# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:08:48 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: N,N-dimethyl-L-methionine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCC[C@H](N(C)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
 2MM  2MM  N,N-dimethyl-L-methionine  ligand  26  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2MM
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
 2MM  CE    C  CH3   0  -0.764   4.2455   0.4464  -0.5740
 2MM  SD    S  S2    0  -0.046   3.0522  -0.6124   0.2714
 2MM  CG    C  CH2   0  -0.540   1.5091   0.0900  -0.3758
 2MM  CB    C  CH2   0  -0.456   0.3259  -0.6757   0.1940
 2MM  CA    C  CH1   0  -0.191  -1.0050  -0.1421  -0.3624
 2MM  C     C  C     0   0.536  -2.1526  -1.0141   0.1407
 2MM  O     O  O     0  -0.430  -3.0032  -0.6678   0.9207
 2MM  N     N  NT    0  -0.403  -1.1732   1.2705  -0.1467
 2MM  CN2   C  CH3   0  -0.516  -2.2062   1.8753  -0.9547
 2MM  CN1   C  CH3   0  -0.525  -1.1706   1.7608   1.2150
 2MM  OXT   O  OH1   0  -0.596  -2.1108  -2.2323  -0.3911
 2MM  HE    H  HCH3  0   0.261   4.1704   0.3375  -1.6552
 2MM  HEA   H  HCH3  0   0.261   4.1031   1.4926  -0.3065
 2MM  HEB   H  HCH3  0   0.273   5.2417   0.1394  -0.2614
 2MM  HG    H  HCH2  0   0.269   1.4552   1.1466  -0.1139
 2MM  HGA   H  HCH2  0   0.259   1.5117   0.0174  -1.4663
 2MM  HB    H  HCH2  0   0.265   0.4174  -1.7303  -0.0705
 2MM  HBA   H  HCH2  0   0.249   0.3368  -0.6310   1.2858
 2MM  HA    H  HCH1  0   0.277  -0.9659  -0.2894  -1.4488
 2MM  HN2   H  HCH3  0   0.201  -3.2289   1.6167  -0.6486
 2MM  HN2A  H  HCH3  0   0.232  -2.1163   2.9621  -0.9064
 2MM  HN2B  H  HCH3  0   0.232  -2.0838   1.5820  -1.9989
 2MM  HN1   H  HCH3  0   0.234  -0.3733   1.3004   1.7980
 2MM  HN1A  H  HCH3  0   0.228  -0.9718   2.8345   1.2051
 2MM  HN1B  H  HCH3  0   0.212  -2.1103   1.6025   1.7549
 2MM  HOXT  H  HOH1  0   0.480  -2.8299  -2.7750  -0.0340

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
 2MM  SD   CE    single  1.805  0.020  1.805
 2MM  CE   HE    single  0.970  0.020  1.090
 2MM  CE   HEA   single  0.970  0.020  1.090
 2MM  CE   HEB   single  0.970  0.020  1.090
 2MM  CG   SD    single  1.815  0.020  1.815
 2MM  CB   CG    single  1.520  0.020  1.520
 2MM  CG   HG    single  0.970  0.020  1.090
 2MM  CG   HGA   single  0.970  0.020  1.090
 2MM  CA   CB    single  1.538  0.020  1.538
 2MM  CB   HB    single  0.970  0.020  1.090
 2MM  CB   HBA   single  0.970  0.020  1.090
 2MM  C    CA    single  1.527  0.020  1.527
 2MM  N    CA    single  1.439  0.020  1.439
 2MM  CA   HA    single  0.970  0.020  1.090
 2MM  O    C     double  1.205  0.020  1.205
 2MM  C    OXT   single  1.330  0.020  1.330
 2MM  CN2  N     single  1.444  0.020  1.444
 2MM  CN1  N     single  1.447  0.020  1.447
 2MM  CN2  HN2   single  0.970  0.020  1.090
 2MM  CN2  HN2A  single  0.970  0.020  1.090
 2MM  CN2  HN2B  single  0.970  0.020  1.090
 2MM  CN1  HN1   single  0.970  0.020  1.090
 2MM  CN1  HN1A  single  0.970  0.020  1.090
 2MM  CN1  HN1B  single  0.970  0.020  1.090
 2MM  OXT  HOXT  single  0.850  0.020  0.980

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
 2MM  HEB   CE   HEA   108.67  3.000
 2MM  HEB   CE   HE    108.66  3.000
 2MM  HEA   CE   HE    109.32  3.000
 2MM  HEB   CE   SD    107.76  3.000
 2MM  HEA   CE   SD    111.22  3.000
 2MM  HE    CE   SD    111.13  3.000
 2MM  CG    SD   CE     99.67  3.000
 2MM  HGA   CG   HG    107.71  3.000
 2MM  HGA   CG   CB    110.03  3.000
 2MM  HG    CG   CB    111.09  3.000
 2MM  HGA   CG   SD    109.15  3.000
 2MM  HG    CG   SD    109.36  3.000
 2MM  CB    CG   SD    109.46  3.000
 2MM  HBA   CB   HB    106.31  3.000
 2MM  HBA   CB   CA    110.85  3.000
 2MM  HB    CB   CA    108.67  3.000
 2MM  HBA   CB   CG    110.25  3.000
 2MM  HB    CB   CG    109.31  3.000
 2MM  CA    CB   CG    111.29  3.000
 2MM  HA    CA   N     106.52  3.000
 2MM  HA    CA   C     106.04  3.000
 2MM  N     CA   C     115.05  3.000
 2MM  HA    CA   CB    106.31  3.000
 2MM  N     CA   CB    112.80  3.000
 2MM  C     CA   CB    109.46  3.000
 2MM  OXT   C    O     122.98  3.000
 2MM  OXT   C    CA    111.58  3.000
 2MM  O     C    CA    125.44  3.000
 2MM  CN1   N    CN2   112.69  3.000
 2MM  CN1   N    CA    118.26  3.000
 2MM  CN2   N    CA    114.26  3.000
 2MM  HN2B  CN2  HN2A  107.49  3.000
 2MM  HN2B  CN2  HN2   107.93  3.000
 2MM  HN2A  CN2  HN2   107.38  3.000
 2MM  HN2B  CN2  N     110.03  3.000
 2MM  HN2A  CN2  N     109.47  3.000
 2MM  HN2   CN2  N     114.30  3.000
 2MM  HN1B  CN1  HN1A  107.63  3.000
 2MM  HN1B  CN1  HN1   107.63  3.000
 2MM  HN1A  CN1  HN1   106.68  3.000
 2MM  HN1B  CN1  N     114.41  3.000
 2MM  HN1A  CN1  N     108.96  3.000
 2MM  HN1   CN1  N     111.19  3.000
 2MM  HOXT  OXT  C     110.02  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
 2MM  CONST_01  HOXT  OXT  C   CA   180.00   0.0  0
 2MM  Var_01    CB    CG   SD  CE   179.09  30.0  1
 2MM  Var_02    CA    CB   CG  SD  -178.23  30.0  1
 2MM  Var_03    HE    CE   SD  CG   -61.80  30.0  3
 2MM  Var_04    HN2   CN2  N   CA    72.52  30.0  3
 2MM  Var_05    HN1   CN1  N   CA    43.94  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
 2MM  chir_01  CA  CB  C  N  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
 2MM  plan-1  CA    0.020
 2MM  plan-1  C     0.020
 2MM  plan-1  O     0.020
 2MM  plan-1  OXT   0.020
 2MM  plan-1  HOXT  0.020

