# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:55:55 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2,4-dichloro-6-(3,4,5-trichloro-1H-pyrrol-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(Cl)cc1c2[nH]c(Cl)c(Cl)c2Cl
#
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
 IA2  IA2  2,4-dichloro-6-(3,4,5-trichloro-1H-pyrrol-2-yl)phenol  ligand  21  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IA2
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
 IA2  CL18  CL  CL    0  -0.065  -3.9224  -2.0336   1.1629
 IA2  C10   C   CR5   0   0.245  -2.7267  -1.0032   0.5482
 IA2  C9    C   CR5   0  -0.006  -2.8715   0.1535  -0.1711
 IA2  CL17  CL  CL    0  -0.105  -4.3342   0.8554  -0.6813
 IA2  C8    C   CR5   0  -0.132  -1.5698   0.6409  -0.4203
 IA2  CL16  CL  CL    0  -0.117  -1.2042   2.0197  -1.3501
 IA2  C7    C   CR5   0   0.423  -0.6730  -0.2282   0.1538
 IA2  C4    C   CR6   0  -0.079   0.7873  -0.2525   0.1508
 IA2  C5    C   CR16  0  -0.234   1.4549  -1.3974  -0.2741
 IA2  C6    C   CR6   0  -0.060   2.8370  -1.4433  -0.2633
 IA2  CL13  CL  CL    0  -0.118   3.6512  -2.8722  -0.8004
 IA2  C3    C   CR6   0   0.411   1.5170   0.8555   0.6005
 IA2  C2    C   CR6   0  -0.161   2.9108   0.7801   0.5809
 IA2  N1    N   NR15  0  -0.654  -1.4060  -1.2259   0.7310
 IA2  CL14  CL  CL    0  -0.096   3.8181   2.1466   1.1335
 IA2  C1    C   CR16  0  -0.175   3.5797  -0.3539   0.1574
 IA2  O12   O   OH1   0  -0.587   0.8441   1.9155   1.0467
 IA2  H1    H   HNR5  0   0.436  -1.0187  -1.9826   1.2755
 IA2  H5    H   HCR6  0   0.293   0.8870  -2.2458  -0.6317
 IA2  H12   H   HOH1  0   0.476   1.4411   2.6339   1.2944
 IA2  HA    H   HCR6  0   0.309   4.6605  -0.3810   0.1596

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
 IA2  CL18  C10   single    1.694  0.020  1.694
 IA2  C10   C9    aromatic  1.370  0.020  1.370
 IA2  C10   N1    aromatic  1.352  0.020  1.352
 IA2  C9    CL17  single    1.701  0.020  1.701
 IA2  C9    C8    aromatic  1.412  0.020  1.412
 IA2  C8    CL16  single    1.703  0.020  1.703
 IA2  C8    C7    aromatic  1.375  0.020  1.375
 IA2  C7    C4    single    1.460  0.020  1.460
 IA2  C7    N1    aromatic  1.366  0.020  1.366
 IA2  C4    C3    aromatic  1.401  0.020  1.401
 IA2  C4    C5    aromatic  1.392  0.020  1.392
 IA2  C3    C2    aromatic  1.396  0.020  1.396
 IA2  C3    O12   single    1.332  0.020  1.332
 IA2  C2    CL14  single    1.731  0.020  1.731
 IA2  C2    C1    aromatic  1.383  0.020  1.383
 IA2  C5    C6    aromatic  1.383  0.020  1.383
 IA2  C6    CL13  single    1.730  0.020  1.730
 IA2  C6    C1    aromatic  1.384  0.020  1.384
 IA2  N1    H1    single    0.860  0.020  1.020
 IA2  C5    H5    single    0.930  0.020  1.080
 IA2  O12   H12   single    0.850  0.020  0.980
 IA2  C1    HA    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
 IA2  N1    C10  C9    108.27  3.000
 IA2  N1    C10  CL18  122.71  3.000
 IA2  C9    C10  CL18  129.02  3.000
 IA2  C8    C9   CL17  126.69  3.000
 IA2  C8    C9   C10   106.66  3.000
 IA2  CL17  C9   C10   126.65  3.000
 IA2  C7    C8   CL16  126.87  3.000
 IA2  C7    C8   C9    108.03  3.000
 IA2  CL16  C8   C9    125.02  3.000
 IA2  N1    C7   C4    121.69  3.000
 IA2  N1    C7   C8    106.75  3.000
 IA2  C4    C7   C8    131.45  3.000
 IA2  C3    C4   C5    119.92  3.000
 IA2  C5    C4   C7    119.60  3.000
 IA2  C3    C4   C7    120.46  3.000
 IA2  H5    C5   C6    120.08  3.000
 IA2  H5    C5   C4    119.62  3.000
 IA2  C6    C5   C4    120.29  3.000
 IA2  C1    C6   CL13  119.47  3.000
 IA2  C1    C6   C5    120.83  3.000
 IA2  CL13  C6   C5    119.69  3.000
 IA2  O12   C3   C2    123.50  3.000
 IA2  O12   C3   C4    118.27  3.000
 IA2  C2    C3   C4    118.22  3.000
 IA2  C1    C2   CL14  119.44  3.000
 IA2  C1    C2   C3    122.10  3.000
 IA2  CL14  C2   C3    118.44  3.000
 IA2  H1    N1   C7    124.72  3.000
 IA2  H1    N1   C10   124.84  3.000
 IA2  C7    N1   C10   110.29  3.000
 IA2  HA    C1   C2    120.23  3.000
 IA2  HA    C1   C6    121.15  3.000
 IA2  C2    C1   C6    118.62  3.000
 IA2  H12   O12  C3    111.42  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
 IA2  CONST_01  C7    C8   C9   C10     0.00  0.0  0
 IA2  CONST_02  C8    C7   N1   C10     0.00  0.0  0
 IA2  CONST_03  C4    C7   N1   C10   180.00  0.0  0
 IA2  CONST_04  C7    N1   C10  C9      0.00  0.0  0
 IA2  CONST_05  C4    C7   C8   C9    180.00  0.0  0
 IA2  CONST_06  N1    C7   C8   C9      0.00  0.0  0
 IA2  CONST_07  N1    C10  C9   C8      0.00  0.0  0
 IA2  CONST_10  C2    C3   C4   C7    180.00  0.0  0
 IA2  CONST_11  C6    C5   C4   C7    180.00  0.0  0
 IA2  CONST_12  C1    C2   C3   C4      0.00  0.0  0
 IA2  CONST_13  C1    C6   C5   C4      0.00  0.0  0
 IA2  CONST_15  C2    C3   C4   C5      0.00  0.0  0
 IA2  CONST_16  C2    C1   C6   C5      0.00  0.0  0
 IA2  CONST_17  C3    C4   C5   C6      0.00  0.0  0
 IA2  CONST_18  C3    C2   C1   C6      0.00  0.0  0
 IA2  CONST_20  C8    C9   C10  CL18  180.00  0.0  0
 IA2  CONST_21  C7    N1   C10  CL18  180.00  0.0  0
 IA2  CONST_22  CL16  C8   C9   C10   180.00  0.0  0
 IA2  CONST_23  N1    C10  C9   CL17  180.00  0.0  0
 IA2  CONST_24  C7    C8   C9   CL17  180.00  0.0  0
 IA2  CONST_25  C4    C7   C8   CL16    0.00  0.0  0
 IA2  CONST_26  N1    C7   C8   CL16  180.00  0.0  0
 IA2  CONST_27  O12   C3   C4   C7      0.00  0.0  0
 IA2  CONST_28  CL14  C2   C3   C4    180.00  0.0  0
 IA2  CONST_29  CL13  C6   C5   C4    180.00  0.0  0
 IA2  CONST_30  O12   C3   C4   C5    180.00  0.0  0
 IA2  CONST_31  CL14  C2   C1   C6    180.00  0.0  0
 IA2  CONST_32  C2    C1   C6   CL13  180.00  0.0  0
 IA2  CONST_33  O12   C3   C2   C1    180.00  0.0  0
 IA2  CONST_34  H1    N1   C10  C9    180.00  0.0  0
 IA2  CONST_35  H5    C5   C4   C7      0.00  0.0  0
 IA2  CONST_36  HA    C1   C6   C5    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
 IA2  plan-1  CL18  0.020
 IA2  plan-1  C10   0.020
 IA2  plan-1  C9    0.020
 IA2  plan-1  CL17  0.020
 IA2  plan-1  C8    0.020
 IA2  plan-1  CL16  0.020
 IA2  plan-1  C7    0.020
 IA2  plan-1  C4    0.020
 IA2  plan-1  N1    0.020
 IA2  plan-1  H1    0.020
 IA2  plan-2  C7    0.020
 IA2  plan-2  C4    0.020
 IA2  plan-2  C5    0.020
 IA2  plan-2  C6    0.020
 IA2  plan-2  CL13  0.020
 IA2  plan-2  C3    0.020
 IA2  plan-2  C2    0.020
 IA2  plan-2  CL14  0.020
 IA2  plan-2  C1    0.020
 IA2  plan-2  O12   0.020
 IA2  plan-2  H5    0.020
 IA2  plan-2  HA    0.020

