# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:44:09 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: 2-(methylamino)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=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
 DAM  DAM  '2-(methylamino)prop-2-enoic acid'  peptide  13  7  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DAM
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
 DAM  N    N  NH1    0  -0.636  5.6410  5.5860  6.3238
 DAM  CM   C  CH3    0  -0.516  4.6944  6.4495  6.9656
 DAM  CA   C  C      0   0.175  6.8183  6.0630  5.8217
 DAM  CB   C  C2     0  -0.680  7.0974  7.3676  5.6431
 DAM  C    C  C      0   0.383  7.8315  4.9636  5.4605
 DAM  O    O  O      0  -0.600  7.5111  3.8085  5.8088
 DAM  OXT  O  OC    -1  -0.582  8.8697  5.3118  4.8748
 DAM  H    H  HNH1   0   0.363  5.6910  4.6286  6.6307
 DAM  HM1  H  HCH3   0   0.241  3.8831  5.8536  7.3787
 DAM  HM2  H  HCH3   0   0.205  5.1366  7.0392  7.7792
 DAM  HM3  H  HCH3   0   0.217  4.2576  7.1580  6.2567
 DAM  HB1  H  H      0   0.216  8.0376  7.6621  5.2039
 DAM  HB2  H  H      0   0.215  6.4086  8.1582  5.9106

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
 DAM  N   CM   single  1.433  0.020  1.433
 DAM  N   CA   single  1.458  0.019  1.458
 DAM  N   H    single  0.860  0.020  0.860
 DAM  CM  HM1  single  0.970  0.020  1.090
 DAM  CM  HM2  single  0.970  0.020  1.090
 DAM  CM  HM3  single  0.970  0.020  1.090
 DAM  CA  CB   double  1.521  0.033  1.521
 DAM  CA  C    single  1.525  0.021  1.525
 DAM  CB  HB1  single  0.930  0.020  1.080
 DAM  CB  HB2  single  0.930  0.020  1.080
 DAM  C   O    deloc   1.231  0.020  1.231
 DAM  C   OXT  deloc   1.242  0.020  1.242

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
 DAM  H    N   CA   114.00  3.000
 DAM  H    N   CM   117.99  3.000
 DAM  CA   N   CM   121.57  3.000
 DAM  HM3  CM  HM2  107.06  3.000
 DAM  HM3  CM  HM1  107.65  3.000
 DAM  HM2  CM  HM1  108.25  3.000
 DAM  HM3  CM  N    111.35  3.000
 DAM  HM2  CM  N    112.92  3.000
 DAM  HM1  CM  N    109.43  3.000
 DAM  C    CA  CB   110.50  1.500
 DAM  C    CA  N    111.00  2.800
 DAM  CB   CA  N    110.40  1.500
 DAM  HB2  CB  HB1  117.13  3.000
 DAM  HB2  CB  CA   122.90  3.000
 DAM  HB1  CB  CA   119.96  3.000
 DAM  OXT  C   O    127.27  3.000
 DAM  OXT  C   CA   120.80  1.700
 DAM  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
 DAM  Var_01  O    C   CA  N     -7.70  30.0  2
 DAM  Var_02  CB   CA  N   CM   -13.17  30.0  2
 DAM  Var_03  HB1  CB  CA  N   -177.58   0.0  2
 DAM  Var_04  HM1  CM  N   CA  -174.18  30.0  3

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
 DAM  plan-1  CA   0.020
 DAM  plan-1  C    0.020
 DAM  plan-1  O    0.020
 DAM  plan-1  OXT  0.020
 DAM  plan-2  N    0.020
 DAM  plan-2  CA   0.020
 DAM  plan-2  CB   0.020
 DAM  plan-2  C    0.020
 DAM  plan-2  HB1  0.020
 DAM  plan-2  HB2  0.020

