# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:26:32 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
#
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
 FSZ  FSZ  1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine  ligand  37  20  .  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_FSZ
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
 FSZ  N3   N  NH1   0  -0.575   5.3107   0.5326   0.0101
 FSZ  C4   C  CH2   0  -0.318   4.6998  -0.0475   1.1953
 FSZ  C5   C  CH2   0  -0.423   3.1838   0.1284   1.2618
 FSZ  C6   C  CH1   0  -0.344   2.5235  -0.4138  -0.0094
 FSZ  C8   C  CR6   0   0.431  -0.9413   1.1796   0.1182
 FSZ  C10  C  CR6   0   0.238   1.0252  -0.2530   0.0004
 FSZ  C13  C  CR16  0  -0.384  -1.7631   0.0576   0.0026
 FSZ  C1   C  CH2   0  -0.421   3.1667   0.2313  -1.2413
 FSZ  C11  C  CR16  0  -0.417   0.1971  -1.3660  -0.1213
 FSZ  C12  C  CR6   0  -0.148  -1.1790  -1.1964  -0.1232
 FSZ  C14  C  CT    0   1.048  -2.0786  -2.3910  -0.1971
 FSZ  C18  C  C     0   0.570  -2.6920   2.9662   0.1893
 FSZ  C2   C  CH2   0  -0.318   4.6833   0.0524  -1.2105
 FSZ  C9   C  CR16  0  -0.434   0.4466   1.0014   0.1142
 FSZ  F15  F  F     0  -0.307  -1.4866  -3.4463  -0.7679
 FSZ  F16  F  F     0  -0.318  -2.4740  -2.7870   1.0246
 FSZ  F17  F  F     0  -0.311  -3.1953  -2.1476  -0.8953
 FSZ  N19  N  N     0  -0.697  -3.7077   2.1905   0.1639
 FSZ  N20  N  NH2   0  -0.845  -2.7227   4.3411   0.2436
 FSZ  H1   H  HNH1  0   0.337   5.2125   1.5409   0.0526
 FSZ  H3   H  HCH2  0   0.216   4.9383  -1.1170   1.2132
 FSZ  H4   H  HCH2  0   0.236   5.1678   0.3883   2.0805
 FSZ  H5   H  HCH2  0   0.234   2.7840  -0.3826   2.1420
 FSZ  H6   H  HCH2  0   0.219   2.9504   1.1918   1.3813
 FSZ  H7   H  HCH1  0   0.239   2.7362  -1.4890  -0.0566
 FSZ  H8   H  HCR6  0   0.303  -2.8337   0.1877   0.0126
 FSZ  H9   H  HCH2  0   0.233   2.7552  -0.2072  -2.1545
 FSZ  H10  H  HCH2  0   0.218   2.9292   1.3005  -1.2704
 FSZ  H11  H  HCR6  0   0.258   0.6415  -2.3482  -0.2180
 FSZ  H12  H  HCH2  0   0.236   5.1391   0.5604  -2.0630
 FSZ  H13  H  HCH2  0   0.216   4.9209  -1.0117  -1.3197
 FSZ  H14  H  HCR6  0   0.264   1.0844   1.8755   0.1949
 FSZ  H15  H  H     0   0.332  -4.5635   2.7292   0.1012
 FSZ  H16  H  HNH2  0   0.393  -3.6119   4.7575   0.0182
 FSZ  H17  H  HNH2  0   0.391  -1.9569   4.8387  -0.1849
 FSZ  H18  H  HNH1  0   0.407  -0.6800   3.1700   0.3542
 FSZ  N7   N  NH1   0  -0.759  -1.4037   2.4795   0.2338

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
 FSZ  C4   N3   single    1.454  0.020  1.454
 FSZ  C4   C5   single    1.528  0.020  1.528
 FSZ  N3   C2   single    1.454  0.020  1.454
 FSZ  C5   C6   single    1.532  0.020  1.532
 FSZ  C2   C1   single    1.527  0.020  1.527
 FSZ  C6   C1   single    1.532  0.020  1.532
 FSZ  C6   C10  single    1.507  0.020  1.507
 FSZ  C10  C11  aromatic  1.393  0.020  1.393
 FSZ  C10  C9   aromatic  1.386  0.020  1.386
 FSZ  C11  C12  aromatic  1.387  0.020  1.387
 FSZ  F15  C14  single    1.338  0.020  1.338
 FSZ  F17  C14  single    1.339  0.020  1.339
 FSZ  C9   C8   aromatic  1.399  0.020  1.399
 FSZ  C12  C14  single    1.497  0.020  1.497
 FSZ  C12  C13  aromatic  1.389  0.020  1.389
 FSZ  C14  F16  single    1.344  0.020  1.344
 FSZ  C8   C13  aromatic  1.396  0.020  1.396
 FSZ  C8   N7   single    1.385  0.020  1.385
 FSZ  N7   C18  single    1.378  0.020  1.378
 FSZ  N19  C18  double    1.278  0.020  1.278
 FSZ  C18  N20  single    1.376  0.020  1.376
 FSZ  N3   H1   single    0.890  0.020  1.040
 FSZ  C4   H3   single    0.970  0.020  1.090
 FSZ  C4   H4   single    0.970  0.020  1.090
 FSZ  C5   H5   single    0.970  0.020  1.090
 FSZ  C5   H6   single    0.970  0.020  1.090
 FSZ  C6   H7   single    0.970  0.020  1.090
 FSZ  C13  H8   single    0.930  0.020  1.080
 FSZ  C1   H9   single    0.970  0.020  1.090
 FSZ  C1   H10  single    0.970  0.020  1.090
 FSZ  C11  H11  single    0.930  0.020  1.080
 FSZ  C2   H12  single    0.970  0.020  1.090
 FSZ  C2   H13  single    0.970  0.020  1.090
 FSZ  C9   H14  single    0.930  0.020  1.080
 FSZ  N19  H15  single    0.890  0.020  1.040
 FSZ  N20  H16  single    0.890  0.020  1.040
 FSZ  N20  H17  single    0.890  0.020  1.040
 FSZ  N7   H18  single    0.860  0.020  1.020

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
 FSZ  H1   N3   C2   108.77  3.000
 FSZ  H1   N3   C4   108.78  3.000
 FSZ  C2   N3   C4   111.79  3.000
 FSZ  H4   C4   H3   106.44  3.000
 FSZ  H4   C4   C5   110.13  3.000
 FSZ  H3   C4   C5   109.12  3.000
 FSZ  H4   C4   N3   108.75  3.000
 FSZ  H3   C4   N3   108.13  3.000
 FSZ  C5   C4   N3   113.98  3.000
 FSZ  H6   C5   H5   106.73  3.000
 FSZ  H6   C5   C6   110.02  3.000
 FSZ  H5   C5   C6   110.19  3.000
 FSZ  H6   C5   C4   109.15  3.000
 FSZ  H5   C5   C4   110.12  3.000
 FSZ  C6   C5   C4   110.55  3.000
 FSZ  H7   C6   C1   107.26  3.000
 FSZ  H7   C6   C10  107.32  3.000
 FSZ  C1   C6   C10  112.19  3.000
 FSZ  H7   C6   C5   107.40  3.000
 FSZ  C10  C6   C5   112.67  3.000
 FSZ  C1   C6   C5   109.71  3.000
 FSZ  N7   C8   C9   116.81  3.000
 FSZ  N7   C8   C13  124.41  3.000
 FSZ  C9   C8   C13  118.78  3.000
 FSZ  C9   C10  C11  118.83  3.000
 FSZ  C9   C10  C6   120.81  3.000
 FSZ  C11  C10  C6   120.36  3.000
 FSZ  H8   C13  C12  121.81  3.000
 FSZ  H8   C13  C8   119.13  3.000
 FSZ  C12  C13  C8   119.06  3.000
 FSZ  H10  C1   H9   106.72  3.000
 FSZ  H10  C1   C2   109.28  3.000
 FSZ  H9   C1   C2   110.09  3.000
 FSZ  H10  C1   C6   109.95  3.000
 FSZ  H9   C1   C6   110.16  3.000
 FSZ  C2   C1   C6   110.56  3.000
 FSZ  H11  C11  C12  121.22  3.000
 FSZ  H11  C11  C10  119.27  3.000
 FSZ  C12  C11  C10  119.51  3.000
 FSZ  C14  C12  C11  119.92  3.000
 FSZ  C14  C12  C13  118.17  3.000
 FSZ  C11  C12  C13  121.84  3.000
 FSZ  F17  C14  F16  106.39  3.000
 FSZ  F16  C14  F15  106.59  3.000
 FSZ  F17  C14  F15  106.85  3.000
 FSZ  F16  C14  C12  111.54  3.000
 FSZ  F17  C14  C12  112.44  3.000
 FSZ  F15  C14  C12  112.62  3.000
 FSZ  N7   C18  N20  111.86  3.000
 FSZ  N20  C18  N19  126.10  3.000
 FSZ  N7   C18  N19  121.96  3.000
 FSZ  H13  C2   H12  106.47  3.000
 FSZ  H13  C2   C1   109.10  3.000
 FSZ  H12  C2   C1   110.13  3.000
 FSZ  H13  C2   N3   108.10  3.000
 FSZ  H12  C2   N3   108.76  3.000
 FSZ  C1   C2   N3   114.00  3.000
 FSZ  H14  C9   C10  119.32  3.000
 FSZ  H14  C9   C8   118.70  3.000
 FSZ  C10  C9   C8   121.98  3.000
 FSZ  H15  N19  C18  110.47  3.000
 FSZ  H17  N20  H16  111.78  3.000
 FSZ  H17  N20  C18  117.33  3.000
 FSZ  H16  N20  C18  115.08  3.000
 FSZ  H18  N7   C18  115.69  3.000
 FSZ  H18  N7   C8   114.43  3.000
 FSZ  C18  N7   C8   129.88  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
 FSZ  CONST_01  C11  C10  C9   C8     0.00   0.0  0
 FSZ  CONST_02  C11  C12  C13  C8     0.00   0.0  0
 FSZ  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 FSZ  CONST_04  C13  C8   C9   C10    0.00   0.0  0
 FSZ  CONST_05  C9   C10  C11  C12    0.00   0.0  0
 FSZ  CONST_06  C9   C8   C13  C12    0.00   0.0  0
 FSZ  CONST_07  C12  C11  C10  C6   180.00   0.0  0
 FSZ  CONST_08  C8   C9   C10  C6   180.00   0.0  0
 FSZ  CONST_09  C14  C12  C13  C8   180.00   0.0  0
 FSZ  CONST_10  C14  C12  C11  C10  180.00   0.0  0
 FSZ  CONST_11  N7   C8   C9   C10  180.00   0.0  0
 FSZ  CONST_12  N7   C8   C13  C12  180.00   0.0  0
 FSZ  CONST_13  H11  C11  C10  C6     0.00   0.0  0
 FSZ  CONST_14  H14  C9   C10  C6     0.00   0.0  0
 FSZ  CONST_15  H8   C13  C12  C11  180.00   0.0  0
 FSZ  CONST_16  C18  N7   C8   C13    0.00   0.0  0
 FSZ  CONST_17  C9   C8   N7   C18  180.00   0.0  0
 FSZ  CONST_18  H18  N7   C8   C13  180.00   0.0  0
 FSZ  CONST_19  N19  C18  N7   C8     0.00   0.0  0
 FSZ  CONST_20  N20  C18  N7   C8   180.00   0.0  0
 FSZ  CONST_23  H15  N19  C18  N20    0.00   0.0  0
 FSZ  Var_01    C6   C5   C4   N3    54.50  30.0  1
 FSZ  Var_02    C6   C1   C2   N3   -54.42  30.0  1
 FSZ  Var_03    C1   C2   N3   C4    53.47  30.0  1
 FSZ  Var_04    C2   N3   C4   C5   -53.51  30.0  1
 FSZ  Var_05    F15  C14  C12  C13  158.14  30.0  2

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
 FSZ  chir_01  C6  C5  C1  C10  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
 FSZ  plan-1  C6   0.020
 FSZ  plan-1  C8   0.020
 FSZ  plan-1  C10  0.020
 FSZ  plan-1  C13  0.020
 FSZ  plan-1  C11  0.020
 FSZ  plan-1  C12  0.020
 FSZ  plan-1  C14  0.020
 FSZ  plan-1  C9   0.020
 FSZ  plan-1  H8   0.020
 FSZ  plan-1  H11  0.020
 FSZ  plan-1  H14  0.020
 FSZ  plan-1  N7   0.020
 FSZ  plan-2  C8   0.020
 FSZ  plan-2  C18  0.020
 FSZ  plan-2  N19  0.020
 FSZ  plan-2  N20  0.020
 FSZ  plan-2  H15  0.020
 FSZ  plan-2  H16  0.020
 FSZ  plan-2  H17  0.020
 FSZ  plan-2  H18  0.020
 FSZ  plan-2  N7   0.020

