# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 00:30:52 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1ccc(O)cc1)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
 N9K  N9K  '(2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid'  ligand  26  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N9K
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
 N9K  C24  C  C      0   0.387   3.0841   0.4144  -0.0438
 N9K  C26  C  CH2    0  -0.528   0.7294   0.7424   0.7242
 N9K  C28  C  CR16   0  -0.291  -1.4565  -0.4725   1.0800
 N9K  C25  C  CH1    0  -0.179   1.6140  -0.0176  -0.2789
 N9K  C27  C  CR6    0   0.142  -0.7394   0.5568   0.4784
 N9K  C29  C  CR16   0  -0.376  -2.8098  -0.6578   0.8328
 N9K  C30  C  CR6    0   0.331  -3.4807   0.1924  -0.0416
 N9K  C32  C  CR16   0  -0.325  -2.7805   1.2261  -0.6573
 N9K  C33  C  CR16   0  -0.304  -1.4299   1.3968  -0.3926
 N9K  N34  N  NH1    0  -0.568   1.3679  -1.4400  -0.1739
 N9K  O31  O  OH1    0  -0.639  -4.7974   0.0629  -0.3203
 N9K  O61  O  O      0  -0.610   3.7781  -0.3201   0.6876
 N9K  O1   O  OC    -1  -0.618   3.4374   1.4903  -0.5684
 N9K  H1   H  HCH2   0   0.232   0.9838   0.4118   1.7365
 N9K  H2   H  HCH2   0   0.240   0.9793   1.8047   0.6715
 N9K  H4   H  HCH1   0   0.210   1.3171   0.3001  -1.2858
 N9K  H5   H  HCR6   0   0.262  -3.3418  -1.4665   1.3221
 N9K  H6   H  HCR6   0   0.255  -3.2955   1.8956  -1.3359
 N9K  H7   H  HCR6   0   0.241  -0.9023   2.2110  -0.8769
 N9K  H8   H  HCH3   0   0.189   3.0448  -2.0725  -1.3683
 N9K  H9   H  HCH3   0   0.222   1.7666  -3.2635  -1.1096
 N9K  H10  H  HCH3   0   0.213   1.4972  -1.9147  -2.2036
 N9K  H11  H  HNH1   0   0.324   1.7737  -1.7575   0.6987
 N9K  H13  H  HOH1   0   0.471  -5.1661  -0.6874   0.1582
 N9K  C35  C  CH3    0  -0.520   1.9599  -2.1996  -1.2559
 N9K  H3   H  HCR6   0   0.240  -0.9529  -1.1454   1.7632

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
 N9K  O61  C24  deloc     1.247  0.020  1.247
 N9K  C33  C32  aromatic  1.387  0.020  1.387
 N9K  C33  C27  aromatic  1.393  0.020  1.393
 N9K  C24  C25  single    1.550  0.020  1.550
 N9K  C32  C30  aromatic  1.392  0.020  1.392
 N9K  C26  C25  single    1.538  0.020  1.538
 N9K  C26  C27  single    1.501  0.020  1.501
 N9K  C25  N34  single    1.447  0.020  1.447
 N9K  C27  C28  aromatic  1.391  0.020  1.391
 N9K  C30  O31  single    1.352  0.020  1.352
 N9K  C30  C29  aromatic  1.392  0.020  1.392
 N9K  C28  C29  aromatic  1.388  0.020  1.388
 N9K  N34  C35  single    1.448  0.020  1.448
 N9K  C24  O1   deloc     1.248  0.020  1.248
 N9K  C26  H1   single    0.970  0.020  1.090
 N9K  C26  H2   single    0.970  0.020  1.090
 N9K  C28  H3   single    0.930  0.020  1.080
 N9K  C25  H4   single    0.970  0.020  1.090
 N9K  C29  H5   single    0.930  0.020  1.080
 N9K  C32  H6   single    0.930  0.020  1.080
 N9K  C33  H7   single    0.930  0.020  1.080
 N9K  C35  H8   single    0.970  0.020  1.090
 N9K  C35  H9   single    0.970  0.020  1.090
 N9K  C35  H10  single    0.970  0.020  1.090
 N9K  N34  H11  single    0.890  0.020  1.040
 N9K  O31  H13  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
 N9K  O1   C24  O61  126.62  3.000
 N9K  O1   C24  C25  116.42  3.000
 N9K  O61  C24  C25  116.90  3.000
 N9K  H2   C26  H1   106.56  3.000
 N9K  H2   C26  C27  109.65  3.000
 N9K  H1   C26  C27  109.97  3.000
 N9K  H2   C26  C25  108.50  3.000
 N9K  H1   C26  C25  108.67  3.000
 N9K  C27  C26  C25  113.26  3.000
 N9K  H3   C28  C29  118.86  3.000
 N9K  H3   C28  C27  119.52  3.000
 N9K  C29  C28  C27  121.62  3.000
 N9K  H4   C25  N34  107.77  3.000
 N9K  H4   C25  C26  107.45  3.000
 N9K  N34  C25  C26  109.90  3.000
 N9K  H4   C25  C24  108.38  3.000
 N9K  N34  C25  C24  115.10  3.000
 N9K  C26  C25  C24  107.98  3.000
 N9K  C33  C27  C28  117.44  3.000
 N9K  C28  C27  C26  121.68  3.000
 N9K  C33  C27  C26  120.86  3.000
 N9K  H5   C29  C30  120.15  3.000
 N9K  H5   C29  C28  119.83  3.000
 N9K  C30  C29  C28  120.02  3.000
 N9K  O31  C30  C32  118.02  3.000
 N9K  O31  C30  C29  122.71  3.000
 N9K  C32  C30  C29  119.27  3.000
 N9K  H6   C32  C33  120.42  3.000
 N9K  H6   C32  C30  119.79  3.000
 N9K  C33  C32  C30  119.79  3.000
 N9K  H7   C33  C32  118.75  3.000
 N9K  H7   C33  C27  119.39  3.000
 N9K  C32  C33  C27  121.86  3.000
 N9K  H11  N34  C35  108.37  3.000
 N9K  H11  N34  C25  107.59  3.000
 N9K  C35  N34  C25  113.06  3.000
 N9K  H13  O31  C30  110.18  3.000
 N9K  H10  C35  H9   107.19  3.000
 N9K  H10  C35  H8   107.43  3.000
 N9K  H9   C35  H8   107.55  3.000
 N9K  H10  C35  N34  109.76  3.000
 N9K  H9   C35  N34  109.80  3.000
 N9K  H8   C35  N34  114.81  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
 N9K  CONST_01  C32  C33  C27  C28    0.00   0.0  0
 N9K  CONST_02  C32  C30  C29  C28    0.00   0.0  0
 N9K  CONST_03  C30  C32  C33  C27    0.00   0.0  0
 N9K  CONST_04  C30  C29  C28  C27    0.00   0.0  0
 N9K  CONST_05  C33  C32  C30  C29    0.00   0.0  0
 N9K  CONST_06  C33  C27  C28  C29    0.00   0.0  0
 N9K  CONST_07  C32  C33  C27  C26  180.00   0.0  0
 N9K  CONST_08  C29  C28  C27  C26  180.00   0.0  0
 N9K  CONST_09  O31  C30  C29  C28  180.00   0.0  0
 N9K  CONST_10  O31  C30  C32  C33  180.00   0.0  0
 N9K  CONST_11  H7   C33  C27  C28  180.00   0.0  0
 N9K  CONST_12  H6   C32  C33  C27  180.00   0.0  0
 N9K  CONST_13  H5   C29  C28  C27  180.00   0.0  0
 N9K  CONST_14  H3   C28  C29  C30  180.00   0.0  0
 N9K  Var_01    C25  C26  C27  C28   90.40  30.0  2
 N9K  Var_02    H8   C35  N34  C25   57.11  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
 N9K  chir_01  C25  C24  C26  N34  positiv

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
 N9K  plan-1  C26  0.020
 N9K  plan-1  C28  0.020
 N9K  plan-1  C27  0.020
 N9K  plan-1  C29  0.020
 N9K  plan-1  C30  0.020
 N9K  plan-1  C32  0.020
 N9K  plan-1  C33  0.020
 N9K  plan-1  O31  0.020
 N9K  plan-1  H5   0.020
 N9K  plan-1  H6   0.020
 N9K  plan-1  H7   0.020
 N9K  plan-1  H3   0.020
 N9K  plan-2  C24  0.020
 N9K  plan-2  C25  0.020
 N9K  plan-2  O61  0.020
 N9K  plan-2  O1   0.020

