# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 17:06:40 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: N-methyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)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
 MAA  MAA  'N-methyl-L-alanine       '  L-peptide  15  7  .  2016-04-26  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAA
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
 MAA  N    N  NH1    0  -0.594  -2.9158  14.5270  13.3603
 MAA  CM   C  CH3    0  -0.513  -3.0210  13.1254  13.0093
 MAA  CA   C  CH1    0  -0.199  -2.1193  15.3324  12.4356
 MAA  CB   C  CH3    0  -0.661  -2.7707  15.5291  11.0718
 MAA  C    C  C      0   0.404  -1.7702  16.6686  13.1492
 MAA  O    O  O      0  -0.602  -2.3678  17.6963  12.7710
 MAA  OXT  O  OC    -1  -0.615  -0.9284  16.5937  14.0663
 MAA  H    H  HNH1   0   0.330  -3.8466  14.9229  13.4217
 MAA  HM1  H  HCH3   0   0.224  -3.6830  12.6220  13.7154
 MAA  HM2  H  HCH3   0   0.189  -3.4019  12.9167  12.0004
 MAA  HM3  H  HCH3   0   0.214  -2.0404  12.6513  13.0896
 MAA  HA   H  HCH1   0   0.198  -1.1771  14.7896  12.2938
 MAA  HB1  H  HCH3   0   0.210  -2.1178  16.0828  10.3949
 MAA  HB2  H  HCH3   0   0.209  -2.9962  14.5757  10.5906
 MAA  HB3  H  HCH3   0   0.206  -3.7015  16.0911  11.1602

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
 MAA  N   CM   single  1.449  0.020  1.449
 MAA  N   CA   single  1.458  0.019  1.458
 MAA  N   H    single  0.860  0.020  0.860
 MAA  CM  HM1  single  0.970  0.020  1.090
 MAA  CM  HM2  single  0.970  0.020  1.090
 MAA  CM  HM3  single  0.970  0.020  1.090
 MAA  CA  CB   single  1.521  0.033  1.521
 MAA  CA  C    single  1.525  0.021  1.525
 MAA  CA  HA   single  0.970  0.020  0.970
 MAA  CB  HB1  single  0.970  0.020  1.090
 MAA  CB  HB2  single  0.970  0.020  1.090
 MAA  CB  HB3  single  0.970  0.020  1.090
 MAA  C   O    deloc   1.231  0.020  1.231
 MAA  C   OXT  deloc   1.247  0.020  1.247

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
 MAA  H    N   CA   114.00  3.000
 MAA  H    N   CM   109.03  3.000
 MAA  CA   N   CM   114.79  3.000
 MAA  HM3  CM  HM2  107.24  3.000
 MAA  HM3  CM  HM1  107.27  3.000
 MAA  HM2  CM  HM1  107.24  3.000
 MAA  HM3  CM  N    109.69  3.000
 MAA  HM2  CM  N    115.57  3.000
 MAA  HM1  CM  N    109.49  3.000
 MAA  HA   CA  C    109.00  3.000
 MAA  HA   CA  CB   109.00  3.000
 MAA  C    CA  CB   110.50  1.500
 MAA  HA   CA  N    110.00  3.000
 MAA  C    CA  N    111.00  2.800
 MAA  CB   CA  N    110.40  1.500
 MAA  HB3  CB  HB2  108.03  3.000
 MAA  HB3  CB  HB1  107.42  3.000
 MAA  HB2  CB  HB1  107.06  3.000
 MAA  HB3  CB  CA   111.02  3.000
 MAA  HB2  CB  CA   111.72  3.000
 MAA  HB1  CB  CA   111.40  3.000
 MAA  OXT  C   O    126.57  3.000
 MAA  OXT  C   CA   115.94  3.000
 MAA  O    C   CA   120.80  1.700

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
 MAA  Var_01  HM1  CM  N  CA  -176.32  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
 MAA  chir_01  CA  N  CB  C  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
 MAA  plan-1  CA   0.020
 MAA  plan-1  C    0.020
 MAA  plan-1  O    0.020
 MAA  plan-1  OXT  0.020

