# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 04:08:04 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  24  14  .  2022-07-25  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.633  -3.0409  -1.9588   0.4574
 MMS  C1    C  C     0   0.529   3.4012  -0.2960   0.1580
 MMS  O1    O  O     0  -0.428   4.3208   0.4757   0.2431
 MMS  O2    O  OH1   0  -0.590   3.5327  -1.5681  -0.1922
 MMS  N1    N  NH2   0  -0.771   1.7555   1.3648   1.0163
 MMS  C2    C  CH1   0  -0.216   1.9451   0.0657   0.4360
 MMS  N2    N  NR6   0  -0.425  -0.2861   0.0958  -0.6172
 MMS  C8    C  CR16  0  -0.085  -1.0109  -0.9978  -0.2362
 MMS  C4    C  CR16  0   0.065  -0.8644   1.3074  -0.6462
 MMS  C7    C  CR6   0   0.163  -2.3183  -0.8854   0.1004
 MMS  C5    C  CR16  0  -0.509  -2.1776   1.4902  -0.3241
 MMS  C6    C  CR6   0   0.347  -2.9988   0.3980   0.0824
 MMS  O3    O  OC    0  -0.536  -4.1996   0.4557   0.4012
 MMS  HO4   H  HOH1  0   0.462  -3.9346  -1.6334   0.6525
 MMS  HO2   H  HOH1  0   0.486   4.4609  -1.7745  -0.3811
 MMS  HN11  H  HNH2  0   0.366   2.0906   1.3823   1.9698
 MMS  HN12  H  HNH2  0   0.352   2.2773   2.0681   0.5084
 MMS  HC2   H  HCH1  0   0.297   1.5624  -0.6836   1.1369
 MMS  HC31  H  HCH2  0   0.292   1.4467   0.7065  -1.5779
 MMS  HC32  H  HCH2  0   0.295   1.2961  -1.0263  -1.3372
 MMS  HC8   H  HCR6  0   0.308  -0.4907  -1.9462  -0.2322
 MMS  HC4   H  HCR6  0   0.304  -0.2363   2.1309  -0.9515
 MMS  HC5   H  HCR6  0   0.272  -2.5943   2.4866  -0.3797
 MMS  C3    C  CH2   0  -0.346   1.1365  -0.0583  -0.8654

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    1.342  0.020  1.342
 MMS  O4  HO4   single    0.850  0.020  0.980
 MMS  C1  O1    double    1.204  0.020  1.204
 MMS  C1  O2    single    1.326  0.020  1.326
 MMS  C1  C2    single    1.526  0.020  1.526
 MMS  O2  HO2   single    0.850  0.020  0.980
 MMS  N1  C2    single    1.435  0.020  1.435
 MMS  N1  HN11  single    0.890  0.020  1.040
 MMS  N1  HN12  single    0.890  0.020  1.040
 MMS  C2  C3    single    1.537  0.020  1.537
 MMS  C2  HC2   single    0.970  0.020  1.090
 MMS  C3  N2    single    1.452  0.020  1.452
 MMS  C3  HC31  single    0.970  0.020  1.090
 MMS  C3  HC32  single    0.970  0.020  1.090
 MMS  N2  C8    aromatic  1.366  0.020  1.366
 MMS  N2  C4    aromatic  1.343  0.020  1.343
 MMS  C8  C7    aromatic  1.355  0.020  1.355
 MMS  C8  HC8   single    0.930  0.020  1.080
 MMS  C4  C5    aromatic  1.364  0.020  1.364
 MMS  C4  HC4   single    0.930  0.020  1.080
 MMS  C7  C6    aromatic  1.453  0.020  1.453
 MMS  C5  C6    aromatic  1.426  0.020  1.426
 MMS  C5  HC5   single    0.930  0.020  1.080
 MMS  C6  O3    double    1.244  0.020  1.244

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    106.31  3.000
 MMS  C2    C1  O2    111.73  3.000
 MMS  C2    C1  O1    124.35  3.000
 MMS  O2    C1  O1    123.92  3.000
 MMS  HO2   O2  C1    110.54  3.000
 MMS  HN12  N1  HN11  106.88  3.000
 MMS  HN12  N1  C2    110.97  3.000
 MMS  HN11  N1  C2    110.69  3.000
 MMS  HC2   C2  C3    107.63  3.000
 MMS  HC2   C2  N1    108.32  3.000
 MMS  C3    C2  N1    110.23  3.000
 MMS  HC2   C2  C1    106.73  3.000
 MMS  C3    C2  C1    109.18  3.000
 MMS  N1    C2  C1    114.47  3.000
 MMS  C4    N2  C8    119.98  3.000
 MMS  C4    N2  C3    120.93  3.000
 MMS  C8    N2  C3    118.84  3.000
 MMS  HC8   C8  C7    122.41  3.000
 MMS  HC8   C8  N2    116.60  3.000
 MMS  C7    C8  N2    120.99  3.000
 MMS  HC4   C4  C5    121.63  3.000
 MMS  HC4   C4  N2    116.34  3.000
 MMS  C5    C4  N2    122.03  3.000
 MMS  C6    C7  C8    121.49  3.000
 MMS  C6    C7  O4    117.23  3.000
 MMS  C8    C7  O4    121.28  3.000
 MMS  HC5   C5  C6    119.91  3.000
 MMS  HC5   C5  C4    118.82  3.000
 MMS  C6    C5  C4    121.27  3.000
 MMS  O3    C6  C5    126.42  3.000
 MMS  O3    C6  C7    119.34  3.000
 MMS  C5    C6  C7    114.24  3.000
 MMS  HC32  C3  HC31  107.39  3.000
 MMS  HC32  C3  N2    108.18  3.000
 MMS  HC31  C3  N2    108.41  3.000
 MMS  HC32  C3  C2    111.19  3.000
 MMS  HC31  C3  C2    110.31  3.000
 MMS  N2    C3  C2    111.22  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  CONST_16  HO2  O2  C1  O1    0.00   0.0  0
 MMS  Var_01    C8   N2  C3  C2  -85.28  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
 MMS  plan-2  HO2  0.020

