# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:52:43 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: 2-(aminomethyl)-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccccc1C[C@H](N)C(O)=O
#
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
 LWI  LWI  2-(aminomethyl)-L-phenylalanine  L-peptide  27  14  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_LWI
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
 LWI  N    N  NH2    0  -0.809  -34.6740  -35.5484  18.5572
 LWI  CA   C  CH1    0  -0.172  -33.2539  -35.5098  18.2105
 LWI  CB   C  CH2    0  -0.525  -32.7183  -36.9419  18.0718
 LWI  C    C  C      0   0.395  -33.0865  -34.7251  16.8824
 LWI  O    O  O      0  -0.604  -33.4748  -35.2901  15.8409
 LWI  C1   C  CR6    0   0.097  -32.8104  -37.7437  19.3426
 LWI  C2   C  CR16   0  -0.306  -33.9369  -38.5319  19.5672
 LWI  C3   C  CR16   0  -0.256  -34.0932  -39.2664  20.7349
 LWI  C4   C  CR16   0  -0.258  -33.1019  -39.2231  21.7013
 LWI  C5   C  CR16   0  -0.296  -31.9646  -38.4547  21.4860
 LWI  C6   C  CR6    0   0.027  -31.8031  -37.7095  20.3224
 LWI  C7   C  CH2    0  -0.346  -30.5505  -36.8936  20.0947
 LWI  N8   N  NH2    0  -0.797  -29.6464  -36.9030  21.2301
 LWI  H1   H  HNH2   0   0.340  -34.7817  -35.9446  19.4836
 LWI  H2   H  HNH2   0   0.338  -35.0233  -34.6004  18.6351
 LWI  H4   H  HCH1   0   0.182  -32.6590  -34.9939  18.9786
 LWI  H5   H  HCH2   0   0.235  -33.2903  -37.4392  17.2870
 LWI  H6   H  HCH2   0   0.232  -31.6842  -36.8978  17.7203
 LWI  H8   H  HCR6   0   0.240  -34.7075  -38.5756  18.8061
 LWI  H9   H  HCR6   0   0.244  -34.9810  -39.8681  20.8833
 LWI  H10  H  HCR6   0   0.243  -33.2038  -39.7910  22.6177
 LWI  H11  H  HCR6   0   0.243  -31.1838  -38.4385  22.2348
 LWI  H12  H  HCH2   0   0.239  -30.0148  -37.3164  19.2387
 LWI  H13  H  HCH2   0   0.221  -30.8406  -35.8814  19.7842
 LWI  H14  H  HNH2   0   0.355  -28.7789  -36.4588  20.9595
 LWI  H15  H  HNH2   0   0.344  -30.0269  -36.3303  21.9737
 LWI  O1   O  OC    -1  -0.605  -32.5936  -33.5828  16.9752

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
 LWI  O   C    deloc     1.231  0.020  1.231
 LWI  C   CA   single    1.525  0.021  1.525
 LWI  CB  CA   single    1.530  0.020  1.530
 LWI  CB  C1   single    1.505  0.020  1.505
 LWI  CA  N    single    1.458  0.019  1.458
 LWI  C1  C2   aromatic  1.393  0.020  1.393
 LWI  C1  C6   aromatic  1.406  0.020  1.406
 LWI  C2  C3   aromatic  1.388  0.020  1.388
 LWI  C7  C6   single    1.512  0.020  1.512
 LWI  C7  N8   single    1.451  0.020  1.451
 LWI  C6  C5   aromatic  1.391  0.020  1.391
 LWI  C3  C4   aromatic  1.385  0.020  1.385
 LWI  C5  C4   aromatic  1.389  0.020  1.389
 LWI  N   H1   single    0.890  0.020  1.040
 LWI  N   H2   single    0.890  0.020  1.040
 LWI  CA  H4   single    0.970  0.020  1.090
 LWI  CB  H5   single    0.970  0.020  1.090
 LWI  CB  H6   single    0.970  0.020  1.090
 LWI  C2  H8   single    0.930  0.020  1.080
 LWI  C3  H9   single    0.930  0.020  1.080
 LWI  C4  H10  single    0.930  0.020  1.080
 LWI  C5  H11  single    0.930  0.020  1.080
 LWI  C7  H12  single    0.970  0.020  1.090
 LWI  C7  H13  single    0.970  0.020  1.090
 LWI  N8  H14  single    0.890  0.020  1.040
 LWI  N8  H15  single    0.890  0.020  1.040
 LWI  C   O1   deloc     1.248  0.020  1.248

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
 LWI  H2   N   H1   105.00  3.000
 LWI  H2   N   CA   109.17  3.000
 LWI  H1   N   CA   109.29  3.000
 LWI  H4   CA  C    107.59  3.000
 LWI  H4   CA  CB   108.17  3.000
 LWI  C    CA  CB   110.10  1.900
 LWI  H4   CA  N    111.84  3.000
 LWI  CB   CA  N    110.50  1.700
 LWI  C    CA  N    111.00  2.800
 LWI  H6   CB  H5   106.45  3.000
 LWI  H6   CB  C1   110.54  3.000
 LWI  H5   CB  C1   109.41  3.000
 LWI  H6   CB  CA   108.75  3.000
 LWI  H5   CB  CA   107.89  3.000
 LWI  C1   CB  CA   113.53  3.000
 LWI  O1   C   O    126.88  3.000
 LWI  O1   C   CA   116.23  3.000
 LWI  O    C   CA   120.80  1.700
 LWI  C6   C1  C2   118.74  3.000
 LWI  C6   C1  CB   122.12  3.000
 LWI  C2   C1  CB   119.14  3.000
 LWI  H8   C2  C3   119.29  3.000
 LWI  H8   C2  C1   118.98  3.000
 LWI  C3   C2  C1   121.73  3.000
 LWI  H9   C3  C4   120.57  3.000
 LWI  H9   C3  C2   120.11  3.000
 LWI  C4   C3  C2   119.32  3.000
 LWI  H10  C4  C5   119.88  3.000
 LWI  H10  C4  C3   120.45  3.000
 LWI  C5   C4  C3   119.67  3.000
 LWI  H11  C5  C6   119.15  3.000
 LWI  H11  C5  C4   119.45  3.000
 LWI  C6   C5  C4   121.39  3.000
 LWI  C7   C6  C5   120.74  3.000
 LWI  C5   C6  C1   119.13  3.000
 LWI  C7   C6  C1   120.12  3.000
 LWI  H13  C7  H12  105.32  3.000
 LWI  H13  C7  N8   113.06  3.000
 LWI  H12  C7  N8   107.72  3.000
 LWI  H13  C7  C6   108.74  3.000
 LWI  H12  C7  C6   108.34  3.000
 LWI  N8   C7  C6   113.25  3.000
 LWI  H15  N8  H14  105.69  3.000
 LWI  H15  N8  C7   109.67  3.000
 LWI  H14  N8  C7   108.79  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
 LWI  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 LWI  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 LWI  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 LWI  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 LWI  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 LWI  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 LWI  CONST_07  C3   C2  C1  CB  180.00   0.0  0
 LWI  CONST_08  C5   C6  C1  CB  180.00   0.0  0
 LWI  CONST_09  C7   C6  C1  C2  180.00   0.0  0
 LWI  CONST_10  C7   C6  C5  C4  180.00   0.0  0
 LWI  CONST_11  H9   C3  C2  C1  180.00   0.0  0
 LWI  CONST_12  H11  C5  C6  C1  180.00   0.0  0
 LWI  CONST_13  H10  C4  C3  C2  180.00   0.0  0
 LWI  CONST_14  H8   C2  C3  C4  180.00   0.0  0
 LWI  Var_01    C2   C1  CB  CA   92.63  30.0  2
 LWI  Var_02    N8   C7  C6  C1  176.70  30.0  2
 LWI  Var_03    H14  N8  C7  C6  171.62  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
 LWI  chir_01  CA  C  CB  N  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
 LWI  plan-1  CB   0.020
 LWI  plan-1  C1   0.020
 LWI  plan-1  C2   0.020
 LWI  plan-1  C3   0.020
 LWI  plan-1  C4   0.020
 LWI  plan-1  C5   0.020
 LWI  plan-1  C6   0.020
 LWI  plan-1  C7   0.020
 LWI  plan-1  H8   0.020
 LWI  plan-1  H9   0.020
 LWI  plan-1  H10  0.020
 LWI  plan-1  H11  0.020
 LWI  plan-2  CA   0.020
 LWI  plan-2  C    0.020
 LWI  plan-2  O    0.020
 LWI  plan-2  O1   0.020

