# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:37:18 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-methyl-N-[(1S)-1-phenylethyl]formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N(C)C=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
 PHC  PHC  N-methyl-N-[(1S)-1-phenylethyl]formamide  ligand  25  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PHC
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
 PHC  N     N  NT    0  -0.394  -0.0559   0.1080   1.6202
 PHC  C     C  C1    0   0.252  -0.9282   0.6655   2.4749
 PHC  O     O  O     0  -0.494  -1.4938   0.1001   3.3954
 PHC  CA    C  CH3   0  -0.528   0.3159  -1.2858   1.7231
 PHC  CB    C  CH1   0  -0.188   0.5861   0.9215   0.5926
 PHC  CG2   C  CH3   0  -0.679   2.0682   1.1199   0.8800
 PHC  CG    C  CR6   0   0.136   0.2729   0.3650  -0.7844
 PHC  CD1   C  CR16  0  -0.283  -1.0580   0.3142  -1.1986
 PHC  CD2   C  CR16  0  -0.310   1.2554  -0.1023  -1.6487
 PHC  CE1   C  CR16  0  -0.243  -1.3973  -0.1886  -2.4444
 PHC  CE2   C  CR16  0  -0.237   0.9197  -0.6088  -2.9001
 PHC  CZ    C  CR16  0  -0.267  -0.4062  -0.6545  -3.3015
 PHC  H     H  H     0   0.195  -1.0965   1.7318   2.2570
 PHC  HA1   H  HCH3  0   0.261  -0.2774  -1.7642   2.4959
 PHC  HA2   H  HCH3  0   0.248   0.1360  -1.8016   0.7796
 PHC  HA3   H  HCH3  0   0.247   1.3698  -1.3966   1.9802
 PHC  HB    H  HCH1  0   0.275   0.1170   1.9078   0.6526
 PHC  HG21  H  HCH3  0   0.235   2.6408   0.1931   0.8428
 PHC  HG22  H  HCH3  0   0.247   2.5051   1.8097   0.1581
 PHC  HG23  H  HCH3  0   0.253   2.1942   1.5520   1.8723
 PHC  HD1   H  HCR6  0   0.250  -1.8405   0.6741  -0.5399
 PHC  HD2   H  HCR6  0   0.255   2.2971  -0.0774  -1.3575
 PHC  HE1   H  HCR6  0   0.256  -2.4357  -0.2167  -2.7489
 PHC  HE2   H  HCR6  0   0.256   1.7003  -0.9678  -3.5588
 PHC  HZ    H  HCR6  0   0.257  -0.6696  -1.0481  -4.2746

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
 PHC  N    C     single    1.342  0.020  1.342
 PHC  N    CA    single    1.446  0.020  1.446
 PHC  N    CB    single    1.459  0.020  1.459
 PHC  C    O     double    1.219  0.020  1.219
 PHC  C    H     single    0.930  0.020  1.080
 PHC  CA   HA1   single    0.970  0.020  1.090
 PHC  CA   HA2   single    0.970  0.020  1.090
 PHC  CA   HA3   single    0.970  0.020  1.090
 PHC  CB   CG2   single    1.523  0.020  1.523
 PHC  CB   CG    single    1.518  0.020  1.518
 PHC  CB   HB    single    0.970  0.020  1.090
 PHC  CG2  HG21  single    0.970  0.020  1.090
 PHC  CG2  HG22  single    0.970  0.020  1.090
 PHC  CG2  HG23  single    0.970  0.020  1.090
 PHC  CG   CD1   aromatic  1.395  0.020  1.395
 PHC  CG   CD2   aromatic  1.389  0.020  1.389
 PHC  CD1  CE1   aromatic  1.386  0.020  1.386
 PHC  CD1  HD1   single    0.930  0.020  1.080
 PHC  CD2  CE2   aromatic  1.391  0.020  1.391
 PHC  CD2  HD2   single    0.930  0.020  1.080
 PHC  CE1  CZ    aromatic  1.391  0.020  1.391
 PHC  CE1  HE1   single    0.930  0.020  1.080
 PHC  CE2  CZ    aromatic  1.386  0.020  1.386
 PHC  CE2  HE2   single    0.930  0.020  1.080
 PHC  CZ   HZ    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
 PHC  CB    N    CA    118.31  3.000
 PHC  CB    N    C     120.18  3.000
 PHC  CA    N    C     121.47  3.000
 PHC  H     C    O     121.83  3.000
 PHC  H     C    N     112.05  3.000
 PHC  O     C    N     126.12  3.000
 PHC  HA3   CA   HA2   108.39  3.000
 PHC  HA3   CA   HA1   108.40  3.000
 PHC  HA2   CA   HA1   108.51  3.000
 PHC  HA3   CA   N     111.30  3.000
 PHC  HA2   CA   N     110.61  3.000
 PHC  HA1   CA   N     109.56  3.000
 PHC  HB    CB   CG    106.97  3.000
 PHC  HB    CB   CG2   106.84  3.000
 PHC  CG    CB   CG2   114.82  3.000
 PHC  HB    CB   N     105.98  3.000
 PHC  CG    CB   N     110.09  3.000
 PHC  CG2   CB   N     111.59  3.000
 PHC  HG23  CG2  HG22  107.81  3.000
 PHC  HG23  CG2  HG21  107.91  3.000
 PHC  HG22  CG2  HG21  107.76  3.000
 PHC  HG23  CG2  CB    109.64  3.000
 PHC  HG22  CG2  CB    110.34  3.000
 PHC  HG21  CG2  CB    113.21  3.000
 PHC  CD2   CG   CD1   118.54  3.000
 PHC  CD2   CG   CB    122.80  3.000
 PHC  CD1   CG   CB    118.66  3.000
 PHC  HD1   CD1  CE1   119.34  3.000
 PHC  HD1   CD1  CG    119.74  3.000
 PHC  CE1   CD1  CG    120.92  3.000
 PHC  HD2   CD2  CE2   118.87  3.000
 PHC  HD2   CD2  CG    120.38  3.000
 PHC  CE2   CD2  CG    120.75  3.000
 PHC  HE1   CE1  CZ    120.10  3.000
 PHC  HE1   CE1  CD1   119.82  3.000
 PHC  CZ    CE1  CD1   120.08  3.000
 PHC  HE2   CE2  CZ    120.17  3.000
 PHC  HE2   CE2  CD2   119.61  3.000
 PHC  CZ    CE2  CD2   120.23  3.000
 PHC  HZ    CZ   CE2   120.34  3.000
 PHC  HZ    CZ   CE1   120.17  3.000
 PHC  CE2   CZ   CE1   119.48  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
 PHC  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 PHC  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 PHC  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 PHC  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 PHC  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 PHC  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 PHC  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 PHC  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 PHC  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 PHC  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 PHC  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 PHC  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 PHC  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 PHC  CONST_14  CA   N    C    O      0.00   0.0  0
 PHC  CONST_15  CB   N    C    O    180.00   0.0  0
 PHC  Var_01    HA1  CA   N    C      5.30  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
 PHC  chir_01  CB  N  CG2  CG  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
 PHC  plan-1  CB   0.020
 PHC  plan-1  CG   0.020
 PHC  plan-1  CD1  0.020
 PHC  plan-1  CD2  0.020
 PHC  plan-1  CE1  0.020
 PHC  plan-1  CE2  0.020
 PHC  plan-1  CZ   0.020
 PHC  plan-1  HD1  0.020
 PHC  plan-1  HD2  0.020
 PHC  plan-1  HE1  0.020
 PHC  plan-1  HE2  0.020
 PHC  plan-1  HZ   0.020
 PHC  plan-2  N    0.020
 PHC  plan-2  C    0.020
 PHC  plan-2  O    0.020
 PHC  plan-2  CA   0.020
 PHC  plan-2  CB   0.020
 PHC  plan-2  H    0.020

