# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:00:57 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-[(1R)-1-phenylpropyl]formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](NC=O)c1ccccc1
#
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
 BAS  BAS  N-[(1R)-1-phenylpropyl]formamide  ligand  25  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BAS
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
 BAS  C1    C  C1    0   0.257  -1.4982   1.2668   1.8069
 BAS  O1    O  O     0  -0.491  -2.4665   0.6214   1.4446
 BAS  N2    N  NH1   0  -0.594  -0.2231   0.9307   1.5817
 BAS  C3    C  CH1   0  -0.141   0.1680  -0.2542   0.8456
 BAS  C31   C  CH2   0  -0.444   1.6264  -0.5978   1.1567
 BAS  C32   C  CH3   0  -0.667   1.8784  -0.9197   2.6225
 BAS  C4    C  CR6   0   0.165  -0.0377  -0.1021  -0.6456
 BAS  C5    C  CR16  0  -0.312  -0.4988  -1.1801  -1.3936
 BAS  C6    C  CR16  0  -0.242  -0.6331  -1.0837  -2.7726
 BAS  C7    C  CR16  0  -0.271  -0.3080   0.0998  -3.4216
 BAS  C8    C  CR16  0  -0.240   0.1507   1.1826  -2.6813
 BAS  C9    C  CR16  0  -0.309   0.2854   1.0813  -1.3034
 BAS  HC11  H  H     0   0.204  -1.5865   2.2053   2.3745
 BAS  HN2   H  HNH1  0   0.407   0.4922   1.5638   1.9039
 BAS  HC3   H  HCH1  0   0.256  -0.4539  -1.0853   1.1929
 BAS  H311  H  HCH2  0   0.232   2.2686   0.2261   0.8298
 BAS  H312  H  HCH2  0   0.249   1.9020  -1.4564   0.5411
 BAS  H321  H  HCH3  0   0.238   2.9172  -1.2113   2.7767
 BAS  H322  H  HCH3  0   0.224   1.6796  -0.0679   3.2731
 BAS  H323  H  HCH3  0   0.225   1.2488  -1.7460   2.9566
 BAS  HC5   H  HCR6  0   0.249  -0.7616  -2.1046  -0.8918
 BAS  HC6   H  HCR6  0   0.254  -0.9975  -1.9320  -3.3378
 BAS  HC7   H  HCR6  0   0.254  -0.4133   0.1798  -4.4959
 BAS  HC8   H  HCR6  0   0.254   0.4061   2.1100  -3.1781
 BAS  HC9   H  HCR6  0   0.244   0.6396   1.9367  -0.7407

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
 BAS  C1   O1    double    1.219  0.020  1.219
 BAS  C1   N2    single    1.338  0.020  1.338
 BAS  C1   HC11  single    0.930  0.020  1.080
 BAS  N2   C3    single    1.449  0.020  1.449
 BAS  N2   HN2   single    0.860  0.020  1.020
 BAS  C3   C31   single    1.530  0.020  1.530
 BAS  C3   C4    single    1.513  0.020  1.513
 BAS  C3   HC3   single    0.970  0.020  1.090
 BAS  C31  C32   single    1.522  0.020  1.522
 BAS  C31  H311  single    0.970  0.020  1.090
 BAS  C31  H312  single    0.970  0.020  1.090
 BAS  C32  H321  single    0.970  0.020  1.090
 BAS  C32  H322  single    0.970  0.020  1.090
 BAS  C32  H323  single    0.970  0.020  1.090
 BAS  C4   C5    aromatic  1.391  0.020  1.391
 BAS  C4   C9    aromatic  1.392  0.020  1.392
 BAS  C5   C6    aromatic  1.389  0.020  1.389
 BAS  C5   HC5   single    0.930  0.020  1.080
 BAS  C6   C7    aromatic  1.388  0.020  1.388
 BAS  C6   HC6   single    0.930  0.020  1.080
 BAS  C7   C8    aromatic  1.390  0.020  1.390
 BAS  C7   HC7   single    0.930  0.020  1.080
 BAS  C8   C9    aromatic  1.388  0.020  1.388
 BAS  C8   HC8   single    0.930  0.020  1.080
 BAS  C9   HC9   single    0.930  0.020  1.080

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
 BAS  HC11  C1   N2    112.19  3.000
 BAS  HC11  C1   O1    122.77  3.000
 BAS  N2    C1   O1    125.04  3.000
 BAS  HN2   N2   C3    118.98  3.000
 BAS  HN2   N2   C1    117.69  3.000
 BAS  C3    N2   C1    123.25  3.000
 BAS  HC3   C3   C4    108.17  3.000
 BAS  HC3   C3   C31   107.85  3.000
 BAS  C4    C3   C31   110.64  3.000
 BAS  HC3   C3   N2    107.84  3.000
 BAS  C4    C3   N2    112.45  3.000
 BAS  C31   C3   N2    109.73  3.000
 BAS  H312  C31  H311  105.99  3.000
 BAS  H312  C31  C32   109.57  3.000
 BAS  H311  C31  C32   110.47  3.000
 BAS  H312  C31  C3    107.61  3.000
 BAS  H311  C31  C3    109.24  3.000
 BAS  C32   C31  C3    113.65  3.000
 BAS  H323  C32  H322  107.68  3.000
 BAS  H323  C32  H321  107.70  3.000
 BAS  H322  C32  H321  107.37  3.000
 BAS  H323  C32  C31   111.07  3.000
 BAS  H322  C32  C31   112.29  3.000
 BAS  H321  C32  C31   110.53  3.000
 BAS  C9    C4   C5    118.80  3.000
 BAS  C9    C4   C3    121.31  3.000
 BAS  C5    C4   C3    119.82  3.000
 BAS  HC5   C5   C6    119.68  3.000
 BAS  HC5   C5   C4    119.50  3.000
 BAS  C6    C5   C4    120.81  3.000
 BAS  HC6   C6   C7    120.19  3.000
 BAS  HC6   C6   C5    119.77  3.000
 BAS  C7    C6   C5    120.04  3.000
 BAS  HC7   C7   C8    120.22  3.000
 BAS  HC7   C7   C6    120.27  3.000
 BAS  C8    C7   C6    119.51  3.000
 BAS  HC8   C8   C9    119.68  3.000
 BAS  HC8   C8   C7    120.06  3.000
 BAS  C9    C8   C7    120.26  3.000
 BAS  HC9   C9   C8    119.32  3.000
 BAS  HC9   C9   C4    120.11  3.000
 BAS  C8    C9   C4    120.57  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
 BAS  CONST_01  C7    C6   C5   C4    0.00   0.0  0
 BAS  CONST_02  C7    C8   C9   C4    0.00   0.0  0
 BAS  CONST_03  C8    C9   C4   C5    0.00   0.0  0
 BAS  CONST_04  C8    C7   C6   C5    0.00   0.0  0
 BAS  CONST_05  C9    C4   C5   C6    0.00   0.0  0
 BAS  CONST_06  C9    C8   C7   C6    0.00   0.0  0
 BAS  CONST_07  C6    C5   C4   C3  180.00   0.0  0
 BAS  CONST_08  C8    C9   C4   C3  180.00   0.0  0
 BAS  CONST_09  HC6   C6   C5   C4  180.00   0.0  0
 BAS  CONST_10  HC8   C8   C9   C4  180.00   0.0  0
 BAS  CONST_11  HC9   C9   C4   C5  180.00   0.0  0
 BAS  CONST_12  HC7   C7   C6   C5  180.00   0.0  0
 BAS  CONST_13  HC5   C5   C6   C7  180.00   0.0  0
 BAS  CONST_14  C3    N2   C1   O1    0.00   0.0  0
 BAS  CONST_15  HN2   N2   C1   O1  180.00   0.0  0
 BAS  Var_01    H321  C32  C31  C3  176.78  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
 BAS  chir_01  C3  N2  C31  C4  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
 BAS  plan-1  C3    0.020
 BAS  plan-1  C4    0.020
 BAS  plan-1  C5    0.020
 BAS  plan-1  C6    0.020
 BAS  plan-1  C7    0.020
 BAS  plan-1  C8    0.020
 BAS  plan-1  C9    0.020
 BAS  plan-1  HC5   0.020
 BAS  plan-1  HC6   0.020
 BAS  plan-1  HC7   0.020
 BAS  plan-1  HC8   0.020
 BAS  plan-1  HC9   0.020
 BAS  plan-2  C1    0.020
 BAS  plan-2  O1    0.020
 BAS  plan-2  N2    0.020
 BAS  plan-2  C3    0.020
 BAS  plan-2  HC11  0.020
 BAS  plan-2  HN2   0.020

