# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:51:54 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: [2-(thiophen-2-yl)phenyl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccccc1c2sccc2
#
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
 F69  F69  '[2-(thiophen-2-yl)phenyl]methanol'  ligand  23  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 GRAND
;

data_comp_F69
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
 F69  C1    C  CR6   0   0.068   0.4420   0.6351  -0.0001
 F69  C2    C  CR16  0  -0.283   0.9587   1.9136  -0.2073
 F69  C3    C  CR16  0  -0.255   2.3240   2.1214  -0.3266
 F69  C4    C  CR16  0  -0.247   3.1856   1.0381  -0.2468
 F69  C5    C  CR16  0  -0.290   2.6817  -0.2385  -0.0379
 F69  C6    C  CR6   0   0.018   1.3142  -0.4596   0.0940
 F69  C7    C  CR5   0  -0.251  -1.0159   0.4881   0.1416
 F69  C8    C  CR15  0  -0.209  -1.8241   1.0642   1.0791
 F69  C9    C  CR15  0  -0.183  -3.1983   0.7463   0.9043
 F69  C10   C  CR15  0  -0.465  -3.4159  -0.0613  -0.1691
 F69  S11   S  S2    0   0.215  -1.9529  -0.4370  -0.9766
 F69  C12   C  CH2   0  -0.206   0.7822  -1.8480   0.3426
 F69  O13   O  OH1   0  -0.664   1.8067  -2.6717   0.8379
 F69  H2    H  HCR6  0   0.254   0.2746   2.7494  -0.2820
 F69  H3    H  HCR6  0   0.257   2.7079   3.1203  -0.4875
 F69  H4    H  HCR6  0   0.256   4.2540   1.1827  -0.3425
 F69  H5    H  HCR6  0   0.257   3.3688  -1.0699   0.0333
 F69  H8    H  HCR5  0   0.262  -1.4434   1.6853   1.8781
 F69  H9    H  HCR5  0   0.267  -3.9869   1.1008   1.5525
 F69  H10   H  HCR5  0   0.297  -4.3545  -0.4533  -0.5292
 F69  H12   H  HCH2  0   0.217  -0.0611  -1.7877   1.0428
 F69  H12A  H  HCH2  0   0.222   0.3737  -2.2480  -0.5949
 F69  HO13  H  HOH1  0   0.462   1.4799  -3.5756   0.8481

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
 F69  C7   C1    single    1.472  0.020  1.472
 F69  C1   C6    aromatic  1.403  0.020  1.403
 F69  C1   C2    aromatic  1.394  0.020  1.394
 F69  C2   C3    aromatic  1.386  0.020  1.386
 F69  C2   H2    single    0.930  0.020  1.080
 F69  C3   C4    aromatic  1.387  0.020  1.387
 F69  C3   H3    single    0.930  0.020  1.080
 F69  C5   C4    aromatic  1.388  0.020  1.388
 F69  C4   H4    single    0.930  0.020  1.080
 F69  C6   C5    aromatic  1.391  0.020  1.391
 F69  C5   H5    single    0.930  0.020  1.080
 F69  C12  C6    single    1.508  0.020  1.508
 F69  C8   C7    aromatic  1.365  0.020  1.365
 F69  S11  C7    aromatic  1.727  0.020  1.727
 F69  C9   C8    aromatic  1.421  0.020  1.421
 F69  C8   H8    single    0.930  0.020  1.080
 F69  C9   C10   aromatic  1.361  0.020  1.361
 F69  C9   H9    single    0.930  0.020  1.080
 F69  C10  S11   aromatic  1.713  0.020  1.713
 F69  C10  H10   single    0.930  0.020  1.080
 F69  O13  C12   single    1.405  0.020  1.405
 F69  C12  H12   single    0.970  0.020  1.090
 F69  C12  H12A  single    0.970  0.020  1.090
 F69  O13  HO13  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
 F69  C7    C1   C6   122.10  3.000
 F69  C6    C1   C2   119.67  3.000
 F69  C7    C1   C2   118.22  3.000
 F69  H2    C2   C3   120.04  3.000
 F69  H2    C2   C1   118.94  3.000
 F69  C3    C2   C1   121.02  3.000
 F69  H3    C3   C4   120.62  3.000
 F69  H3    C3   C2   120.04  3.000
 F69  C4    C3   C2   119.34  3.000
 F69  H4    C4   C5   119.64  3.000
 F69  H4    C4   C3   120.26  3.000
 F69  C5    C4   C3   120.10  3.000
 F69  H5    C5   C6   119.76  3.000
 F69  H5    C5   C4   119.10  3.000
 F69  C6    C5   C4   121.14  3.000
 F69  C12   C6   C5   120.58  3.000
 F69  C12   C6   C1   120.69  3.000
 F69  C5    C6   C1   118.73  3.000
 F69  S11   C7   C8   110.45  3.000
 F69  S11   C7   C1   121.89  3.000
 F69  C8    C7   C1   127.60  3.000
 F69  H8    C8   C9   124.04  3.000
 F69  H8    C8   C7   122.78  3.000
 F69  C9    C8   C7   113.17  3.000
 F69  H9    C9   C10  123.45  3.000
 F69  H9    C9   C8   123.95  3.000
 F69  C10   C9   C8   112.60  3.000
 F69  H10   C10  S11  120.40  3.000
 F69  H10   C10  C9   128.16  3.000
 F69  S11   C10  C9   111.44  3.000
 F69  C10   S11  C7    92.33  3.000
 F69  H12A  C12  H12  106.19  3.000
 F69  H12A  C12  O13  111.02  3.000
 F69  H12   C12  O13  111.57  3.000
 F69  H12A  C12  C6   109.03  3.000
 F69  H12   C12  C6   109.01  3.000
 F69  O13   C12  C6   109.93  3.000
 F69  HO13  O13  C12  107.88  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
 F69  CONST_01  C9   C8   C7   C1   180.00   0.0  0
 F69  CONST_02  C10  S11  C7   C1   180.00   0.0  0
 F69  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 F69  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 F69  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 F69  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 F69  CONST_09  C7   C1   C2   C3   180.00   0.0  0
 F69  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 F69  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 F69  CONST_12  C7   C1   C6   C5   180.00   0.0  0
 F69  CONST_15  C10  C9   C8   C7     0.00   0.0  0
 F69  CONST_16  C9   C10  S11  C7     0.00   0.0  0
 F69  CONST_17  C10  S11  C7   C8     0.00   0.0  0
 F69  CONST_18  S11  C10  C9   C8     0.00   0.0  0
 F69  CONST_19  S11  C7   C8   C9     0.00   0.0  0
 F69  CONST_20  C12  C6   C1   C2   180.00   0.0  0
 F69  CONST_21  C12  C6   C5   C4   180.00   0.0  0
 F69  CONST_22  C12  C6   C1   C7     0.00   0.0  0
 F69  CONST_23  H8   C8   C7   C1     0.00   0.0  0
 F69  CONST_24  H5   C5   C6   C1   180.00   0.0  0
 F69  CONST_25  H3   C3   C2   C1   180.00   0.0  0
 F69  CONST_26  H4   C4   C3   C2   180.00   0.0  0
 F69  CONST_27  H2   C2   C3   C4   180.00   0.0  0
 F69  CONST_28  H9   C9   C8   C7   180.00   0.0  0
 F69  CONST_29  H10  C10  S11  C7   180.00   0.0  0
 F69  Var_01    O13  C12  C6   C1  -160.20  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
 F69  plan-1  C1   0.020
 F69  plan-1  C7   0.020
 F69  plan-1  C8   0.020
 F69  plan-1  C9   0.020
 F69  plan-1  C10  0.020
 F69  plan-1  S11  0.020
 F69  plan-1  H8   0.020
 F69  plan-1  H9   0.020
 F69  plan-1  H10  0.020
 F69  plan-2  C1   0.020
 F69  plan-2  C2   0.020
 F69  plan-2  C3   0.020
 F69  plan-2  C4   0.020
 F69  plan-2  C5   0.020
 F69  plan-2  C6   0.020
 F69  plan-2  C7   0.020
 F69  plan-2  C12  0.020
 F69  plan-2  H2   0.020
 F69  plan-2  H3   0.020
 F69  plan-2  H4   0.020
 F69  plan-2  H5   0.020

