# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:14:24 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[C@H](O)CNCC2CCCCC2
#
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
 FCH  FCH  (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbutan-2-ol  ligand  48  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_FCH
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
 FCH  C11   C  C     0  -0.428   6.0949   0.3431  -1.3750
 FCH  N11   N  NH1   0  -0.601   1.8629  -0.1061  -0.1172
 FCH  C12   C  CH2   0  -0.238   2.9268  -0.0085   0.8642
 FCH  C13   C  CR16  0  -0.244   4.3014  -0.3178   0.2824
 FCH  C14   C  C     0  -0.416   5.3576  -0.3057   1.3878
 FCH  C15   C  C     0  -0.430   4.7015   0.6493  -0.8330
 FCH  C16   C  CH2   0  -0.291   0.5542   0.1018   0.4681
 FCH  C17   C  CH1   0   0.015  -0.5543   0.0591  -0.5810
 FCH  C18   C  C     0  -0.428   7.1404   0.3528  -0.2656
 FCH  O18   O  OH1   0  -0.662  -0.4455  -1.0874  -1.3981
 FCH  C19   C  CH1   0  -0.107  -1.9536   0.1622   0.0630
 FCH  C20   C  C     0  -0.431   6.7550  -0.6070   0.8548
 FCH  N20   N  NH2   0  -0.780  -2.1394   1.3211   0.9171
 FCH  C32   C  CH2   0  -0.515  -3.0454   0.1562  -1.0140
 FCH  C33   C  CR16  0  -0.307  -5.1983   1.1400  -0.1337
 FCH  C34   C  CR16  0  -0.246  -6.4675   1.0046   0.4132
 FCH  C35   C  CR16  0  -0.276  -6.9863  -0.2580   0.6713
 FCH  C36   C  CR16  0  -0.242  -6.2267  -1.3814   0.3716
 FCH  C37   C  CR16  0  -0.315  -4.9601  -1.2390  -0.1802
 FCH  C38   C  CR6   0   0.163  -4.4262   0.0218  -0.4405
 FCH  H11   H  H     0   0.208   6.0841  -0.6435  -1.8522
 FCH  H11A  H  H     0   0.225   6.3593   1.0613  -2.1548
 FCH  H12   H  HCH2  0   0.179   2.9598   0.9802   1.3556
 FCH  H12A  H  HCH2  0   0.217   2.7146  -0.7324   1.6582
 FCH  H13   H  HCR6  0   0.206   4.2639  -1.3294  -0.1438
 FCH  H14   H  H     0   0.204   5.3604   0.6800   1.8695
 FCH  H14A  H  H     0   0.223   5.0903  -1.0277   2.1650
 FCH  H15   H  H     0   0.204   4.6792   1.6744  -0.4417
 FCH  H15A  H  H     0   0.225   3.9810   0.6135  -1.6545
 FCH  H16   H  HCH2  0   0.216   0.3786  -0.6907   1.2078
 FCH  H16A  H  HCH2  0   0.195   0.4923   1.0522   1.0184
 FCH  H17   H  HCH1  0   0.212  -0.4279   0.9158  -1.2574
 FCH  H18   H  H     0   0.224   8.1235   0.0933  -0.6667
 FCH  H18A  H  H     0   0.206   7.2280   1.3667   0.1407
 FCH  HO18  H  HOH1  0   0.441  -0.3190  -1.8533  -0.8282
 FCH  H19   H  HCH1  0   0.226  -2.0890  -0.7264   0.6942
 FCH  H20   H  H     0   0.224   7.4843  -0.5558   1.6670
 FCH  H20A  H  H     0   0.207   6.7840  -1.6345   0.4759
 FCH  HN20  H  HNH2  0   0.352  -1.5273   1.2831   1.7212
 FCH  H32   H  HCH2  0   0.234  -2.9699   1.0823  -1.5943
 FCH  H32A  H  HCH2  0   0.249  -2.8595  -0.6628  -1.7096
 FCH  H34   H  HCR6  0   0.249  -7.0520   1.8879   0.6386
 FCH  H35   H  HCR6  0   0.250  -7.9753  -0.3659   1.0981
 FCH  H36   H  HCR6  0   0.250  -6.6226  -2.3709   0.5626
 FCH  H37   H  HCR6  0   0.240  -4.3795  -2.1240  -0.4162
 FCH  H2    H  HNH1  0   0.341   2.0079   0.5936  -0.8356
 FCH  H1    H  HNH2  0   0.336  -1.9073   2.1715   0.4165
 FCH  H33   H  HCR6  0   0.237  -4.8040   2.1288  -0.3321

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
 FCH  C11  C15   single    1.526  0.020  1.526
 FCH  C11  C18   single    1.524  0.020  1.524
 FCH  N11  C12   single    1.451  0.020  1.451
 FCH  N11  C16   single    1.449  0.020  1.449
 FCH  C12  C13   single    1.524  0.020  1.524
 FCH  C13  C14   single    1.529  0.020  1.529
 FCH  C13  C15   single    1.530  0.020  1.530
 FCH  C14  C20   single    1.526  0.020  1.526
 FCH  C16  C17   single    1.527  0.020  1.527
 FCH  C17  O18   single    1.412  0.020  1.412
 FCH  C17  C19   single    1.544  0.020  1.544
 FCH  C18  C20   single    1.525  0.020  1.525
 FCH  C19  N20   single    1.452  0.020  1.452
 FCH  C19  C32   single    1.534  0.020  1.534
 FCH  C32  C38   single    1.501  0.020  1.501
 FCH  C33  C34   aromatic  1.389  0.020  1.389
 FCH  C33  C38   aromatic  1.393  0.020  1.393
 FCH  C34  C35   aromatic  1.389  0.020  1.389
 FCH  C35  C36   aromatic  1.389  0.020  1.389
 FCH  C36  C37   aromatic  1.389  0.020  1.389
 FCH  C37  C38   aromatic  1.394  0.020  1.394
 FCH  C11  H11   single    0.970  0.020  1.090
 FCH  C11  H11A  single    0.970  0.020  1.090
 FCH  C12  H12   single    0.970  0.020  1.090
 FCH  C12  H12A  single    0.970  0.020  1.090
 FCH  C13  H13   single    0.970  0.020  1.090
 FCH  C14  H14   single    0.970  0.020  1.090
 FCH  C14  H14A  single    0.970  0.020  1.090
 FCH  C15  H15   single    0.970  0.020  1.090
 FCH  C15  H15A  single    0.970  0.020  1.090
 FCH  C16  H16   single    0.970  0.020  1.090
 FCH  C16  H16A  single    0.970  0.020  1.090
 FCH  C17  H17   single    0.970  0.020  1.090
 FCH  C18  H18   single    0.970  0.020  1.090
 FCH  C18  H18A  single    0.970  0.020  1.090
 FCH  O18  HO18  single    0.850  0.020  0.980
 FCH  C19  H19   single    0.970  0.020  1.090
 FCH  C20  H20   single    0.970  0.020  1.090
 FCH  C20  H20A  single    0.970  0.020  1.090
 FCH  N20  HN20  single    0.890  0.020  1.040
 FCH  C32  H32   single    0.970  0.020  1.090
 FCH  C32  H32A  single    0.970  0.020  1.090
 FCH  C33  H33   single    0.930  0.020  1.080
 FCH  C34  H34   single    0.930  0.020  1.080
 FCH  C35  H35   single    0.930  0.020  1.080
 FCH  C36  H36   single    0.930  0.020  1.080
 FCH  C37  H37   single    0.930  0.020  1.080
 FCH  N11  H2    single    0.890  0.020  1.040
 FCH  N20  H1    single    0.890  0.020  1.040

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
 FCH  H11A  C11  H11   106.46  3.000
 FCH  H11A  C11  C18   110.44  3.000
 FCH  H11   C11  C18   109.23  3.000
 FCH  H11A  C11  C15   110.03  3.000
 FCH  H11   C11  C15   109.04  3.000
 FCH  C18   C11  C15   111.50  3.000
 FCH  H2    N11  C16   108.46  3.000
 FCH  H2    N11  C12   109.16  3.000
 FCH  C16   N11  C12   112.30  3.000
 FCH  H12A  C12  H12   105.96  3.000
 FCH  H12A  C12  C13   108.50  3.000
 FCH  H12   C12  C13   108.93  3.000
 FCH  H12A  C12  N11   107.69  3.000
 FCH  H12   C12  N11   112.53  3.000
 FCH  C13   C12  N11   112.92  3.000
 FCH  H13   C13  C15   107.96  3.000
 FCH  H13   C13  C14   108.14  3.000
 FCH  C15   C13  C14   109.97  3.000
 FCH  H13   C13  C12   107.71  3.000
 FCH  C15   C13  C12   112.70  3.000
 FCH  C14   C13  C12   110.21  3.000
 FCH  H14A  C14  H14   106.36  3.000
 FCH  H14A  C14  C20   109.98  3.000
 FCH  H14   C14  C20   109.18  3.000
 FCH  H14A  C14  C13   109.85  3.000
 FCH  H14   C14  C13   109.04  3.000
 FCH  C20   C14  C13   112.25  3.000
 FCH  H15A  C15  H15   106.57  3.000
 FCH  H15A  C15  C13   110.78  3.000
 FCH  H15   C15  C13   108.98  3.000
 FCH  H15A  C15  C11   109.16  3.000
 FCH  H15   C15  C11   109.43  3.000
 FCH  C13   C15  C11   111.77  3.000
 FCH  H16A  C16  H16   106.12  3.000
 FCH  H16A  C16  C17   109.09  3.000
 FCH  H16   C16  C17   109.06  3.000
 FCH  H16A  C16  N11   112.15  3.000
 FCH  H16   C16  N11   108.24  3.000
 FCH  C17   C16  N11   111.98  3.000
 FCH  H17   C17  C19   108.00  3.000
 FCH  H17   C17  O18   105.55  3.000
 FCH  C19   C17  O18   111.44  3.000
 FCH  H17   C17  C16   108.52  3.000
 FCH  C19   C17  C16   111.69  3.000
 FCH  O18   C17  C16   111.37  3.000
 FCH  H18A  C18  H18   106.48  3.000
 FCH  H18A  C18  C20   109.28  3.000
 FCH  H18   C18  C20   110.34  3.000
 FCH  H18A  C18  C11   109.30  3.000
 FCH  H18   C18  C11   110.39  3.000
 FCH  C20   C18  C11   110.94  3.000
 FCH  HO18  O18  C17   108.27  3.000
 FCH  H19   C19  C32   108.22  3.000
 FCH  H19   C19  N20   106.98  3.000
 FCH  C32   C19  N20   108.97  3.000
 FCH  H19   C19  C17   107.30  3.000
 FCH  C32   C19  C17   110.61  3.000
 FCH  N20   C19  C17   114.51  3.000
 FCH  H20A  C20  H20   106.45  3.000
 FCH  H20A  C20  C18   109.24  3.000
 FCH  H20   C20  C18   110.37  3.000
 FCH  H20A  C20  C14   109.29  3.000
 FCH  H20   C20  C14   110.02  3.000
 FCH  C18   C20  C14   111.34  3.000
 FCH  H1    N20  HN20  106.59  3.000
 FCH  H1    N20  C19   110.48  3.000
 FCH  HN20  N20  C19   111.12  3.000
 FCH  H32A  C32  H32   106.57  3.000
 FCH  H32A  C32  C38   109.47  3.000
 FCH  H32   C32  C38   109.97  3.000
 FCH  H32A  C32  C19   109.24  3.000
 FCH  H32   C32  C19   108.64  3.000
 FCH  C38   C32  C19   112.76  3.000
 FCH  H33   C33  C38   119.39  3.000
 FCH  H33   C33  C34   119.60  3.000
 FCH  C38   C33  C34   121.00  3.000
 FCH  H34   C34  C35   120.07  3.000
 FCH  H34   C34  C33   119.73  3.000
 FCH  C35   C34  C33   120.20  3.000
 FCH  H35   C35  C36   120.27  3.000
 FCH  H35   C35  C34   120.33  3.000
 FCH  C36   C35  C34   119.40  3.000
 FCH  H36   C36  C37   119.82  3.000
 FCH  H36   C36  C35   120.08  3.000
 FCH  C37   C36  C35   120.10  3.000
 FCH  H37   C37  C38   119.51  3.000
 FCH  H37   C37  C36   119.41  3.000
 FCH  C38   C37  C36   121.08  3.000
 FCH  C37   C38  C33   118.21  3.000
 FCH  C37   C38  C32   120.31  3.000
 FCH  C33   C38  C32   121.47  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
 FCH  CONST_01  C36  C35  C34  C33    0.00   0.0  0
 FCH  CONST_02  C36  C37  C38  C33    0.00   0.0  0
 FCH  CONST_03  C37  C38  C33  C34    0.00   0.0  0
 FCH  CONST_04  C37  C36  C35  C34    0.00   0.0  0
 FCH  CONST_05  C38  C33  C34  C35    0.00   0.0  0
 FCH  CONST_06  C38  C37  C36  C35    0.00   0.0  0
 FCH  CONST_07  C34  C33  C38  C32  180.00   0.0  0
 FCH  CONST_08  C36  C37  C38  C32  180.00   0.0  0
 FCH  CONST_09  H35  C35  C34  C33  180.00   0.0  0
 FCH  CONST_10  H37  C37  C38  C33  180.00   0.0  0
 FCH  CONST_11  H36  C36  C35  C34  180.00   0.0  0
 FCH  CONST_12  H33  C33  C34  C35  180.00   0.0  0
 FCH  CONST_13  H34  C34  C35  C36  180.00   0.0  0
 FCH  Var_01    C14  C20  C18  C11  -54.69  30.0  1
 FCH  Var_02    C18  C20  C14  C13   55.41  30.0  1
 FCH  Var_03    C18  C11  C15  C13  -56.00  30.0  1
 FCH  Var_04    C20  C18  C11  C15   55.16  30.0  1
 FCH  Var_05    C33  C38  C32  C19   92.53  30.0  2
 FCH  Var_06    C16  N11  C12  C13  176.12  30.0  1
 FCH  Var_07    C17  C16  N11  C12  177.47  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
 FCH  chir_01  C13  C12  C14  C15  positiv
 FCH  chir_02  C17  O18  C19  C16  negativ
 FCH  chir_03  C19  N20  C32  C17  negativ

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
 FCH  plan-1  C32  0.020
 FCH  plan-1  C33  0.020
 FCH  plan-1  C34  0.020
 FCH  plan-1  C35  0.020
 FCH  plan-1  C36  0.020
 FCH  plan-1  C37  0.020
 FCH  plan-1  C38  0.020
 FCH  plan-1  H34  0.020
 FCH  plan-1  H35  0.020
 FCH  plan-1  H36  0.020
 FCH  plan-1  H37  0.020
 FCH  plan-1  H33  0.020

