# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 04:54:34 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCc1ccccc1)/C=C/[S](=O)(=O)c2ccccc2
#
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
 NFP  NFP  (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine  ligand  40  21  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NFP
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
 NFP  C1   C  C1    0  -0.475   1.5273  -1.4148   0.3703
 NFP  C2   C  C1    0  -0.117   0.3310  -1.5703  -0.1824
 NFP  C3   C  CH1   0  -0.130  -0.9289  -1.8094   0.5904
 NFP  N1   N  NH2   0  -0.795  -0.6828  -1.8194   2.0173
 NFP  C4   C  CH2   0  -0.435  -1.9963  -0.8078   0.1142
 NFP  C5   C  CH2   0  -0.519  -3.3647  -1.0600   0.7469
 NFP  C6   C  CR6   0   0.139  -4.3955  -0.0862   0.2495
 NFP  C7   C  CR16  0  -0.316  -5.2323  -0.4083  -0.8166
 NFP  C8   C  CR16  0  -0.239  -6.1584   0.5080  -1.2988
 NFP  C9   C  CR16  0  -0.274  -6.2609   1.7661  -0.7204
 NFP  C10  C  CR16  0  -0.240  -5.4314   2.0995   0.3433
 NFP  C11  C  CR16  0  -0.308  -4.5084   1.1797   0.8219
 NFP  C12  C  CR16  0  -0.236   4.1766   3.0737   0.4929
 NFP  C13  C  CR16  0  -0.241   4.7476   1.9958   1.1557
 NFP  C14  C  CR16  0  -0.240   4.3850   0.6990   0.8195
 NFP  C15  C  CR6   0  -0.183   3.4454   0.5036  -0.1831
 NFP  S1   S  S     0   1.220   2.9565  -1.1476  -0.6108
 NFP  O1   O  OS    0  -0.667   3.9970  -2.0628  -0.1465
 NFP  O2   O  OS    0  -0.661   2.5820  -1.1599  -2.0234
 NFP  C16  C  CR16  0  -0.225   2.8666   1.5728  -0.8560
 NFP  C17  C  CR16  0  -0.243   3.2392   2.8623  -0.5116
 NFP  H1   H  H     0   0.319   1.7094  -1.4609   1.4374
 NFP  H3   H  H     0   0.290   0.2203  -1.5178  -1.2607
 NFP  H5   H  HCH1  0   0.267  -1.2741  -2.8123   0.3075
 NFP  H6   H  HNH2  0   0.348  -0.5675  -0.8719   2.3592
 NFP  H7   H  HCH2  0   0.239  -1.6637   0.2101   0.3452
 NFP  H8   H  HCH2  0   0.239  -2.0883  -0.8670  -0.9742
 NFP  H9   H  HCH2  0   0.246  -3.6815  -2.0831   0.5242
 NFP  H10  H  HCH2  0   0.239  -3.2856  -0.9831   1.8339
 NFP  H11  H  HCR6  0   0.245  -5.1635  -1.3899  -1.2715
 NFP  H12  H  HCR6  0   0.253  -6.8022   0.2371  -2.1261
 NFP  H13  H  HCR6  0   0.253  -6.9826   2.4807  -1.0944
 NFP  H14  H  HCR6  0   0.253  -5.5052   3.0769   0.8030
 NFP  H15  H  HCR6  0   0.245  -3.8686   1.4477   1.6554
 NFP  H17  H  HCR6  0   0.274   5.4791   2.1597   1.9352
 NFP  H18  H  HCR6  0   0.284   4.8324  -0.1403   1.3342
 NFP  H19  H  HCR6  0   0.283   2.1377   1.4110  -1.6388
 NFP  H20  H  HCR6  0   0.274   2.7996   3.7031  -1.0309
 NFP  H21  H  HNH2  0   0.364  -1.4806  -2.2025   2.5063
 NFP  H16  H  HCR6  0   0.273   4.4634   4.0827   0.7578

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
 NFP  C1   C2   double    1.327  0.020  1.327
 NFP  C1   H1   single    0.930  0.020  1.080
 NFP  C1   S1   single    1.754  0.020  1.754
 NFP  C2   C3   single    1.497  0.020  1.497
 NFP  C2   H3   single    0.930  0.020  1.080
 NFP  C3   N1   single    1.448  0.020  1.448
 NFP  C3   C4   single    1.539  0.020  1.539
 NFP  C3   H5   single    0.970  0.020  1.090
 NFP  N1   H6   single    0.890  0.020  1.040
 NFP  C4   C5   single    1.529  0.020  1.529
 NFP  C4   H7   single    0.970  0.020  1.090
 NFP  C4   H8   single    0.970  0.020  1.090
 NFP  C5   C6   single    1.503  0.020  1.503
 NFP  C5   H9   single    0.970  0.020  1.090
 NFP  C5   H10  single    0.970  0.020  1.090
 NFP  C6   C7   aromatic  1.393  0.020  1.393
 NFP  C6   C11  aromatic  1.394  0.020  1.394
 NFP  C7   C8   aromatic  1.389  0.020  1.389
 NFP  C7   H11  single    0.930  0.020  1.080
 NFP  C8   C9   aromatic  1.389  0.020  1.389
 NFP  C8   H12  single    0.930  0.020  1.080
 NFP  C9   C10  aromatic  1.389  0.020  1.389
 NFP  C9   H13  single    0.930  0.020  1.080
 NFP  C10  C11  aromatic  1.388  0.020  1.388
 NFP  C10  H14  single    0.930  0.020  1.080
 NFP  C11  H15  single    0.930  0.020  1.080
 NFP  C12  C13  aromatic  1.388  0.020  1.388
 NFP  C12  C17  aromatic  1.390  0.020  1.390
 NFP  C12  H16  single    0.930  0.020  1.080
 NFP  C13  C14  aromatic  1.388  0.020  1.388
 NFP  C13  H17  single    0.930  0.020  1.080
 NFP  C14  C15  aromatic  1.388  0.020  1.388
 NFP  C14  H18  single    0.930  0.020  1.080
 NFP  C15  S1   single    1.774  0.020  1.774
 NFP  C15  C16  aromatic  1.390  0.020  1.390
 NFP  S1   O1   double    1.462  0.020  1.462
 NFP  S1   O2   double    1.461  0.020  1.461
 NFP  C16  C17  aromatic  1.386  0.020  1.386
 NFP  C16  H19  single    0.930  0.020  1.080
 NFP  C17  H20  single    0.930  0.020  1.080
 NFP  N1   H21  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
 NFP  H1   C1   S1   114.86  3.000
 NFP  S1   C1   C2   121.30  3.000
 NFP  H1   C1   C2   123.83  3.000
 NFP  H3   C2   C3   115.77  3.000
 NFP  H3   C2   C1   120.01  3.000
 NFP  C3   C2   C1   124.22  3.000
 NFP  H5   C3   C4   107.26  3.000
 NFP  H5   C3   N1   107.52  3.000
 NFP  C4   C3   N1   115.29  3.000
 NFP  H5   C3   C2   106.11  3.000
 NFP  C4   C3   C2   108.66  3.000
 NFP  N1   C3   C2   111.51  3.000
 NFP  H21  N1   H6   106.31  3.000
 NFP  H21  N1   C3   110.19  3.000
 NFP  H6   N1   C3   110.19  3.000
 NFP  H8   C4   H7   106.60  3.000
 NFP  H8   C4   C5   109.12  3.000
 NFP  H7   C4   C5   109.75  3.000
 NFP  H8   C4   C3   109.32  3.000
 NFP  H7   C4   C3   109.20  3.000
 NFP  C5   C4   C3   112.67  3.000
 NFP  H10  C5   H9   106.81  3.000
 NFP  H10  C5   C6   109.47  3.000
 NFP  H9   C5   C6   109.88  3.000
 NFP  H10  C5   C4   109.60  3.000
 NFP  H9   C5   C4   109.23  3.000
 NFP  C6   C5   C4   111.73  3.000
 NFP  C11  C6   C7   118.40  3.000
 NFP  C11  C6   C5   120.54  3.000
 NFP  C7   C6   C5   121.03  3.000
 NFP  H11  C7   C8   119.59  3.000
 NFP  H11  C7   C6   119.50  3.000
 NFP  C8   C7   C6   120.91  3.000
 NFP  H12  C8   C9   120.07  3.000
 NFP  H12  C8   C7   119.78  3.000
 NFP  C9   C8   C7   120.15  3.000
 NFP  H13  C9   C10  120.28  3.000
 NFP  H13  C9   C8   120.23  3.000
 NFP  C10  C9   C8   119.49  3.000
 NFP  H14  C10  C11  119.81  3.000
 NFP  H14  C10  C9   120.06  3.000
 NFP  C11  C10  C9   120.12  3.000
 NFP  H15  C11  C10  119.57  3.000
 NFP  H15  C11  C6   119.49  3.000
 NFP  C10  C11  C6   120.94  3.000
 NFP  H16  C12  C17  119.83  3.000
 NFP  H16  C12  C13  119.89  3.000
 NFP  C17  C12  C13  120.28  3.000
 NFP  H17  C13  C14  119.53  3.000
 NFP  H17  C13  C12  120.30  3.000
 NFP  C14  C13  C12  120.16  3.000
 NFP  H18  C14  C15  120.98  3.000
 NFP  H18  C14  C13  120.11  3.000
 NFP  C15  C14  C13  118.91  3.000
 NFP  C16  C15  S1   118.98  3.000
 NFP  C16  C15  C14  121.57  3.000
 NFP  S1   C15  C14  119.45  3.000
 NFP  O2   S1   O1   118.96  3.000
 NFP  O2   S1   C15  108.15  3.000
 NFP  O1   S1   C15  108.06  3.000
 NFP  O2   S1   C1   109.30  3.000
 NFP  O1   S1   C1   107.88  3.000
 NFP  C15  S1   C1   103.38  3.000
 NFP  H19  C16  C17  120.01  3.000
 NFP  H19  C16  C15  121.06  3.000
 NFP  C17  C16  C15  118.93  3.000
 NFP  H20  C17  C16  119.65  3.000
 NFP  H20  C17  C12  120.18  3.000
 NFP  C16  C17  C12  120.16  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
 NFP  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 NFP  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 NFP  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 NFP  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 NFP  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 NFP  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 NFP  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 NFP  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 NFP  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 NFP  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 NFP  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 NFP  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 NFP  CONST_13  C8   C7   C6   C5    180.00   0.0  0
 NFP  CONST_14  C10  C11  C6   C5    180.00   0.0  0
 NFP  CONST_15  S1   C15  C14  C13   180.00   0.0  0
 NFP  CONST_16  C17  C16  C15  S1    180.00   0.0  0
 NFP  CONST_17  H12  C8   C7   C6    180.00   0.0  0
 NFP  CONST_18  H14  C10  C11  C6    180.00   0.0  0
 NFP  CONST_19  H15  C11  C6   C7    180.00   0.0  0
 NFP  CONST_20  H13  C9   C8   C7    180.00   0.0  0
 NFP  CONST_21  H11  C7   C8   C9    180.00   0.0  0
 NFP  CONST_22  H18  C14  C13  C12   180.00   0.0  0
 NFP  CONST_23  H19  C16  C17  C12   180.00   0.0  0
 NFP  CONST_24  H20  C17  C12  C13   180.00   0.0  0
 NFP  CONST_25  H16  C12  C13  C14   180.00   0.0  0
 NFP  CONST_26  H17  C13  C14  C15   180.00   0.0  0
 NFP  Var_01    C14  C15  S1   C1     93.73  30.0  2
 NFP  Var_02    C7   C6   C5   C4     94.92  30.0  2
 NFP  Var_03    C15  S1   C1   C2    113.96  30.0  3
 NFP  Var_04    C6   C5   C4   C3   -179.00  30.0  3
 NFP  Var_05    S1   C1   C2   C3    179.63   0.0  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
 NFP  chir_01  C3  C2  N1  C4  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
 NFP  plan-1  C5   0.020
 NFP  plan-1  C6   0.020
 NFP  plan-1  C7   0.020
 NFP  plan-1  C8   0.020
 NFP  plan-1  C9   0.020
 NFP  plan-1  C10  0.020
 NFP  plan-1  C11  0.020
 NFP  plan-1  H11  0.020
 NFP  plan-1  H12  0.020
 NFP  plan-1  H13  0.020
 NFP  plan-1  H14  0.020
 NFP  plan-1  H15  0.020
 NFP  plan-2  C12  0.020
 NFP  plan-2  C13  0.020
 NFP  plan-2  C14  0.020
 NFP  plan-2  C15  0.020
 NFP  plan-2  S1   0.020
 NFP  plan-2  C16  0.020
 NFP  plan-2  C17  0.020
 NFP  plan-2  H17  0.020
 NFP  plan-2  H18  0.020
 NFP  plan-2  H19  0.020
 NFP  plan-2  H20  0.020
 NFP  plan-2  H16  0.020
 NFP  plan-3  C1   0.020
 NFP  plan-3  C2   0.020
 NFP  plan-3  C3   0.020
 NFP  plan-3  S1   0.020
 NFP  plan-3  H1   0.020
 NFP  plan-3  H3   0.020

