# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 21:03:27 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(methylsulfonyl)-N-phenyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N(c1ccccc1)[S](C)(=O)=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
 NZ2  NZ2  N-(methylsulfonyl)-N-phenyl-L-alanine  ligand  29  16  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NZ2
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
 NZ2  C01  C  CH3   0  -0.681   0.1274  -2.0900   1.5870
 NZ2  C02  C  CH1   0  -0.217   1.0840  -1.2610   0.7316
 NZ2  C03  C  C     0   0.570   1.5360  -2.0264  -0.5033
 NZ2  O04  O  OH1   0  -0.587   2.1517  -3.1489  -0.1687
 NZ2  O05  O  O     0  -0.430   1.3751  -1.6655  -1.6406
 NZ2  N06  N  N     0  -0.697   0.4990   0.0289   0.3883
 NZ2  C07  C  CR6   0   0.270  -0.9073   0.1920   0.2208
 NZ2  C08  C  CR16  0  -0.233  -1.6578   0.7549   1.2481
 NZ2  C09  C  CR16  0  -0.263  -3.0290   0.9042   1.1037
 NZ2  C10  C  CR16  0  -0.243  -3.6565   0.4897  -0.0645
 NZ2  C11  C  CR16  0  -0.256  -2.9081  -0.0743  -1.0882
 NZ2  C12  C  CR16  0  -0.252  -1.5345  -0.2213  -0.9496
 NZ2  S13  S  S     0   1.333   1.4607   1.3366   0.0625
 NZ2  C14  C  CH3   0  -0.786   1.3799   1.6156  -1.6906
 NZ2  O15  O  OS    0  -0.657   0.8682   2.5032   0.6991
 NZ2  O16  O  OS    0  -0.662   2.8206   0.9509   0.4131
 NZ2  H1   H  HCH3  0   0.263  -0.1556  -1.5260   2.4739
 NZ2  H2   H  HCH3  0   0.249  -0.7783  -2.3671   1.0497
 NZ2  H3   H  HCH3  0   0.268   0.6235  -3.0003   1.9154
 NZ2  H4   H  HCH1  0   0.314   1.9743  -1.0823   1.3380
 NZ2  H5   H  HOH1  0   0.487   2.4380  -3.6255  -0.9626
 NZ2  H6   H  HCR6  0   0.264  -1.1683   1.0664   2.1608
 NZ2  H7   H  HCR6  0   0.263  -3.6074   1.3427   1.9061
 NZ2  H8   H  HCR6  0   0.263  -4.7267   0.6054  -0.1755
 NZ2  H9   H  HCR6  0   0.263  -3.3910  -0.4015  -1.9995
 NZ2  H10  H  HCR6  0   0.272  -0.9515  -0.6583  -1.7484
 NZ2  H11  H  HCH3  0   0.287   0.3432   1.7532  -1.9890
 NZ2  H12  H  HCH3  0   0.303   1.9359   2.5301  -1.8903
 NZ2  H13  H  HCH3  0   0.294   1.8174   0.7756  -2.2196

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
 NZ2  O05  C03  double    1.204  0.020  1.204
 NZ2  C01  C02  single    1.528  0.020  1.528
 NZ2  C03  O04  single    1.323  0.020  1.323
 NZ2  C03  C02  single    1.522  0.020  1.522
 NZ2  C02  N06  single    1.457  0.020  1.457
 NZ2  N06  C07  single    1.426  0.020  1.426
 NZ2  N06  S13  single    1.656  0.020  1.656
 NZ2  C12  C07  aromatic  1.391  0.020  1.391
 NZ2  C12  C11  aromatic  1.388  0.020  1.388
 NZ2  C07  C08  aromatic  1.391  0.020  1.391
 NZ2  C11  C10  aromatic  1.388  0.020  1.388
 NZ2  C10  C09  aromatic  1.389  0.020  1.389
 NZ2  C09  C08  aromatic  1.387  0.020  1.387
 NZ2  O15  S13  double    1.455  0.020  1.455
 NZ2  S13  C14  single    1.777  0.020  1.777
 NZ2  S13  O16  double    1.456  0.020  1.456
 NZ2  C01  H1   single    0.970  0.020  1.090
 NZ2  C01  H2   single    0.970  0.020  1.090
 NZ2  C01  H3   single    0.970  0.020  1.090
 NZ2  C02  H4   single    0.970  0.020  1.090
 NZ2  O04  H5   single    0.850  0.020  0.980
 NZ2  C08  H6   single    0.930  0.020  1.080
 NZ2  C09  H7   single    0.930  0.020  1.080
 NZ2  C10  H8   single    0.930  0.020  1.080
 NZ2  C11  H9   single    0.930  0.020  1.080
 NZ2  C12  H10  single    0.930  0.020  1.080
 NZ2  C14  H11  single    0.970  0.020  1.090
 NZ2  C14  H12  single    0.970  0.020  1.090
 NZ2  C14  H13  single    0.970  0.020  1.090

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
 NZ2  H3   C01  H2   108.39  3.000
 NZ2  H3   C01  H1   107.84  3.000
 NZ2  H2   C01  H1   108.52  3.000
 NZ2  H3   C01  C02  109.74  3.000
 NZ2  H2   C01  C02  112.49  3.000
 NZ2  H1   C01  C02  109.74  3.000
 NZ2  H4   C02  N06  108.26  3.000
 NZ2  H4   C02  C03  106.91  3.000
 NZ2  N06  C02  C03  111.92  3.000
 NZ2  H4   C02  C01  106.76  3.000
 NZ2  N06  C02  C01  111.15  3.000
 NZ2  C03  C02  C01  111.56  3.000
 NZ2  O05  C03  O04  123.73  3.000
 NZ2  O04  C03  C02  111.08  3.000
 NZ2  O05  C03  C02  125.18  3.000
 NZ2  H5   O04  C03  110.33  3.000
 NZ2  S13  N06  C07  117.35  3.000
 NZ2  S13  N06  C02  120.81  3.000
 NZ2  C07  N06  C02  121.66  3.000
 NZ2  C12  C07  C08  119.89  3.000
 NZ2  C08  C07  N06  119.46  3.000
 NZ2  C12  C07  N06  120.65  3.000
 NZ2  H6   C08  C09  120.29  3.000
 NZ2  H6   C08  C07  119.70  3.000
 NZ2  C09  C08  C07  120.01  3.000
 NZ2  H7   C09  C10  120.20  3.000
 NZ2  H7   C09  C08  119.67  3.000
 NZ2  C10  C09  C08  120.13  3.000
 NZ2  H8   C10  C11  120.07  3.000
 NZ2  H8   C10  C09  120.07  3.000
 NZ2  C11  C10  C09  119.86  3.000
 NZ2  H9   C11  C12  119.58  3.000
 NZ2  H9   C11  C10  120.23  3.000
 NZ2  C12  C11  C10  120.19  3.000
 NZ2  H10  C12  C11  120.17  3.000
 NZ2  H10  C12  C07  119.92  3.000
 NZ2  C11  C12  C07  119.92  3.000
 NZ2  O16  S13  O15  119.16  3.000
 NZ2  O16  S13  C14  108.75  3.000
 NZ2  O15  S13  C14  106.69  3.000
 NZ2  O16  S13  N06  106.61  3.000
 NZ2  C14  S13  N06  106.96  3.000
 NZ2  O15  S13  N06  108.10  3.000
 NZ2  H13  C14  H12  110.80  3.000
 NZ2  H13  C14  H11  110.41  3.000
 NZ2  H12  C14  H11  109.28  3.000
 NZ2  H13  C14  S13  109.95  3.000
 NZ2  H12  C14  S13  106.83  3.000
 NZ2  H11  C14  S13  109.50  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
 NZ2  CONST_01  C10  C11  C12  C07    0.00   0.0  0
 NZ2  CONST_02  C10  C09  C08  C07    0.00   0.0  0
 NZ2  CONST_03  C11  C12  C07  C08    0.00   0.0  0
 NZ2  CONST_04  C11  C10  C09  C08    0.00   0.0  0
 NZ2  CONST_05  C12  C11  C10  C09    0.00   0.0  0
 NZ2  CONST_06  C12  C07  C08  C09    0.00   0.0  0
 NZ2  CONST_07  C11  C12  C07  N06  180.00   0.0  0
 NZ2  CONST_08  C09  C08  C07  N06  180.00   0.0  0
 NZ2  CONST_09  H9   C11  C12  C07  180.00   0.0  0
 NZ2  CONST_10  H7   C09  C08  C07  180.00   0.0  0
 NZ2  CONST_11  H10  C12  C07  C08  180.00   0.0  0
 NZ2  CONST_12  H8   C10  C09  C08  180.00   0.0  0
 NZ2  CONST_13  H6   C08  C09  C10  180.00   0.0  0
 NZ2  CONST_18  H5   O04  C03  C02  180.00   0.0  0
 NZ2  Var_01    O15  S13  N06  C07   46.16  30.0  3
 NZ2  Var_02    H11  C14  S13  N06   56.54  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
 NZ2  chir_01  C02  C01  C03  N06  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
 NZ2  plan-1  N06  0.020
 NZ2  plan-1  C07  0.020
 NZ2  plan-1  C08  0.020
 NZ2  plan-1  C09  0.020
 NZ2  plan-1  C10  0.020
 NZ2  plan-1  C11  0.020
 NZ2  plan-1  C12  0.020
 NZ2  plan-1  H6   0.020
 NZ2  plan-1  H7   0.020
 NZ2  plan-1  H8   0.020
 NZ2  plan-1  H9   0.020
 NZ2  plan-1  H10  0.020
 NZ2  plan-2  C02  0.020
 NZ2  plan-2  N06  0.020
 NZ2  plan-2  C07  0.020
 NZ2  plan-2  S13  0.020
 NZ2  plan-3  C02  0.020
 NZ2  plan-3  C03  0.020
 NZ2  plan-3  O04  0.020
 NZ2  plan-3  O05  0.020
 NZ2  plan-3  H5   0.020

