# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:57:52 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (4-pyrrol-1-ylphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)n2cccc2
#
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
 F4K  F4K  (4-pyrrol-1-ylphenyl)methanol  ligand  24  13  .  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_F4K
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
 F4K  C10  C  CR15  0  -0.064  -2.6483   1.0404  -0.4935
 F4K  C13  C  CR15  0  -0.066  -2.7202  -1.0340   0.3260
 F4K  C03  C  CR6   0   0.079   2.3031  -0.0255   0.3028
 F4K  C04  C  CR16  0  -0.279   1.6058  -1.1861  -0.0171
 F4K  C05  C  CR16  0  -0.303   0.2254  -1.1851  -0.1385
 F4K  C06  C  CR6   0   0.368  -0.4872  -0.0094   0.0751
 F4K  C07  C  CR16  0  -0.303   0.1953   1.1589   0.3992
 F4K  C08  C  CR16  0  -0.280   1.5777   1.1451   0.4980
 F4K  C11  C  CR15  0  -0.364  -3.9647   0.6729  -0.4355
 F4K  C12  C  CR15  0  -0.363  -4.0105  -0.6466   0.0891
 F4K  N09  N  NR5   0  -0.530  -1.8901  -0.0029  -0.0295
 F4K  O01  O  OH1   0  -0.667   4.3068   0.2461  -0.9159
 F4K  H1   H  HCR5  0   0.283  -2.1889   1.9451  -0.8553
 F4K  H2   H  HCR5  0   0.283  -2.3307  -1.9452   0.7487
 F4K  H3   H  HCH2  0   0.209   4.1318   0.7271   1.1022
 F4K  H4   H  HCH2  0   0.210   4.1473  -0.9992   0.7446
 F4K  H5   H  HCR6  0   0.259   2.1475  -2.1095  -0.1838
 F4K  H6   H  HCR6  0   0.275  -0.2898  -2.0957  -0.4147
 F4K  H7   H  HCR6  0   0.275  -0.3478   2.0745   0.5939
 F4K  H8   H  HCR6  0   0.259   2.0947   2.0615   0.7559
 F4K  H9   H  HCR5  0   0.246  -4.8023   1.2798  -0.7411
 F4K  H10  H  HCR5  0   0.247  -4.8906  -1.2398   0.2806
 F4K  H11  H  HOH1  0   0.455   5.2675   0.2269  -0.8649
 F4K  C02  C  CH2   0  -0.228   3.8018  -0.0260   0.3766

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
 F4K  C11  C10  aromatic  1.368  0.020  1.368
 F4K  C11  C12  aromatic  1.421  0.020  1.421
 F4K  C10  N09  aromatic  1.371  0.020  1.371
 F4K  C12  C13  aromatic  1.368  0.020  1.368
 F4K  N09  C13  aromatic  1.371  0.020  1.371
 F4K  N09  C06  single    1.407  0.020  1.407
 F4K  C07  C06  aromatic  1.391  0.020  1.391
 F4K  C07  C08  aromatic  1.386  0.020  1.386
 F4K  C06  C05  aromatic  1.391  0.020  1.391
 F4K  C08  C03  aromatic  1.391  0.020  1.391
 F4K  C05  C04  aromatic  1.386  0.020  1.386
 F4K  C03  C04  aromatic  1.391  0.020  1.391
 F4K  C03  C02  single    1.500  0.020  1.500
 F4K  C02  O01  single    1.414  0.020  1.414
 F4K  C10  H1   single    0.930  0.020  1.080
 F4K  C13  H2   single    0.930  0.020  1.080
 F4K  C02  H3   single    0.970  0.020  1.090
 F4K  C02  H4   single    0.970  0.020  1.090
 F4K  C04  H5   single    0.930  0.020  1.080
 F4K  C05  H6   single    0.930  0.020  1.080
 F4K  C07  H7   single    0.930  0.020  1.080
 F4K  C08  H8   single    0.930  0.020  1.080
 F4K  C11  H9   single    0.930  0.020  1.080
 F4K  C12  H10  single    0.930  0.020  1.080
 F4K  O01  H11  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
 F4K  H1   C10  N09  121.14  3.000
 F4K  H1   C10  C11  130.56  3.000
 F4K  N09  C10  C11  108.27  3.000
 F4K  H2   C13  N09  121.27  3.000
 F4K  H2   C13  C12  130.44  3.000
 F4K  N09  C13  C12  108.26  3.000
 F4K  C08  C03  C04  118.22  3.000
 F4K  C04  C03  C02  120.77  3.000
 F4K  C08  C03  C02  120.95  3.000
 F4K  H5   C04  C05  119.02  3.000
 F4K  H5   C04  C03  119.72  3.000
 F4K  C05  C04  C03  121.26  3.000
 F4K  H6   C05  C06  120.43  3.000
 F4K  H6   C05  C04  119.74  3.000
 F4K  C06  C05  C04  119.83  3.000
 F4K  N09  C06  C07  120.17  3.000
 F4K  C07  C06  C05  119.61  3.000
 F4K  N09  C06  C05  120.22  3.000
 F4K  H7   C07  C08  119.75  3.000
 F4K  H7   C07  C06  120.40  3.000
 F4K  C08  C07  C06  119.84  3.000
 F4K  H8   C08  C07  118.99  3.000
 F4K  H8   C08  C03  119.76  3.000
 F4K  C07  C08  C03  121.24  3.000
 F4K  H9   C11  C12  127.02  3.000
 F4K  H9   C11  C10  125.75  3.000
 F4K  C12  C11  C10  107.23  3.000
 F4K  H10  C12  C11  127.06  3.000
 F4K  H10  C12  C13  125.68  3.000
 F4K  C11  C12  C13  107.25  3.000
 F4K  C06  N09  C13  125.53  3.000
 F4K  C06  N09  C10  125.47  3.000
 F4K  C13  N09  C10  108.99  3.000
 F4K  H11  O01  C02  107.72  3.000
 F4K  H4   C02  H3   107.01  3.000
 F4K  H4   C02  O01  111.41  3.000
 F4K  H3   C02  O01  111.42  3.000
 F4K  H4   C02  C03  109.36  3.000
 F4K  H3   C02  C03  109.44  3.000
 F4K  O01  C02  C03  108.16  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
 F4K  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 F4K  CONST_02  C12  C13  N09  C10    0.00   0.0  0
 F4K  CONST_05  C11  C10  N09  C13    0.00   0.0  0
 F4K  CONST_08  C06  C07  C08  C03    0.00   0.0  0
 F4K  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 F4K  CONST_10  N09  C06  C05  C04  180.00   0.0  0
 F4K  CONST_11  C07  C06  C05  C04    0.00   0.0  0
 F4K  CONST_12  C07  C08  C03  C04    0.00   0.0  0
 F4K  CONST_13  C08  C07  C06  C05    0.00   0.0  0
 F4K  CONST_14  C08  C03  C04  C05    0.00   0.0  0
 F4K  CONST_15  C11  C10  N09  C06  180.00   0.0  0
 F4K  CONST_16  C12  C13  N09  C06  180.00   0.0  0
 F4K  CONST_17  N09  C06  C07  C08  180.00   0.0  0
 F4K  CONST_18  N09  C13  C12  C11    0.00   0.0  0
 F4K  CONST_19  N09  C10  C11  C12    0.00   0.0  0
 F4K  CONST_20  C07  C08  C03  C02  180.00   0.0  0
 F4K  CONST_21  C05  C04  C03  C02  180.00   0.0  0
 F4K  CONST_22  H10  C12  C11  C10  180.00   0.0  0
 F4K  CONST_23  H2   C13  N09  C10  180.00   0.0  0
 F4K  CONST_24  H9   C11  C12  C13  180.00   0.0  0
 F4K  CONST_25  H1   C10  N09  C13  180.00   0.0  0
 F4K  CONST_26  H7   C07  C08  C03  180.00   0.0  0
 F4K  CONST_27  H6   C05  C04  C03  180.00   0.0  0
 F4K  CONST_28  H8   C08  C03  C04  180.00   0.0  0
 F4K  CONST_29  H5   C04  C05  C06  180.00   0.0  0
 F4K  Var_01    O01  C02  C03  C04   87.88  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
 F4K  plan-1  C10  0.020
 F4K  plan-1  C13  0.020
 F4K  plan-1  C06  0.020
 F4K  plan-1  C11  0.020
 F4K  plan-1  C12  0.020
 F4K  plan-1  N09  0.020
 F4K  plan-1  H1   0.020
 F4K  plan-1  H2   0.020
 F4K  plan-1  H9   0.020
 F4K  plan-1  H10  0.020
 F4K  plan-2  C03  0.020
 F4K  plan-2  C04  0.020
 F4K  plan-2  C05  0.020
 F4K  plan-2  C06  0.020
 F4K  plan-2  C07  0.020
 F4K  plan-2  C08  0.020
 F4K  plan-2  N09  0.020
 F4K  plan-2  H5   0.020
 F4K  plan-2  H6   0.020
 F4K  plan-2  H7   0.020
 F4K  plan-2  H8   0.020
 F4K  plan-2  C02  0.020

