# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:37:08 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R)-1-phenylbutan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](N)Cc1ccccc1
#
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
 PO0  PO0  (2R)-1-phenylbutan-2-amine  ligand  26  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PO0
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
 PO0  N    N  NH2   0  -0.785  -1.2450  -0.7181   1.5746
 PO0  CA   C  CH1   0  -0.081   0.0664  -0.1001   1.6885
 PO0  C    C  CH2   0  -0.416   0.2754   0.4281   3.1059
 PO0  CB   C  CH2   0  -0.513   0.3212   1.0229   0.6621
 PO0  CG   C  CR6   0   0.134   0.1650   0.5528  -0.7549
 PO0  CD1  C  CR16  0  -0.322  -1.0093   0.7851  -1.4683
 PO0  CD2  C  CR16  0  -0.304   1.1790  -0.1792  -1.3730
 PO0  CE1  C  CR16  0  -0.241  -1.1670   0.3069  -2.7634
 PO0  CE2  C  CR16  0  -0.241   1.0260  -0.6622  -2.6649
 PO0  CZ   C  CR16  0  -0.274  -0.1496  -0.4203  -3.3659
 PO0  CM   C  CH3   0  -0.658   0.2338  -0.6527   4.1757
 PO0  H    H  HNH2  0   0.332  -1.9618  -0.0040   1.6511
 PO0  HN2  H  HNH2  0   0.346  -1.3569  -1.1211   0.6520
 PO0  HA   H  HCH1  0   0.219   0.8093  -0.8870   1.5094
 PO0  HC1  H  HCH2  0   0.211  -0.4834   1.1907   3.3154
 PO0  HC2  H  HCH2  0   0.219   1.2386   0.9447   3.1446
 PO0  HB1  H  HCH2  0   0.234  -0.3750   1.8437   0.8612
 PO0  HB2  H  HCH2  0   0.237   1.3299   1.4171   0.8137
 PO0  HD1  H  HCR6  0   0.246  -1.8087   1.3527  -1.0055
 PO0  HD2  H  HCR6  0   0.245   2.1009  -0.3724  -0.8354
 PO0  HE1  H  HCR6  0   0.252  -2.0864   0.5028  -3.3008
 PO0  HE2  H  HCR6  0   0.252   1.8255  -1.2274  -3.1269
 PO0  HZ   H  HCR6  0   0.252  -0.2711  -0.7943  -4.3742
 PO0  HM1  H  HCH3  0   0.222   0.3805  -0.2279   5.1694
 PO0  HM2  H  HCH3  0   0.221  -0.7212  -1.1767   4.1723
 PO0  HM3  H  HCH3  0   0.213   1.0195  -1.3932   4.0150

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
 PO0  N    CA   single    1.454  0.020  1.454
 PO0  N    H    single    0.860  0.020  1.020
 PO0  N    HN2  single    0.890  0.020  1.040
 PO0  CA   C    single    1.527  0.020  1.527
 PO0  CA   CB   single    1.543  0.020  1.543
 PO0  CA   HA   single    0.970  0.020  1.090
 PO0  C    CM   single    1.521  0.020  1.521
 PO0  C    HC1  single    0.970  0.020  1.090
 PO0  C    HC2  single    0.970  0.020  1.090
 PO0  CB   CG   single    1.501  0.020  1.501
 PO0  CB   HB1  single    0.970  0.020  1.090
 PO0  CB   HB2  single    0.970  0.020  1.090
 PO0  CG   CD1  aromatic  1.394  0.020  1.394
 PO0  CG   CD2  aromatic  1.395  0.020  1.395
 PO0  CD1  CE1  aromatic  1.390  0.020  1.390
 PO0  CD1  HD1  single    0.930  0.020  1.080
 PO0  CD2  CE2  aromatic  1.388  0.020  1.388
 PO0  CD2  HD2  single    0.930  0.020  1.080
 PO0  CE1  CZ   aromatic  1.388  0.020  1.388
 PO0  CE1  HE1  single    0.930  0.020  1.080
 PO0  CE2  CZ   aromatic  1.390  0.020  1.390
 PO0  CE2  HE2  single    0.930  0.020  1.080
 PO0  CZ   HZ   single    0.930  0.020  1.080
 PO0  CM   HM1  single    0.970  0.020  1.090
 PO0  CM   HM2  single    0.970  0.020  1.090
 PO0  CM   HM3  single    0.970  0.020  1.090

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
 PO0  HN2  N    H    105.70  3.000
 PO0  HN2  N    CA   109.88  3.000
 PO0  H    N    CA   109.39  3.000
 PO0  HA   CA   CB   107.56  3.000
 PO0  HA   CA   C    107.88  3.000
 PO0  CB   CA   C    110.07  3.000
 PO0  HA   CA   N    107.04  3.000
 PO0  CB   CA   N    113.97  3.000
 PO0  C    CA   N    110.07  3.000
 PO0  HC2  C    HC1  105.92  3.000
 PO0  HC2  C    CM   109.56  3.000
 PO0  HC1  C    CM   109.94  3.000
 PO0  HC2  C    CA   108.47  3.000
 PO0  HC1  C    CA   108.86  3.000
 PO0  CM   C    CA   113.78  3.000
 PO0  HB2  CB   HB1  106.92  3.000
 PO0  HB2  CB   CG   109.86  3.000
 PO0  HB1  CB   CG   109.89  3.000
 PO0  HB2  CB   CA   108.82  3.000
 PO0  HB1  CB   CA   108.66  3.000
 PO0  CG   CB   CA   112.52  3.000
 PO0  CD2  CG   CD1  118.24  3.000
 PO0  CD2  CG   CB   120.46  3.000
 PO0  CD1  CG   CB   121.25  3.000
 PO0  HD1  CD1  CE1  119.63  3.000
 PO0  HD1  CD1  CG   119.35  3.000
 PO0  CE1  CD1  CG   121.02  3.000
 PO0  HD2  CD2  CE2  119.55  3.000
 PO0  HD2  CD2  CG   119.45  3.000
 PO0  CE2  CD2  CG   121.00  3.000
 PO0  HE1  CE1  CZ   120.11  3.000
 PO0  HE1  CE1  CD1  119.78  3.000
 PO0  CZ   CE1  CD1  120.11  3.000
 PO0  HE2  CE2  CZ   120.02  3.000
 PO0  HE2  CE2  CD2  119.83  3.000
 PO0  CZ   CE2  CD2  120.14  3.000
 PO0  HZ   CZ   CE2  120.31  3.000
 PO0  HZ   CZ   CE1  120.21  3.000
 PO0  CE2  CZ   CE1  119.49  3.000
 PO0  HM3  CM   HM2  107.71  3.000
 PO0  HM3  CM   HM1  107.55  3.000
 PO0  HM2  CM   HM1  107.94  3.000
 PO0  HM3  CM   C    111.02  3.000
 PO0  HM2  CM   C    111.32  3.000
 PO0  HM1  CM   C    111.12  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
 PO0  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 PO0  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 PO0  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 PO0  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 PO0  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 PO0  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 PO0  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 PO0  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 PO0  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 PO0  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 PO0  CONST_11  HD2  CD2  CG   CD1   180.00   0.0  0
 PO0  CONST_12  HZ   CZ   CE1  CD1   180.00   0.0  0
 PO0  CONST_13  HD1  CD1  CG   CD2   180.00   0.0  0
 PO0  Var_01    CD1  CG   CB   CA     99.04  30.0  2
 PO0  Var_02    HM1  CM   C    CA   -179.60  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
 PO0  chir_01  CA  N  C  CB  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
 PO0  plan-1  CB   0.020
 PO0  plan-1  CG   0.020
 PO0  plan-1  CD1  0.020
 PO0  plan-1  CD2  0.020
 PO0  plan-1  CE1  0.020
 PO0  plan-1  CE2  0.020
 PO0  plan-1  CZ   0.020
 PO0  plan-1  HD1  0.020
 PO0  plan-1  HD2  0.020
 PO0  plan-1  HE1  0.020
 PO0  plan-1  HE2  0.020
 PO0  plan-1  HZ   0.020

