# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 22:03:53 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: N~2~-methyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(N)=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
 ZZJ  ZZJ  N~2~-methyl-L-alaninamide  L-peptide  17  7  .  2019-03-22  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZZJ
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
 ZZJ  N     N  NH1   0  -0.603  12.4740  -6.2726  46.7494
 ZZJ  CA    C  CH1   0  -0.218  13.0676  -5.2860  45.8623
 ZZJ  C     C  C     0   0.512  13.8677  -4.2487  46.6586
 ZZJ  O     O  O     0  -0.490  14.1076  -3.1356  46.2121
 ZZJ  CB    C  CH3   0  -0.672  12.1163  -4.6194  44.8712
 ZZJ  CM    C  CH3   0  -0.527  11.2617  -5.8542  47.4285
 ZZJ  NXT   N  NH2   0  -0.796  14.3203  -4.6871  47.8396
 ZZJ  H     H  HNH1  0   0.359  12.2972  -7.1225  46.2316
 ZZJ  HA    H  HCH1  0   0.275  13.8225  -5.8270  45.2785
 ZZJ  HM1C  H  HCH3  0   0.224  11.4595  -4.9751  48.0445
 ZZJ  HM2C  H  HCH3  0   0.209  10.4228  -5.6131  46.7663
 ZZJ  HM3C  H  HCH3  0   0.237  10.9358  -6.6500  48.0978
 ZZJ  HB1C  H  HCH3  0   0.228  11.3976  -3.9617  45.3610
 ZZJ  HB2C  H  HCH3  0   0.237  12.6631  -4.0258  44.1409
 ZZJ  HB3C  H  HCH3  0   0.231  11.5582  -5.3820  44.3264
 ZZJ  HXT1  H  HNH2  0   0.402  14.0550  -5.6038  48.1619
 ZZJ  HXT2  H  HNH2  0   0.392  14.8766  -4.0946  48.4330

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
 ZZJ  N    CA    single  1.458  0.019  1.458
 ZZJ  N    CM    single  1.451  0.020  1.451
 ZZJ  CA   C     single  1.525  0.021  1.525
 ZZJ  CA   CB    single  1.521  0.033  1.521
 ZZJ  C    O     double  1.231  0.020  1.231
 ZZJ  C    NXT   single  1.339  0.020  1.339
 ZZJ  N    H     single  0.860  0.020  0.860
 ZZJ  CA   HA    single  0.970  0.020  0.970
 ZZJ  CM   HM1C  single  0.970  0.020  1.090
 ZZJ  CM   HM2C  single  0.970  0.020  1.090
 ZZJ  CM   HM3C  single  0.970  0.020  1.090
 ZZJ  CB   HB1C  single  0.970  0.020  1.090
 ZZJ  CB   HB2C  single  0.970  0.020  1.090
 ZZJ  CB   HB3C  single  0.970  0.020  1.090
 ZZJ  NXT  HXT1  single  0.860  0.020  1.020
 ZZJ  NXT  HXT2  single  0.860  0.020  1.020

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
 ZZJ  H     N    CM    109.63  3.000
 ZZJ  H     N    CA    114.00  3.000
 ZZJ  CM    N    CA    115.54  3.000
 ZZJ  HA    CA   CB    109.00  3.000
 ZZJ  HA    CA   C     109.00  3.000
 ZZJ  CB    CA   C     110.50  1.500
 ZZJ  HA    CA   N     110.00  3.000
 ZZJ  CB    CA   N     110.40  1.500
 ZZJ  C     CA   N     111.00  2.800
 ZZJ  NXT   C    O     123.64  3.000
 ZZJ  NXT   C    CA    114.40  3.000
 ZZJ  O     C    CA    120.80  1.700
 ZZJ  HB3C  CB   HB2C  107.65  3.000
 ZZJ  HB3C  CB   HB1C  107.98  3.000
 ZZJ  HB2C  CB   HB1C  107.67  3.000
 ZZJ  HB3C  CB   CA    109.74  3.000
 ZZJ  HB2C  CB   CA    111.13  3.000
 ZZJ  HB1C  CB   CA    112.49  3.000
 ZZJ  HM3C  CM   HM2C  107.63  3.000
 ZZJ  HM3C  CM   HM1C  107.20  3.000
 ZZJ  HM2C  CM   HM1C  107.61  3.000
 ZZJ  HM3C  CM   N     109.08  3.000
 ZZJ  HM2C  CM   N     114.85  3.000
 ZZJ  HM1C  CM   N     110.18  3.000
 ZZJ  HXT2  NXT  HXT1  119.53  3.000
 ZZJ  HXT2  NXT  C     120.95  3.000
 ZZJ  HXT1  NXT  C     119.43  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
 ZZJ  CONST_01  HXT1  NXT  C  CA    0.00   0.0  0
 ZZJ  CONST_02  HXT2  NXT  C  CA  180.00   0.0  0
 ZZJ  Var_01    HM1C  CM   N  CA  -59.89  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
 ZZJ  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
 ZZJ  plan-1  CA    0.020
 ZZJ  plan-1  C     0.020
 ZZJ  plan-1  O     0.020
 ZZJ  plan-1  NXT   0.020
 ZZJ  plan-1  HXT1  0.020
 ZZJ  plan-1  HXT2  0.020

