# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 05:32:31 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-[4,7-bis(chloranyl)-1H-indol-3-yl]prop-2-yn-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC#Cc1c[nH]c2c(Cl)ccc(Cl)c12
#
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
 MFZ  MFZ  3-[4,7-bis(chloranyl)-1H-indol-3-yl]prop-2-yn-1-ol  ligand  22  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MFZ
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
 MFZ  O1   O   OH1   0  -0.662   5.2120   0.2176  -0.0246
 MFZ  C2   C   CH2   0  -0.341   4.7253  -1.1042  -0.0346
 MFZ  C3   C   CSP   0  -0.106   3.2670  -1.0781  -0.0135
 MFZ  C4   C   CSP   0   0.214   2.0626  -1.0757  -0.0003
 MFZ  C5   C   CR5   0  -0.152   0.6480  -1.1155   0.0155
 MFZ  C6   C   CR15  0  -0.053  -0.1073  -2.2637   0.0425
 MFZ  N7   N   NR15  0  -0.673  -1.4252  -1.9509   0.0470
 MFZ  C9   C   CR56  0   0.461  -1.5723  -0.5991   0.0228
 MFZ  C10  C   CR6   0  -0.112  -2.7259   0.1789   0.0154
 MFZ  CL1  CL  CL    0  -0.109  -4.2699  -0.5922   0.0410
 MFZ  C12  C   CR16  0  -0.276  -2.5997   1.5488  -0.0129
 MFZ  C13  C   CR16  0  -0.244  -1.3306   2.1430  -0.0328
 MFZ  C14  C   CR6   0  -0.254  -0.1894   1.3704  -0.0249
 MFZ  CL2  CL  CL    0  -0.120   1.3616   2.1300  -0.0487
 MFZ  C16  C   CR56  0   0.202  -0.2848  -0.0231   0.0023
 MFZ  HO1  H   HOH1  0   0.462   6.1732   0.1683  -0.0281
 MFZ  H2   H   HCH2  0   0.233   5.0542  -1.6555  -0.9252
 MFZ  H2A  H   HCH2  0   0.234   5.0791  -1.6778   0.8321
 MFZ  H6   H   HCR5  0   0.302   0.2203  -3.2901   0.0592
 MFZ  HN7  H   HNR5  0   0.423  -2.1755  -2.6229   0.0651
 MFZ  H12  H   HCR6  0   0.287  -3.4793   2.1770  -0.0208
 MFZ  H13  H   HCR6  0   0.284  -1.2560   3.2213  -0.0542

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
 MFZ  O1   C2   single    1.409  0.020  1.409
 MFZ  O1   HO1  single    0.850  0.020  0.980
 MFZ  C2   C3   single    1.459  0.020  1.459
 MFZ  C2   H2   single    0.970  0.020  1.090
 MFZ  C2   H2A  single    0.970  0.020  1.090
 MFZ  C3   C4   triple    1.205  0.020  1.205
 MFZ  C4   C5   single    1.415  0.020  1.415
 MFZ  C5   C6   aromatic  1.375  0.020  1.375
 MFZ  C5   C16  aromatic  1.436  0.020  1.436
 MFZ  C6   N7   aromatic  1.355  0.020  1.355
 MFZ  C6   H6   single    0.930  0.020  1.080
 MFZ  N7   C9   aromatic  1.360  0.020  1.360
 MFZ  N7   HN7  single    0.860  0.020  1.020
 MFZ  C9   C10  aromatic  1.391  0.020  1.391
 MFZ  C9   C16  aromatic  1.411  0.020  1.411
 MFZ  C10  CL1  single    1.726  0.020  1.726
 MFZ  C10  C12  aromatic  1.376  0.020  1.376
 MFZ  C12  C13  aromatic  1.401  0.020  1.401
 MFZ  C12  H12  single    0.930  0.020  1.080
 MFZ  C13  C14  aromatic  1.378  0.020  1.378
 MFZ  C13  H13  single    0.930  0.020  1.080
 MFZ  C14  CL2  single    1.727  0.020  1.727
 MFZ  C14  C16  aromatic  1.397  0.020  1.397

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
 MFZ  HO1  O1   C2   107.28  3.000
 MFZ  H2A  C2   H2   106.35  3.000
 MFZ  H2A  C2   C3   108.67  3.000
 MFZ  H2   C2   C3   108.68  3.000
 MFZ  H2A  C2   O1   111.92  3.000
 MFZ  H2   C2   O1   111.93  3.000
 MFZ  C3   C2   O1   109.18  3.000
 MFZ  C4   C3   C2   180.00  3.000
 MFZ  C5   C4   C3   180.00  3.000
 MFZ  C16  C5   C6   106.18  3.000
 MFZ  C16  C5   C4   128.87  3.000
 MFZ  C6   C5   C4   124.95  3.000
 MFZ  H6   C6   N7   121.04  3.000
 MFZ  H6   C6   C5   128.97  3.000
 MFZ  N7   C6   C5   109.98  3.000
 MFZ  HN7  N7   C9   125.65  3.000
 MFZ  HN7  N7   C6   124.80  3.000
 MFZ  C9   N7   C6   109.55  3.000
 MFZ  C16  C9   C10  121.89  3.000
 MFZ  C16  C9   N7   107.90  3.000
 MFZ  C10  C9   N7   130.21  3.000
 MFZ  C12  C10  CL1  121.81  3.000
 MFZ  C12  C10  C9   118.73  3.000
 MFZ  CL1  C10  C9   119.46  3.000
 MFZ  H12  C12  C13  119.36  3.000
 MFZ  H12  C12  C10  120.27  3.000
 MFZ  C13  C12  C10  120.36  3.000
 MFZ  H13  C13  C14  120.14  3.000
 MFZ  H13  C13  C12  119.06  3.000
 MFZ  C14  C13  C12  120.80  3.000
 MFZ  C16  C14  CL2  120.02  3.000
 MFZ  C16  C14  C13  120.18  3.000
 MFZ  CL2  C14  C13  119.80  3.000
 MFZ  C14  C16  C9   118.03  3.000
 MFZ  C14  C16  C5   135.59  3.000
 MFZ  C9   C16  C5   106.38  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
 MFZ  CONST_01  C9   N7   C6   C5     0.00   0.0  0
 MFZ  CONST_02  N7   C9   C16  C5     0.00   0.0  0
 MFZ  CONST_03  C10  C9   C16  C5   180.00   0.0  0
 MFZ  CONST_04  C13  C14  C16  C5   180.00   0.0  0
 MFZ  CONST_05  C9   C16  C5   C6     0.00   0.0  0
 MFZ  CONST_06  C14  C16  C5   C6   180.00   0.0  0
 MFZ  CONST_07  C10  C9   N7   C6   180.00   0.0  0
 MFZ  CONST_08  C16  C9   N7   C6     0.00   0.0  0
 MFZ  CONST_09  C16  C5   C6   N7     0.00   0.0  0
 MFZ  CONST_10  C12  C10  C9   N7   180.00   0.0  0
 MFZ  CONST_11  C14  C16  C9   N7   180.00   0.0  0
 MFZ  CONST_12  C13  C12  C10  C9     0.00   0.0  0
 MFZ  CONST_13  C13  C14  C16  C9     0.00   0.0  0
 MFZ  CONST_14  C14  C16  C9   C10    0.00   0.0  0
 MFZ  CONST_15  C14  C13  C12  C10    0.00   0.0  0
 MFZ  CONST_16  C16  C9   C10  C12    0.00   0.0  0
 MFZ  CONST_17  C16  C14  C13  C12    0.00   0.0  0
 MFZ  CONST_18  N7   C6   C5   C4   180.00   0.0  0
 MFZ  CONST_19  C9   C16  C5   C4   180.00   0.0  0
 MFZ  CONST_20  C14  C16  C5   C4     0.00   0.0  0
 MFZ  CONST_21  CL2  C14  C16  C5     0.00   0.0  0
 MFZ  CONST_22  CL1  C10  C9   N7     0.00   0.0  0
 MFZ  CONST_23  CL2  C14  C16  C9   180.00   0.0  0
 MFZ  CONST_24  C16  C9   C10  CL1  180.00   0.0  0
 MFZ  CONST_25  C13  C12  C10  CL1  180.00   0.0  0
 MFZ  CONST_26  CL2  C14  C13  C12  180.00   0.0  0
 MFZ  CONST_27  HN7  N7   C6   C5   180.00   0.0  0
 MFZ  CONST_28  H6   C6   N7   C9   180.00   0.0  0
 MFZ  CONST_29  H12  C12  C10  C9   180.00   0.0  0
 MFZ  CONST_30  H13  C13  C12  C10  180.00   0.0  0
 MFZ  Var_01    H2   C2   C3   C4    46.06  30.0  1

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
 MFZ  plan-1  C3   0.020
 MFZ  plan-1  C4   0.020
 MFZ  plan-1  C5   0.020
 MFZ  plan-1  C6   0.020
 MFZ  plan-1  N7   0.020
 MFZ  plan-1  C9   0.020
 MFZ  plan-1  C10  0.020
 MFZ  plan-1  CL1  0.020
 MFZ  plan-1  C12  0.020
 MFZ  plan-1  C13  0.020
 MFZ  plan-1  C14  0.020
 MFZ  plan-1  CL2  0.020
 MFZ  plan-1  C16  0.020
 MFZ  plan-1  H6   0.020
 MFZ  plan-1  HN7  0.020
 MFZ  plan-1  H12  0.020
 MFZ  plan-1  H13  0.020

