# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 17:53:51 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: O-(1,1-dihydroxyethyl)-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(O)(O)OC[C@H](N)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
 TIS  TIS  O-(1,1-dihydroxyethyl)-L-serine  L-peptide  21  11  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_TIS
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
 TIS  N     N  NH2    0  -0.794  15.0822  48.8631   0.0780
 TIS  CA    C  CH1    0  -0.251  15.6884  49.2741  -1.1860
 TIS  CB    C  CH2    0  -0.185  17.1664  49.5991  -1.0228
 TIS  OG    O  O2     0  -0.519  17.7012  50.0443  -2.2606
 TIS  C     C  C      0   0.462  15.3871  48.1866  -2.2454
 TIS  O     O  O      0  -0.571  14.2287  48.1392  -2.6727
 TIS  C1T   C  CT     0   0.684  18.8734  49.4428  -2.7061
 TIS  O1T   O  OH1    0  -0.674  19.8888  49.8348  -1.8186
 TIS  O2T   O  OH1    0  -0.731  18.7962  48.0647  -2.7172
 TIS  C2T   C  CH3    0  -0.700  19.1381  49.9872  -4.1060
 TIS  HN    H  HNH2   0   0.336  15.5885  48.0685   0.4524
 TIS  HNA   H  HNH2   0   0.344  15.1900  49.6036   0.7612
 TIS  HA    H  HCH1   0   0.221  15.1696  50.1837  -1.5065
 TIS  HB    H  HCH2   0   0.213  17.2762  50.3962  -0.2783
 TIS  HBA   H  HCH2   0   0.206  17.6943  48.7261  -0.6293
 TIS  OXT   O  OC    -1  -0.615  16.3171  47.3976  -2.5741
 TIS  H2T   H  HCH3   0   0.221  19.2315  51.0737  -4.1029
 TIS  H2TA  H  HCH3   0   0.224  20.0657  49.5696  -4.5004
 TIS  H2TB  H  HCH3   0   0.223  18.3327  49.7132  -4.7884
 TIS  H9    H  HOH1   0   0.445  20.6788  49.3153  -2.0043
 TIS  H10   H  HOH1   0   0.463  17.8318  47.7824  -2.6704

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
 TIS  N    CA    single  1.458  0.019  1.458
 TIS  N    HN    single  0.890  0.020  1.040
 TIS  N    HNA   single  0.890  0.020  1.040
 TIS  CA   CB    single  1.530  0.020  1.530
 TIS  CA   C     single  1.525  0.021  1.525
 TIS  CA   HA    single  0.970  0.020  0.970
 TIS  CB   OG    single  1.420  0.020  1.420
 TIS  CB   HB    single  0.970  0.020  1.090
 TIS  CB   HBA   single  0.970  0.020  1.090
 TIS  OG   C1T   single  1.391  0.020  1.391
 TIS  C    O     deloc   1.231  0.020  1.231
 TIS  C    OXT   deloc   1.263  0.020  1.263
 TIS  C1T  O1T   single  1.404  0.020  1.404
 TIS  C1T  O2T   single  1.380  0.020  1.380
 TIS  C1T  C2T   single  1.525  0.020  1.525
 TIS  C2T  H2T   single  0.970  0.020  1.090
 TIS  C2T  H2TA  single  0.970  0.020  1.090
 TIS  C2T  H2TB  single  0.970  0.020  1.090
 TIS  O1T  H9    single  0.850  0.020  0.980
 TIS  O2T  H10   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
 TIS  HNA   N    HN    105.70  3.000
 TIS  HNA   N    CA    109.49  3.000
 TIS  HN    N    CA    109.44  3.000
 TIS  HA    CA   C     109.00  3.000
 TIS  HA    CA   CB    109.00  3.000
 TIS  C     CA   CB    110.10  1.900
 TIS  HA    CA   N     110.00  3.000
 TIS  C     CA   N     111.00  2.800
 TIS  CB    CA   N     110.50  1.700
 TIS  HBA   CB   HB    106.72  3.000
 TIS  HBA   CB   OG    112.47  3.000
 TIS  HB    CB   OG    109.04  3.000
 TIS  HBA   CB   CA    109.69  3.000
 TIS  HB    CB   CA    108.99  3.000
 TIS  OG    CB   CA    109.83  3.000
 TIS  C1T   OG   CB    117.45  3.000
 TIS  OXT   C    O     125.20  3.000
 TIS  OXT   C    CA    118.27  3.000
 TIS  O     C    CA    120.80  1.700
 TIS  C2T   C1T  O2T   111.02  3.000
 TIS  C2T   C1T  O1T   110.79  3.000
 TIS  O2T   C1T  O1T   108.92  3.000
 TIS  C2T   C1T  OG    106.61  3.000
 TIS  O2T   C1T  OG    112.78  3.000
 TIS  O1T   C1T  OG    106.63  3.000
 TIS  H9    O1T  C1T   108.69  3.000
 TIS  H10   O2T  C1T   109.48  3.000
 TIS  H2TB  C2T  H2TA  107.79  3.000
 TIS  H2TB  C2T  H2T   108.38  3.000
 TIS  H2TA  C2T  H2T   108.03  3.000
 TIS  H2TB  C2T  C1T   110.88  3.000
 TIS  H2TA  C2T  C1T   110.04  3.000
 TIS  H2T   C2T  C1T   111.58  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
 TIS  Var_01  O1T  C1T  OG   CB   -67.67  30.0  3
 TIS  Var_02  H2T  C2T  C1T  OG    58.56  30.0  3
 TIS  Var_03  HB   CB   OG   C1T  110.75  30.0  1

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
 TIS  chir_01  CA  N  CB  C  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
 TIS  plan-1  CA   0.020
 TIS  plan-1  C    0.020
 TIS  plan-1  O    0.020
 TIS  plan-1  OXT  0.020

