# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:24:08 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 3-(3-hydroxy-4-oxopyridin-1(4H)-yl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CN1C=CC(=O)C(=C1)O)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
 MMS  MMS  3-(3-hydroxy-4-oxopyridin-1(4H)-yl)-L-alanine  ligand  23  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MMS
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
 MMS  O4    O  OH1    0  -0.636  -3.1355  -1.9058   0.4379
 MMS  C1    C  C      0   0.394   3.4179  -0.3879   0.0587
 MMS  O1    O  O      0  -0.594   4.2735   0.5102   0.1561
 MMS  O2    O  OC    -1  -0.613   3.5986  -1.5632  -0.3171
 MMS  N1    N  NH2    0  -0.783   1.7476   1.2891   1.0022
 MMS  C2    C  CH1    0  -0.221   1.9501  -0.0168   0.4105
 MMS  N2    N  NR6    0  -0.419  -0.3064   0.0528  -0.6255
 MMS  C8    C  CR16   0  -0.086  -1.0688  -1.0134  -0.2476
 MMS  C4    C  CR16   0   0.065  -0.8431   1.2806  -0.6546
 MMS  C7    C  CR6    0   0.159  -2.3746  -0.8570   0.0819
 MMS  C5    C  CR16   0  -0.512  -2.1540   1.5087  -0.3412
 MMS  C6    C  CR6    0   0.342  -3.0137   0.4458   0.0566
 MMS  O3    O  OC     0  -0.545  -4.2176   0.5404   0.3638
 MMS  HO4   H  HOH1   0   0.460  -4.0206  -1.5480   0.6162
 MMS  HN11  H  HNH2   0   0.346   2.0066   1.2563   1.9797
 MMS  HN12  H  HNH2   0   0.331   2.4071   1.9322   0.5787
 MMS  HC2   H  HCH1   0   0.238   1.5803  -0.7693   1.1155
 MMS  HC31  H  HCH2   0   0.266   1.4358   0.5930  -1.6065
 MMS  HC32  H  HCH2   0   0.272   1.2535  -1.1305  -1.3070
 MMS  HC8   H  HCR6   0   0.303  -0.5797  -1.9782  -0.2372
 MMS  HC4   H  HCR6   0   0.298  -0.1840   2.0820  -0.9524
 MMS  HC5   H  HCR6   0   0.267  -2.5341   2.5197  -0.3984
 MMS  C3    C  CH2    0  -0.332   1.1178  -0.1445  -0.8672

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
 MMS  O4  C7    single    1.344  0.020  1.344
 MMS  O4  HO4   single    0.850  0.020  0.980
 MMS  C1  O1    deloc     1.244  0.020  1.244
 MMS  C1  O2    deloc     1.247  0.020  1.247
 MMS  C1  C2    single    1.554  0.020  1.554
 MMS  N1  C2    single    1.448  0.020  1.448
 MMS  N1  HN11  single    0.890  0.020  1.040
 MMS  N1  HN12  single    0.890  0.020  1.040
 MMS  C2  C3    single    1.530  0.020  1.530
 MMS  C2  HC2   single    0.970  0.020  1.090
 MMS  C3  N2    single    1.458  0.020  1.458
 MMS  C3  HC31  single    0.970  0.020  1.090
 MMS  C3  HC32  single    0.970  0.020  1.090
 MMS  N2  C8    aromatic  1.364  0.020  1.364
 MMS  N2  C4    aromatic  1.340  0.020  1.340
 MMS  C8  C7    aromatic  1.356  0.020  1.356
 MMS  C8  HC8   single    0.930  0.020  1.080
 MMS  C4  C5    aromatic  1.367  0.020  1.367
 MMS  C4  HC4   single    0.930  0.020  1.080
 MMS  C7  C6    aromatic  1.451  0.020  1.451
 MMS  C5  C6    aromatic  1.424  0.020  1.424
 MMS  C5  HC5   single    0.930  0.020  1.080
 MMS  C6  O3    double    1.246  0.020  1.246

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
 MMS  HO4   O4  C7    106.09  3.000
 MMS  C2    C1  O2    115.47  3.000
 MMS  C2    C1  O1    117.34  3.000
 MMS  O2    C1  O1    127.17  3.000
 MMS  HN12  N1  HN11  104.93  3.000
 MMS  HN12  N1  C2    108.08  3.000
 MMS  HN11  N1  C2    109.25  3.000
 MMS  HC2   C2  C3    107.24  3.000
 MMS  HC2   C2  N1    108.02  3.000
 MMS  C3    C2  N1    109.90  3.000
 MMS  HC2   C2  C1    107.48  3.000
 MMS  C3    C2  C1    107.74  3.000
 MMS  N1    C2  C1    116.10  3.000
 MMS  C4    N2  C8    119.88  3.000
 MMS  C4    N2  C3    120.77  3.000
 MMS  C8    N2  C3    119.08  3.000
 MMS  HC8   C8  C7    122.42  3.000
 MMS  HC8   C8  N2    116.55  3.000
 MMS  C7    C8  N2    121.02  3.000
 MMS  HC4   C4  C5    121.66  3.000
 MMS  HC4   C4  N2    116.20  3.000
 MMS  C5    C4  N2    122.13  3.000
 MMS  C6    C7  C8    121.57  3.000
 MMS  C6    C7  O4    117.12  3.000
 MMS  C8    C7  O4    121.31  3.000
 MMS  HC5   C5  C6    120.02  3.000
 MMS  HC5   C5  C4    118.74  3.000
 MMS  C6    C5  C4    121.24  3.000
 MMS  O3    C6  C5    126.55  3.000
 MMS  O3    C6  C7    119.30  3.000
 MMS  C5    C6  C7    114.15  3.000
 MMS  HC32  C3  HC31  107.59  3.000
 MMS  HC32  C3  N2    108.15  3.000
 MMS  HC31  C3  N2    107.78  3.000
 MMS  HC32  C3  C2    110.20  3.000
 MMS  HC31  C3  C2    110.53  3.000
 MMS  N2    C3  C2    112.43  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
 MMS  CONST_01  C6   C7  C8  N2    0.00   0.0  0
 MMS  CONST_02  C6   C5  C4  N2    0.00   0.0  0
 MMS  CONST_03  C5   C4  N2  C8    0.00   0.0  0
 MMS  CONST_04  C5   C6  C7  C8    0.00   0.0  0
 MMS  CONST_05  C7   C8  N2  C4    0.00   0.0  0
 MMS  CONST_06  C7   C6  C5  C4    0.00   0.0  0
 MMS  CONST_07  N2   C8  C7  O4  180.00   0.0  0
 MMS  CONST_08  C5   C6  C7  O4  180.00   0.0  0
 MMS  CONST_09  C7   C8  N2  C3  180.00   0.0  0
 MMS  CONST_10  C5   C4  N2  C3  180.00   0.0  0
 MMS  CONST_11  O3   C6  C7  C8  180.00   0.0  0
 MMS  CONST_12  O3   C6  C5  C4  180.00   0.0  0
 MMS  CONST_13  HC5  C5  C4  N2  180.00   0.0  0
 MMS  CONST_14  HC4  C4  N2  C8  180.00   0.0  0
 MMS  CONST_15  HC8  C8  N2  C4  180.00   0.0  0
 MMS  Var_01    C8   N2  C3  C2  -86.63  30.0  2

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
 MMS  chir_01  C2  C1  N1  C3  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
 MMS  plan-1  O4   0.020
 MMS  plan-1  N2   0.020
 MMS  plan-1  C8   0.020
 MMS  plan-1  C4   0.020
 MMS  plan-1  C7   0.020
 MMS  plan-1  C5   0.020
 MMS  plan-1  C6   0.020
 MMS  plan-1  O3   0.020
 MMS  plan-1  HC8  0.020
 MMS  plan-1  HC4  0.020
 MMS  plan-1  HC5  0.020
 MMS  plan-1  C3   0.020
 MMS  plan-2  C1   0.020
 MMS  plan-2  O1   0.020
 MMS  plan-2  O2   0.020
 MMS  plan-2  C2   0.020

