# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 21:36:27 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 2-[4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC
#
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
 849  849  2-[4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine  ligand  56  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_849
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
 849  C1    C  CR16  0  -0.431  -0.0484  -0.8636   0.4678
 849  C2    C  CR6   0   0.191  -1.2213  -0.2629   0.0553
 849  C3    C  CR16  0  -0.334  -1.1611   0.9694  -0.6347
 849  C4    C  CR16  0  -0.295   0.0296   1.6090  -0.9062
 849  C5    C  CR56  0  -0.106   1.1779  -0.2416   0.1971
 849  C6    C  CR56  0   0.350   1.2066   0.9967  -0.4763
 849  N7    N  NR15  0  -0.736   2.5064   1.3880  -0.5867
 849  C8    C  CR5   0   0.157   3.3368   0.4391  -0.0323
 849  C9    C  CR5   0   0.382   2.5349  -0.5544   0.4546
 849  C10   C  CR6   0  -0.058   4.7825   0.6365   0.0343
 849  C11   C  CH1   0  -0.339  -2.5545  -0.9119   0.3329
 849  C12   C  CH2   0  -0.423  -3.2931  -1.3069  -0.9496
 849  C13   C  CH2   0  -0.328  -4.6520  -1.9222  -0.6168
 849  N14   N  NT    0  -0.407  -5.5047  -1.0765   0.2010
 849  C15   C  CH2   0  -0.327  -4.8169  -0.7050   1.4286
 849  C16   C  CH2   0  -0.428  -3.4617  -0.0355   1.2015
 849  C17   C  CH2   0  -0.298  -6.0817   0.0481  -0.5170
 849  C18   C  CH2   0  -0.262  -7.4125   0.4832   0.0820
 849  N19   N  NH1   0  -0.595  -7.9511   1.6134  -0.6482
 849  C20   C  CH3   0  -0.515  -9.2275   2.0573  -0.1290
 849  C21   C  CR6   0   0.356   5.6751  -0.3932  -0.3131
 849  C22   C  CR16  0  -0.380   7.0481  -0.1739  -0.2298
 849  C23   C  CR16  0  -0.244   7.5338   1.0631   0.1740
 849  C24   C  CR16  0  -0.272   6.6646   2.0931   0.4967
 849  C25   C  CR16  0  -0.287   5.2976   1.8701   0.4263
 849  O26   O  O2    0  -0.459   5.1249  -1.5413  -0.7353
 849  C27   C  CH3   0  -0.439   5.9725  -2.6178  -1.0829
 849  F28   F  F     0  -0.294   2.9499  -1.6323   1.1269
 849  H1    H  HCR6  0   0.243  -0.0766  -1.8097   0.9965
 849  H3    H  HCR6  0   0.243  -2.0820   1.4355  -0.9638
 849  H11   H  HCH1  0   0.230  -2.3592  -1.8361   0.8919
 849  H4    H  HCR6  0   0.260   0.0476   2.5547  -1.4331
 849  H7    H  HNR5  0   0.412   2.8305   2.1928  -1.0975
 849  H25   H  HCR6  0   0.259   4.6117   2.6633   0.6978
 849  H121  H  HCH2  0   0.221  -3.4237  -0.4324  -1.5963
 849  H122  H  HCH2  0   0.234  -2.6957  -2.0248  -1.5184
 849  H161  H  HCH2  0   0.236  -2.9841   0.1603   2.1653
 849  H162  H  HCH2  0   0.220  -3.6056   0.9408   0.7275
 849  H131  H  HCH2  0   0.238  -5.1858  -2.1812  -1.5343
 849  H132  H  HCH2  0   0.224  -4.4890  -2.8620  -0.0758
 849  H151  H  HCH2  0   0.237  -5.4604  -0.0530   2.0225
 849  H152  H  HCH2  0   0.225  -4.6723  -1.6131   2.0251
 849  H171  H  HCH2  0   0.198  -5.4081   0.9183  -0.5718
 849  H172  H  HCH2  0   0.231  -6.2601  -0.2592  -1.5504
 849  H181  H  HCH2  0   0.215  -8.1194  -0.3489   0.0106
 849  H182  H  HCH2  0   0.189  -7.2981   0.6971   1.1573
 849  H19   H  HNH1  0   0.340  -7.2919   2.3803  -0.5938
 849  H201  H  HCH3  0   0.220  -9.9783   1.2779  -0.2743
 849  H202  H  HCH3  0   0.191  -9.2173   2.3054   0.9419
 849  H203  H  HCH3  0   0.230  -9.5632   2.9404  -0.6729
 849  H22   H  HCR6  0   0.283   7.7519  -0.9544  -0.4852
 849  H23   H  HCR6  0   0.263   8.6039   1.2147   0.2314
 849  H24   H  HCR6  0   0.257   7.0425   3.0559   0.8121
 849  H271  H  HCH3  0   0.230   6.6401  -2.3622  -1.9099
 849  H272  H  HCH3  0   0.231   6.5738  -2.9532  -0.2341
 849  H273  H  HCH3  0   0.261   5.3226  -3.4309  -1.3959

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
 849  C1   C2    aromatic  1.381  0.020  1.381
 849  C1   C5    aromatic  1.401  0.020  1.401
 849  C2   C3    aromatic  1.414  0.020  1.414
 849  C2   C11   single    1.508  0.020  1.508
 849  C3   C4    aromatic  1.379  0.020  1.379
 849  C4   C6    aromatic  1.395  0.020  1.395
 849  C5   C6    aromatic  1.410  0.020  1.410
 849  C5   C9    aromatic  1.416  0.020  1.416
 849  C6   N7    aromatic  1.362  0.020  1.362
 849  N7   C8    aromatic  1.377  0.020  1.377
 849  C8   C9    aromatic  1.366  0.020  1.366
 849  C8   C10   single    1.461  0.020  1.461
 849  C9   F28   single    1.336  0.020  1.336
 849  C10  C21   aromatic  1.406  0.020  1.406
 849  C10  C25   aromatic  1.393  0.020  1.393
 849  C11  C12   single    1.532  0.020  1.532
 849  C11  C16   single    1.532  0.020  1.532
 849  C12  C13   single    1.528  0.020  1.528
 849  C13  N14   single    1.453  0.020  1.453
 849  N14  C15   single    1.455  0.020  1.455
 849  N14  C17   single    1.454  0.020  1.454
 849  C15  C16   single    1.529  0.020  1.529
 849  C17  C18   single    1.523  0.020  1.523
 849  C18  N19   single    1.449  0.020  1.449
 849  N19  C20   single    1.448  0.020  1.448
 849  C21  C22   aromatic  1.393  0.020  1.393
 849  C21  O26   single    1.341  0.020  1.341
 849  C22  C23   aromatic  1.389  0.020  1.389
 849  C23  C24   aromatic  1.386  0.020  1.386
 849  C24  C25   aromatic  1.387  0.020  1.387
 849  O26  C27   single    1.414  0.020  1.414
 849  C1   H1    single    0.930  0.020  1.080
 849  C3   H3    single    0.930  0.020  1.080
 849  C11  H11   single    0.970  0.020  1.090
 849  C4   H4    single    0.930  0.020  1.080
 849  N7   H7    single    0.860  0.020  1.020
 849  C25  H25   single    0.930  0.020  1.080
 849  C12  H121  single    0.970  0.020  1.090
 849  C12  H122  single    0.970  0.020  1.090
 849  C16  H161  single    0.970  0.020  1.090
 849  C16  H162  single    0.970  0.020  1.090
 849  C13  H131  single    0.970  0.020  1.090
 849  C13  H132  single    0.970  0.020  1.090
 849  C15  H151  single    0.970  0.020  1.090
 849  C15  H152  single    0.970  0.020  1.090
 849  C17  H171  single    0.970  0.020  1.090
 849  C17  H172  single    0.970  0.020  1.090
 849  C18  H181  single    0.970  0.020  1.090
 849  C18  H182  single    0.970  0.020  1.090
 849  N19  H19   single    0.890  0.020  1.040
 849  C20  H201  single    0.970  0.020  1.090
 849  C20  H202  single    0.970  0.020  1.090
 849  C20  H203  single    0.970  0.020  1.090
 849  C22  H22   single    0.930  0.020  1.080
 849  C23  H23   single    0.930  0.020  1.080
 849  C24  H24   single    0.930  0.020  1.080
 849  C27  H271  single    0.970  0.020  1.090
 849  C27  H272  single    0.970  0.020  1.090
 849  C27  H273  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
 849  H1    C1   C5    120.28  3.000
 849  H1    C1   C2    120.21  3.000
 849  C5    C1   C2    119.50  3.000
 849  C11   C2   C3    120.17  3.000
 849  C11   C2   C1    120.57  3.000
 849  C3    C2   C1    119.27  3.000
 849  H3    C3   C4    118.34  3.000
 849  H3    C3   C2    119.15  3.000
 849  C4    C3   C2    122.51  3.000
 849  H4    C4   C6    121.29  3.000
 849  H4    C4   C3    121.03  3.000
 849  C6    C4   C3    117.67  3.000
 849  C9    C5   C6    105.15  3.000
 849  C9    C5   C1    134.85  3.000
 849  C6    C5   C1    119.99  3.000
 849  N7    C6   C5    108.09  3.000
 849  N7    C6   C4    130.87  3.000
 849  C5    C6   C4    121.05  3.000
 849  H7    N7   C8    124.11  3.000
 849  H7    N7   C6    125.31  3.000
 849  C8    N7   C6    110.17  3.000
 849  C10   C8   C9    131.52  3.000
 849  C10   C8   N7    121.47  3.000
 849  C9    C8   N7    106.89  3.000
 849  F28   C9   C8    125.69  3.000
 849  F28   C9   C5    124.56  3.000
 849  C8    C9   C5    109.69  3.000
 849  C25   C10  C21   118.90  3.000
 849  C25   C10  C8    119.90  3.000
 849  C21   C10  C8    121.20  3.000
 849  H11   C11  C16   107.36  3.000
 849  H11   C11  C12   107.16  3.000
 849  C16   C11  C12   109.68  3.000
 849  H11   C11  C2    107.38  3.000
 849  C16   C11  C2    112.44  3.000
 849  C12   C11  C2    112.52  3.000
 849  H122  C12  H121  106.39  3.000
 849  H122  C12  C13   109.55  3.000
 849  H121  C12  C13   110.12  3.000
 849  H122  C12  C11   109.96  3.000
 849  H121  C12  C11   110.24  3.000
 849  C13   C12  C11   110.50  3.000
 849  H132  C13  H131  106.49  3.000
 849  H132  C13  N14   107.96  3.000
 849  H131  C13  N14   108.90  3.000
 849  H132  C13  C12   108.68  3.000
 849  H131  C13  C12   110.30  3.000
 849  N14   C13  C12   114.21  3.000
 849  C17   N14  C15   114.00  3.000
 849  C17   N14  C13   113.90  3.000
 849  C15   N14  C13   110.25  3.000
 849  H152  C15  H151  106.06  3.000
 849  H152  C15  C16   109.07  3.000
 849  H151  C15  C16   109.99  3.000
 849  H152  C15  N14   108.05  3.000
 849  H151  C15  N14   109.44  3.000
 849  C16   C15  N14   113.92  3.000
 849  H162  C16  H161  106.23  3.000
 849  H162  C16  C15   109.78  3.000
 849  H161  C16  C15   109.56  3.000
 849  H162  C16  C11   110.03  3.000
 849  H161  C16  C11   110.10  3.000
 849  C15   C16  C11   111.03  3.000
 849  H172  C17  H171  105.95  3.000
 849  H172  C17  C18   108.04  3.000
 849  H171  C17  C18   109.16  3.000
 849  H172  C17  N14   108.32  3.000
 849  H171  C17  N14   113.13  3.000
 849  C18   C17  N14   111.94  3.000
 849  H182  C18  H181  106.16  3.000
 849  H182  C18  N19   112.25  3.000
 849  H181  C18  N19   108.67  3.000
 849  H182  C18  C17   110.39  3.000
 849  H181  C18  C17   108.76  3.000
 849  N19   C18  C17   110.45  3.000
 849  H19   N19  C20   108.81  3.000
 849  H19   N19  C18   108.76  3.000
 849  C20   N19  C18   112.71  3.000
 849  H203  C20  H202  107.82  3.000
 849  H203  C20  H201  107.47  3.000
 849  H202  C20  H201  107.28  3.000
 849  H203  C20  N19   109.94  3.000
 849  H202  C20  N19   114.23  3.000
 849  H201  C20  N19   109.86  3.000
 849  O26   C21  C22   123.91  3.000
 849  O26   C21  C10   116.37  3.000
 849  C22   C21  C10   119.71  3.000
 849  H22   C22  C23   118.93  3.000
 849  H22   C22  C21   120.92  3.000
 849  C23   C22  C21   120.15  3.000
 849  H23   C23  C24   120.24  3.000
 849  H23   C23  C22   119.08  3.000
 849  C24   C23  C22   120.68  3.000
 849  H24   C24  C25   120.16  3.000
 849  H24   C24  C23   120.70  3.000
 849  C25   C24  C23   119.14  3.000
 849  H25   C25  C24   119.59  3.000
 849  H25   C25  C10   119.00  3.000
 849  C24   C25  C10   121.40  3.000
 849  C27   O26  C21   118.91  3.000
 849  H273  C27  H272  108.84  3.000
 849  H273  C27  H271  108.80  3.000
 849  H272  C27  H271  108.87  3.000
 849  H273  C27  O26   106.38  3.000
 849  H272  C27  O26   111.87  3.000
 849  H271  C27  O26   111.97  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
 849  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 849  CONST_02  C4    C6   C5   C1     0.00   0.0  0
 849  CONST_03  N7    C6   C5   C1   180.00   0.0  0
 849  CONST_04  C8    C9   C5   C1   180.00   0.0  0
 849  CONST_05  C6    C5   C1   C2     0.00   0.0  0
 849  CONST_06  C9    C5   C1   C2   180.00   0.0  0
 849  CONST_07  C6    C4   C3   C2     0.00   0.0  0
 849  CONST_08  C5    C1   C2   C3     0.00   0.0  0
 849  CONST_09  C5    C6   C4   C3     0.00   0.0  0
 849  CONST_10  N7    C6   C4   C3   180.00   0.0  0
 849  CONST_11  C9    C5   C6   C4   180.00   0.0  0
 849  CONST_12  C8    N7   C6   C4   180.00   0.0  0
 849  CONST_13  C8    N7   C6   C5     0.00   0.0  0
 849  CONST_14  N7    C8   C9   C5     0.00   0.0  0
 849  CONST_15  C10   C8   C9   C5   180.00   0.0  0
 849  CONST_16  C8    C9   C5   C6     0.00   0.0  0
 849  CONST_17  C9    C8   N7   C6     0.00   0.0  0
 849  CONST_18  C10   C8   N7   C6   180.00   0.0  0
 849  CONST_19  C9    C5   C6   N7     0.00   0.0  0
 849  CONST_22  C22   C21  C10  C8   180.00   0.0  0
 849  CONST_23  C24   C25  C10  C8   180.00   0.0  0
 849  CONST_26  C23   C22  C21  C10    0.00   0.0  0
 849  CONST_27  C23   C24  C25  C10    0.00   0.0  0
 849  CONST_28  C24   C25  C10  C21    0.00   0.0  0
 849  CONST_29  C24   C23  C22  C21    0.00   0.0  0
 849  CONST_30  C25   C10  C21  C22    0.00   0.0  0
 849  CONST_31  C25   C24  C23  C22    0.00   0.0  0
 849  CONST_32  C11   C2   C3   C4   180.00   0.0  0
 849  CONST_33  C11   C2   C1   C5   180.00   0.0  0
 849  CONST_34  F28   C9   C5   C1     0.00   0.0  0
 849  CONST_35  F28   C9   C5   C6   180.00   0.0  0
 849  CONST_36  F28   C9   C8   N7   180.00   0.0  0
 849  CONST_37  O26   C21  C10  C8     0.00   0.0  0
 849  CONST_38  F28   C9   C8   C10    0.00   0.0  0
 849  CONST_39  O26   C21  C22  C23  180.00   0.0  0
 849  CONST_40  O26   C21  C10  C25  180.00   0.0  0
 849  CONST_41  H3    C3   C2   C1   180.00   0.0  0
 849  CONST_42  H4    C4   C3   C2   180.00   0.0  0
 849  CONST_43  H1    C1   C2   C3   180.00   0.0  0
 849  CONST_44  H7    N7   C6   C4     0.00   0.0  0
 849  CONST_45  H25   C25  C10  C8     0.00   0.0  0
 849  CONST_46  H22   C22  C21  C10  180.00   0.0  0
 849  CONST_47  H24   C24  C25  C10  180.00   0.0  0
 849  CONST_48  H23   C23  C22  C21  180.00   0.0  0
 849  Var_01    N14   C13  C12  C11   55.66  30.0  1
 849  Var_02    N14   C15  C16  C11  -54.94  30.0  1
 849  Var_03    C15   N14  C13  C12  -55.79  30.0  1
 849  Var_04    C16   C15  N14  C13   55.21  30.0  1
 849  Var_05    C18   C17  N14  C13  152.06  30.0  3
 849  Var_06    N19   C18  C17  N14  179.38  30.0  3
 849  Var_07    H271  C27  O26  C21  -61.01  30.0  3
 849  Var_08    C20   N19  C18  C17  179.25  30.0  3
 849  Var_09    H201  C20  N19  C18  -65.11  30.0  3

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
 849  chir_01  C11  C2  C12  C16  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
 849  plan-1  C8   0.020
 849  plan-1  C10  0.020
 849  plan-1  C21  0.020
 849  plan-1  C22  0.020
 849  plan-1  C23  0.020
 849  plan-1  C24  0.020
 849  plan-1  C25  0.020
 849  plan-1  O26  0.020
 849  plan-1  H25  0.020
 849  plan-1  H22  0.020
 849  plan-1  H23  0.020
 849  plan-1  H24  0.020
 849  plan-2  C1   0.020
 849  plan-2  C2   0.020
 849  plan-2  C3   0.020
 849  plan-2  C4   0.020
 849  plan-2  C5   0.020
 849  plan-2  C6   0.020
 849  plan-2  N7   0.020
 849  plan-2  C8   0.020
 849  plan-2  C9   0.020
 849  plan-2  C10  0.020
 849  plan-2  C11  0.020
 849  plan-2  F28  0.020
 849  plan-2  H1   0.020
 849  plan-2  H3   0.020
 849  plan-2  H4   0.020
 849  plan-2  H7   0.020

