# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 17:39:05 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (1R,2R)-2-amino-1-phenylpropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)[C@H](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
 NPU  NPU  (1R,2R)-2-amino-1-phenylpropan-1-ol  ligand  24  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NPU
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
 NPU  O1    O  OH1   0  -0.674  -1.4605   0.8408   1.5363
 NPU  C2    C  CH3   0  -0.671  -3.3184  -0.7361  -0.2220
 NPU  N2    N  NH2   0  -0.814  -1.9525   1.0879  -1.0887
 NPU  CA2   C  CH1   0  -0.125  -1.9095  -0.2666  -0.5497
 NPU  CB2   C  CH1   0   0.000  -1.0259  -0.2102   0.7174
 NPU  CD3   C  CR16  0  -0.297   1.1088  -1.2133  -0.1470
 NPU  CD4   C  CR16  0  -0.322   1.1374   1.1049   0.4525
 NPU  CE3   C  CR16  0  -0.242   2.4400  -1.1394  -0.5284
 NPU  CE4   C  CR16  0  -0.238   2.4718   1.1831   0.0686
 NPU  CG2   C  CR6   0   0.087   0.4389  -0.0929   0.3438
 NPU  CZ2   C  CR16  0  -0.271   3.1278   0.0641  -0.4233
 NPU  HO1   H  HOH1  0   0.439  -1.7806   1.5135   0.9100
 NPU  H2    H  HCH3  0   0.235  -3.9365  -0.7569  -1.1210
 NPU  H2A   H  HCH3  0   0.233  -3.3012  -1.7445   0.1915
 NPU  H2B   H  HCH3  0   0.225  -3.8002  -0.0790   0.5028
 NPU  HN2   H  HNH2  0   0.359  -1.0964   1.3007  -1.5864
 NPU  HN2A  H  HNH2  0   0.363  -2.7037   1.1824  -1.7598
 NPU  HA2   H  HCH1  0   0.227  -1.4614  -0.9852  -1.2474
 NPU  HB2   H  HCH1  0   0.240  -1.1578  -1.1483   1.2696
 NPU  HD3   H  HCR6  0   0.245   0.5839  -2.1595  -0.2256
 NPU  HD4   H  HCR6  0   0.245   0.6491   1.9854   0.8485
 NPU  HE3   H  HCR6  0   0.253   2.9424  -2.0226  -0.9019
 NPU  HE4   H  HCR6  0   0.252   3.0003   2.1238   0.1593
 NPU  HZ2   H  HCR6  0   0.253   4.1679   0.1263  -0.7166

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
 NPU  O1   CB2   single    1.401  0.020  1.401
 NPU  C2   CA2   single    1.521  0.020  1.521
 NPU  N2   CA2   single    1.458  0.020  1.458
 NPU  CA2  CB2   single    1.546  0.020  1.546
 NPU  CB2  CG2   single    1.516  0.020  1.516
 NPU  CD3  CE3   aromatic  1.387  0.020  1.387
 NPU  CD3  CG2   aromatic  1.395  0.020  1.395
 NPU  CD4  CE4   aromatic  1.391  0.020  1.391
 NPU  CD4  CG2   aromatic  1.391  0.020  1.391
 NPU  CE3  CZ2   aromatic  1.390  0.020  1.390
 NPU  CE4  CZ2   aromatic  1.387  0.020  1.387
 NPU  O1   HO1   single    0.850  0.020  0.980
 NPU  C2   H2    single    0.970  0.020  1.090
 NPU  C2   H2A   single    0.970  0.020  1.090
 NPU  C2   H2B   single    0.970  0.020  1.090
 NPU  N2   HN2   single    0.890  0.020  1.040
 NPU  N2   HN2A  single    0.890  0.020  1.040
 NPU  CA2  HA2   single    0.970  0.020  1.090
 NPU  CB2  HB2   single    0.970  0.020  1.090
 NPU  CD3  HD3   single    0.930  0.020  1.080
 NPU  CD4  HD4   single    0.930  0.020  1.080
 NPU  CE3  HE3   single    0.930  0.020  1.080
 NPU  CE4  HE4   single    0.930  0.020  1.080
 NPU  CZ2  HZ2   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
 NPU  HO1   O1   CB2  104.14  3.000
 NPU  H2B   C2   H2A  108.19  3.000
 NPU  H2B   C2   H2   107.99  3.000
 NPU  H2A   C2   H2   107.69  3.000
 NPU  H2B   C2   CA2  111.50  3.000
 NPU  H2A   C2   CA2  110.65  3.000
 NPU  H2    C2   CA2  110.68  3.000
 NPU  HN2A  N2   HN2  106.39  3.000
 NPU  HN2A  N2   CA2  110.72  3.000
 NPU  HN2   N2   CA2  110.59  3.000
 NPU  HA2   CA2  CB2  108.16  3.000
 NPU  HA2   CA2  N2   112.67  3.000
 NPU  CB2   CA2  N2   106.61  3.000
 NPU  HA2   CA2  C2   108.25  3.000
 NPU  CB2   CA2  C2   111.36  3.000
 NPU  N2    CA2  C2   109.82  3.000
 NPU  HB2   CB2  CG2  107.85  3.000
 NPU  HB2   CB2  CA2  108.23  3.000
 NPU  CG2   CB2  CA2  110.67  3.000
 NPU  HB2   CB2  O1   108.06  3.000
 NPU  CG2   CB2  O1   112.68  3.000
 NPU  CA2   CB2  O1   109.21  3.000
 NPU  HD3   CD3  CG2  119.59  3.000
 NPU  HD3   CD3  CE3  119.41  3.000
 NPU  CG2   CD3  CE3  121.00  3.000
 NPU  HD4   CD4  CG2  120.18  3.000
 NPU  HD4   CD4  CE4  119.24  3.000
 NPU  CG2   CD4  CE4  120.58  3.000
 NPU  HE3   CE3  CZ2  120.18  3.000
 NPU  HE3   CE3  CD3  119.80  3.000
 NPU  CZ2   CE3  CD3  120.02  3.000
 NPU  HE4   CE4  CZ2  119.97  3.000
 NPU  HE4   CE4  CD4  119.61  3.000
 NPU  CZ2   CE4  CD4  120.42  3.000
 NPU  CD4   CG2  CD3  118.56  3.000
 NPU  CD4   CG2  CB2  122.18  3.000
 NPU  CD3   CG2  CB2  119.25  3.000
 NPU  HZ2   CZ2  CE4  120.27  3.000
 NPU  HZ2   CZ2  CE3  120.32  3.000
 NPU  CE4   CZ2  CE3  119.41  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
 NPU  CONST_01  CE4  CZ2  CE3  CD3    0.00  0.0  0
 NPU  CONST_02  CE4  CD4  CG2  CD3    0.00  0.0  0
 NPU  CONST_03  CE3  CZ2  CE4  CD4    0.00  0.0  0
 NPU  CONST_04  CE3  CD3  CG2  CD4    0.00  0.0  0
 NPU  CONST_05  CZ2  CE3  CD3  CG2    0.00  0.0  0
 NPU  CONST_06  CZ2  CE4  CD4  CG2    0.00  0.0  0
 NPU  CONST_07  CE3  CD3  CG2  CB2  180.00  0.0  0
 NPU  CONST_08  CE4  CD4  CG2  CB2  180.00  0.0  0
 NPU  CONST_09  HZ2  CZ2  CE3  CD3  180.00  0.0  0
 NPU  CONST_10  HD4  CD4  CG2  CD3  180.00  0.0  0
 NPU  CONST_11  HD3  CD3  CG2  CD4  180.00  0.0  0
 NPU  CONST_12  HE4  CE4  CZ2  CE3  180.00  0.0  0
 NPU  CONST_13  HE3  CE3  CZ2  CE4  180.00  0.0  0

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
 NPU  chir_01  CA2  C2  N2   CB2  negativ
 NPU  chir_02  CB2  O1  CA2  CG2  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
 NPU  plan-1  CB2  0.020
 NPU  plan-1  CD3  0.020
 NPU  plan-1  CD4  0.020
 NPU  plan-1  CE3  0.020
 NPU  plan-1  CE4  0.020
 NPU  plan-1  CG2  0.020
 NPU  plan-1  CZ2  0.020
 NPU  plan-1  HD3  0.020
 NPU  plan-1  HD4  0.020
 NPU  plan-1  HE3  0.020
 NPU  plan-1  HE4  0.020
 NPU  plan-1  HZ2  0.020

