# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:38:22 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](COCc1ccccc1F)CN2CCCC2
#
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
 F7L  F7L  (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol  ligand  38  18  .  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_F7L
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
 F7L  O1    O  OH1   0  -0.653  -1.4701  -0.9591   0.9603
 F7L  C2    C  CH1   0  -0.022  -1.5706   0.0397  -0.0303
 F7L  C3    C  CH2   0  -0.139  -0.3675   0.9724   0.0027
 F7L  O4    O  O2    0  -0.485   0.8057   0.2138  -0.1362
 F7L  C5    C  CH2   0  -0.135   1.9683   0.9829  -0.0413
 F7L  C6    C  CR6   0  -0.171   3.1729   0.0873  -0.1344
 F7L  C7    C  CR16  0  -0.290   3.0863  -1.2912  -0.3018
 F7L  C8    C  CR16  0  -0.255   4.2308  -2.0761  -0.3794
 F7L  C9    C  CR16  0  -0.253   5.4860  -1.4936  -0.2901
 F7L  C10   C  CR16  0  -0.403   5.5999  -0.1196  -0.1212
 F7L  C11   C  CR6   0   0.528   4.4460   0.6321  -0.0491
 F7L  F12   F  F     0  -0.314   4.5537   1.9651   0.1138
 F7L  C13   C  CH2   0  -0.287  -2.8531   0.8611   0.0623
 F7L  N14   N  NR5   0  -0.433  -4.0566   0.1293  -0.2589
 F7L  C15   C  CH2   0  -0.275  -5.1912   1.0063  -0.5014
 F7L  C16   C  CH2   0  -0.463  -6.3763   0.0503  -0.5789
 F7L  C17   C  CH2   0  -0.469  -5.9678  -1.1206   0.3382
 F7L  C18   C  CH2   0  -0.276  -4.5290  -0.7988   0.7590
 F7L  HO1   H  HOH1  0   0.441  -1.5271  -0.5377   1.8252
 F7L  H2    H  HCH1  0   0.230  -1.5759  -0.4912  -0.9878
 F7L  H3    H  HCH2  0   0.208  -0.4521   1.7117  -0.8057
 F7L  H3A   H  HCH2  0   0.201  -0.3575   1.5356   0.9498
 F7L  H5    H  HCH2  0   0.226   2.0052   1.7397  -0.8390
 F7L  H5A   H  HCH2  0   0.225   1.9925   1.5372   0.9088
 F7L  H7    H  HCR6  0   0.265   2.1149  -1.7603  -0.3712
 F7L  H8    H  HCR6  0   0.259   4.1370  -3.1461  -0.5081
 F7L  H9    H  HCR6  0   0.266   6.3786  -2.1015  -0.3508
 F7L  H10   H  HCR6  0   0.278   6.5670   0.3602  -0.0453
 F7L  H13   H  HCH2  0   0.193  -2.9136   1.3305   1.0635
 F7L  H13A  H  HCH2  0   0.236  -2.7721   1.6841  -0.6535
 F7L  H15   H  HCH2  0   0.189  -5.3340   1.7243   0.3251
 F7L  H15A  H  HCH2  0   0.232  -5.0458   1.5887  -1.4140
 F7L  H16   H  HCH2  0   0.232  -7.3033   0.5297  -0.2656
 F7L  H16A  H  HCH2  0   0.232  -6.5216  -0.2946  -1.6032
 F7L  H17   H  HCH2  0   0.232  -6.6172  -1.2089   1.2086
 F7L  H17A  H  HCH2  0   0.233  -6.0183  -2.0698  -0.1958
 F7L  H18   H  HCH2  0   0.235  -3.8990  -1.6839   0.8178
 F7L  H18A  H  HCH2  0   0.185  -4.5231  -0.3275   1.7569

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
 F7L  O1   C2    single    1.410  0.020  1.410
 F7L  C2   C3    single    1.523  0.020  1.523
 F7L  C2   C13   single    1.526  0.020  1.526
 F7L  C3   O4    single    1.404  0.020  1.404
 F7L  O4   C5    single    1.397  0.020  1.397
 F7L  C5   C6    single    1.504  0.020  1.504
 F7L  C6   C7    aromatic  1.391  0.020  1.391
 F7L  C6   C11   aromatic  1.387  0.020  1.387
 F7L  C7   C8    aromatic  1.390  0.020  1.390
 F7L  C8   C9    aromatic  1.387  0.020  1.387
 F7L  C9   C10   aromatic  1.389  0.020  1.389
 F7L  C10  C11   aromatic  1.379  0.020  1.379
 F7L  C11  F12   single    1.347  0.020  1.347
 F7L  C13  N14   single    1.445  0.020  1.445
 F7L  N14  C15   single    1.454  0.020  1.454
 F7L  N14  C18   single    1.456  0.020  1.456
 F7L  C15  C16   single    1.525  0.020  1.525
 F7L  C16  C17   single    1.542  0.020  1.542
 F7L  C17  C18   single    1.533  0.020  1.533
 F7L  O1   HO1   single    0.850  0.020  0.980
 F7L  C2   H2    single    0.970  0.020  1.090
 F7L  C3   H3    single    0.970  0.020  1.090
 F7L  C3   H3A   single    0.970  0.020  1.090
 F7L  C5   H5    single    0.970  0.020  1.090
 F7L  C5   H5A   single    0.970  0.020  1.090
 F7L  C7   H7    single    0.930  0.020  1.080
 F7L  C8   H8    single    0.930  0.020  1.080
 F7L  C9   H9    single    0.930  0.020  1.080
 F7L  C10  H10   single    0.930  0.020  1.080
 F7L  C13  H13   single    0.970  0.020  1.090
 F7L  C13  H13A  single    0.970  0.020  1.090
 F7L  C15  H15   single    0.970  0.020  1.090
 F7L  C15  H15A  single    0.970  0.020  1.090
 F7L  C16  H16   single    0.970  0.020  1.090
 F7L  C16  H16A  single    0.970  0.020  1.090
 F7L  C17  H17   single    0.970  0.020  1.090
 F7L  C17  H17A  single    0.970  0.020  1.090
 F7L  C18  H18   single    0.970  0.020  1.090
 F7L  C18  H18A  single    0.970  0.020  1.090

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
 F7L  HO1   O1   C2   108.45  3.000
 F7L  H2    C2   C13  108.06  3.000
 F7L  H2    C2   C3   108.66  3.000
 F7L  C13   C2   C3   109.46  3.000
 F7L  H2    C2   O1   105.73  3.000
 F7L  C13   C2   O1   113.48  3.000
 F7L  C3    C2   O1   111.24  3.000
 F7L  H3A   C3   H3   106.81  3.000
 F7L  H3A   C3   O4   110.71  3.000
 F7L  H3    C3   O4   110.80  3.000
 F7L  H3A   C3   C2   109.81  3.000
 F7L  H3    C3   C2   109.59  3.000
 F7L  O4    C3   C2   109.09  3.000
 F7L  C5    O4   C3   113.03  3.000
 F7L  H5A   C5   H5   106.19  3.000
 F7L  H5A   C5   C6   109.62  3.000
 F7L  H5    C5   C6   109.75  3.000
 F7L  H5A   C5   O4   110.75  3.000
 F7L  H5    C5   O4   110.94  3.000
 F7L  C6    C5   O4   109.54  3.000
 F7L  C11   C6   C7   116.98  3.000
 F7L  C11   C6   C5   119.82  3.000
 F7L  C7    C6   C5   123.20  3.000
 F7L  H7    C7   C8   119.42  3.000
 F7L  H7    C7   C6   119.58  3.000
 F7L  C8    C7   C6   121.00  3.000
 F7L  H8    C8   C9   120.11  3.000
 F7L  H8    C8   C7   119.59  3.000
 F7L  C9    C8   C7   120.30  3.000
 F7L  H9    C9   C10  119.68  3.000
 F7L  H9    C9   C8   120.48  3.000
 F7L  C10   C9   C8   119.84  3.000
 F7L  H10   C10  C11  120.16  3.000
 F7L  H10   C10  C9   121.35  3.000
 F7L  C11   C10  C9   118.49  3.000
 F7L  F12   C11  C10  118.61  3.000
 F7L  F12   C11  C6   117.99  3.000
 F7L  C10   C11  C6   123.40  3.000
 F7L  H13A  C13  H13  106.06  3.000
 F7L  H13A  C13  N14  107.30  3.000
 F7L  H13   C13  N14  111.73  3.000
 F7L  H13A  C13  C2   107.64  3.000
 F7L  H13   C13  C2   109.20  3.000
 F7L  N14   C13  C2   114.46  3.000
 F7L  C18   N14  C15  104.35  3.000
 F7L  C18   N14  C13  115.95  3.000
 F7L  C15   N14  C13  112.43  3.000
 F7L  H15A  C15  H15  107.21  3.000
 F7L  H15A  C15  C16  113.29  3.000
 F7L  H15   C15  C16  110.20  3.000
 F7L  H15A  C15  N14  110.92  3.000
 F7L  H15   C15  N14  111.60  3.000
 F7L  C16   C15  N14  103.70  3.000
 F7L  H16A  C16  H16  107.21  3.000
 F7L  H16A  C16  C17  110.72  3.000
 F7L  H16   C16  C17  112.85  3.000
 F7L  H16A  C16  C15  110.47  3.000
 F7L  H16   C16  C15  111.77  3.000
 F7L  C17   C16  C15  103.88  3.000
 F7L  H17A  C17  H17  107.04  3.000
 F7L  H17A  C17  C18  111.14  3.000
 F7L  H17   C17  C18  110.92  3.000
 F7L  H17A  C17  C16  110.94  3.000
 F7L  H17   C17  C16  112.25  3.000
 F7L  C18   C17  C16  104.62  3.000
 F7L  H18A  C18  H18  107.18  3.000
 F7L  H18A  C18  C17  110.05  3.000
 F7L  H18   C18  C17  112.80  3.000
 F7L  H18A  C18  N14  110.99  3.000
 F7L  H18   C18  N14  111.62  3.000
 F7L  C17   C18  N14  104.26  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
 F7L  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 F7L  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 F7L  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 F7L  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 F7L  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 F7L  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 F7L  CONST_07  C8   C7   C6   C5    180.00   0.0  0
 F7L  CONST_08  C10  C11  C6   C5    180.00   0.0  0
 F7L  CONST_09  F12  C11  C6   C7    180.00   0.0  0
 F7L  CONST_10  F12  C11  C10  C9    180.00   0.0  0
 F7L  CONST_11  H8   C8   C7   C6    180.00   0.0  0
 F7L  CONST_12  H10  C10  C11  C6    180.00   0.0  0
 F7L  CONST_13  H9   C9   C8   C7    180.00   0.0  0
 F7L  CONST_14  H7   C7   C8   C9    180.00   0.0  0
 F7L  Var_01    C17  C16  C15  N14    29.57  30.0  1
 F7L  Var_02    C16  C17  C18  N14   -20.97  30.0  1
 F7L  Var_03    C17  C18  N14  C15    40.66  30.0  1
 F7L  Var_04    C18  C17  C16  C15    -5.15  30.0  1
 F7L  Var_05    C18  N14  C15  C16   -44.19  30.0  1
 F7L  Var_06    C15  N14  C13  C2   -164.87  30.0  3
 F7L  Var_07    C7   C6   C5   O4      0.53  30.0  2
 F7L  Var_08    C6   C5   O4   C3    177.31  30.0  3
 F7L  Var_09    H3   C3   O4   C5     62.65  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F7L  chir_01  C2  O1  C3  C13  positiv

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
 F7L  plan-1  C5   0.020
 F7L  plan-1  C6   0.020
 F7L  plan-1  C7   0.020
 F7L  plan-1  C8   0.020
 F7L  plan-1  C9   0.020
 F7L  plan-1  C10  0.020
 F7L  plan-1  C11  0.020
 F7L  plan-1  F12  0.020
 F7L  plan-1  H7   0.020
 F7L  plan-1  H8   0.020
 F7L  plan-1  H9   0.020
 F7L  plan-1  H10  0.020

