.0  0
 FB4  CONST_20  C12   C13  C8   O7    180.00   0.0  0
 FB4  CONST_21  CL15  C11  C10  C9    180.00   0.0  0
 FB4  CONST_22  N16   C9   C10  C11   180.00   0.0  0
 FB4  CONST_23  N16   C9   C8   C13   180.00   0.0  0
 FB4  CONST_24  CL15  C11  C12  C13   180.00   0.0  0
 FB4  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 FB4  CONST_26  H5    C5   C6   C1    180.00   0.0  0
 FB4  CONST_27  H6    C6   C1   C2    180.00   0.0  0
 FB4  CONST_28  H10   C10  C9   C8    180.00   0.0  0
 FB4  CONST_29  H12   C12  C13  C8    180.00   0.0  0
 FB4  CONST_30  H13   C13  C8   C9    180.00   0.0  0
 FB4  CONST_32  HN1A  N16  C9   C8    180.00   0.0  0
 FB4  Var_01    C9    C8   O7   C1   -107.38  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
 FB4  plan-1  C1    0.020
 FB4  plan-1  C2    0.020
 FB4  plan-1  C3    0.020
 FB4  plan-1  C4    0.020
 FB4  plan-1  C5    0.020
 FB4  plan-1  C6    0.020
 FB4  plan-1  O7    0.020
 FB4  plan-1  CL14  0.020
 FB4  plan-1  O17   0.020
 FB4  plan-1  H3    0.020
 FB4  plan-1  H5    0.020
 FB4  plan-1  H6    0.020
 FB4  plan-2  O7    0.020
 FB4  plan-2  C8    0.020
 FB4  plan-2  C9    0.020
 FB4  plan-2  C10   0.020
 FB4  plan-2  C11   0.020
 FB4  plan-2  C12   0.020
 FB4  plan-2  C13   0.020
 FB4  plan-2  CL15  0.020
 FB4  plan-2  N16   0.020
 FB4  plan-2  H10   0.020
 FB4  plan-2  H12   0.020
 FB4  plan-2  H13   0.020
 FB4  plan-3  C9    0.020
 FB4  plan-3  N16   0.020
 FB4  plan-3  HN16  0.020
 FB4  plan-3  HN1A  0.020

