# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 14:20:29 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1
#
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
 LWA  LWA  (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide  ligand  31  17  .  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_LWA
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
 LWA  N1   N  NH1   0  -0.743   0.9440   0.7084   0.6225
 LWA  C4   C  CR16  0  -0.259  -2.1835  -0.9907  -0.4231
 LWA  C5   C  CR6   0  -0.057  -3.1174   0.0172  -0.2037
 LWA  C6   C  C     0   0.491  -4.5488  -0.2590  -0.5245
 LWA  C7   C  C     0   0.516   2.0411  -0.0923   0.5484
 LWA  C8   C  CR15  0  -0.102   3.3458   0.6513   0.8302
 LWA  C10  C  CH2   0  -0.513   4.6229   0.2133  -1.1128
 LWA  N    N  NH2   0  -0.820  -5.4556   0.5951  -0.0243
 LWA  C    C  CR16  0  -0.269  -2.6571   1.2412   0.2799
 LWA  O    O  O     0  -0.485  -4.8655  -1.2193  -1.2159
 LWA  C1   C  CR16  0  -0.338  -1.3165   1.4380   0.5433
 LWA  C11  C  CH2   0  -0.151   5.1943  -0.5426   0.0823
 LWA  C2   C  CR6   0   0.386  -0.3862   0.4157   0.3343
 LWA  C3   C  CR16  0  -0.305  -0.8370  -0.8128  -0.1552
 LWA  C9   C  CH2   0  -0.488   3.8490   1.3427  -0.4418
 LWA  O1   O  O     0  -0.445   2.0182  -1.2691   0.2521
 LWA  O2   O  O     0  -0.490   4.3467  -0.2558   1.1947
 LWA  H1   H  HNH1  0   0.419   1.1088   1.6550   0.9339
 LWA  H2   H  HCR6  0   0.264  -2.5120  -1.9465  -0.8083
 LWA  H3   H  HCR5  0   0.277   3.1922   1.3665   1.6455
 LWA  H4   H  HCH2  0   0.259   5.4046   0.5771  -1.7783
 LWA  H5   H  HCH2  0   0.248   3.9556  -0.4206  -1.6977
 LWA  H6   H  HNH2  0   0.413  -5.2275   1.3053   0.6486
 LWA  H7   H  HNH2  0   0.404  -6.4345   0.4310  -0.1940
 LWA  H8   H  HCR6  0   0.260  -3.3298   2.0735   0.4411
 LWA  H9   H  HCR6  0   0.278  -0.9833   2.4007   0.9115
 LWA  H10  H  HCH2  0   0.225   5.2280  -1.6212  -0.0842
 LWA  H11  H  HCH2  0   0.215   6.2081  -0.2046   0.3163
 LWA  H12  H  HCR6  0   0.285  -0.1536  -1.6263  -0.3314
 LWA  H13  H  HCH2  0   0.263   3.0512   1.7554  -1.0589
 LWA  H14  H  HCH2  0   0.262   4.5137   2.1641  -0.1676

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
 LWA  O    C6   double    1.225  0.020  1.225
 LWA  C6   N    single    1.342  0.020  1.342
 LWA  C6   C5   single    1.493  0.020  1.493
 LWA  C    C5   aromatic  1.394  0.020  1.394
 LWA  C    C1   aromatic  1.380  0.020  1.380
 LWA  C5   C4   aromatic  1.391  0.020  1.391
 LWA  C1   C2   aromatic  1.398  0.020  1.398
 LWA  C4   C3   aromatic  1.384  0.020  1.384
 LWA  C2   C3   aromatic  1.397  0.020  1.397
 LWA  C2   N1   single    1.392  0.020  1.392
 LWA  N1   C7   single    1.360  0.020  1.360
 LWA  C11  C10  single    1.525  0.020  1.525
 LWA  C11  O2   single    1.428  0.020  1.428
 LWA  C10  C9   single    1.525  0.020  1.525
 LWA  O2   C8   single    1.399  0.020  1.399
 LWA  C7   C8   single    1.528  0.020  1.528
 LWA  C7   O1   double    1.214  0.020  1.214
 LWA  C9   C8   single    1.533  0.020  1.533
 LWA  N1   H1   single    0.860  0.020  1.020
 LWA  C4   H2   single    0.930  0.020  1.080
 LWA  C8   H3   single    0.970  0.020  1.090
 LWA  C10  H4   single    0.970  0.020  1.090
 LWA  C10  H5   single    0.970  0.020  1.090
 LWA  N    H6   single    0.860  0.020  1.020
 LWA  N    H7   single    0.860  0.020  1.020
 LWA  C    H8   single    0.930  0.020  1.080
 LWA  C1   H9   single    0.930  0.020  1.080
 LWA  C11  H10  single    0.970  0.020  1.090
 LWA  C11  H11  single    0.970  0.020  1.090
 LWA  C3   H12  single    0.930  0.020  1.080
 LWA  C9   H13  single    0.970  0.020  1.090
 LWA  C9   H14  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
 LWA  H1   N1   C2   114.63  3.000
 LWA  H1   N1   C7   115.90  3.000
 LWA  C2   N1   C7   129.46  3.000
 LWA  H2   C4   C3   118.55  3.000
 LWA  H2   C4   C5   119.50  3.000
 LWA  C3   C4   C5   121.95  3.000
 LWA  C    C5   C6   123.61  3.000
 LWA  C    C5   C4   117.97  3.000
 LWA  C6   C5   C4   118.41  3.000
 LWA  O    C6   N    122.31  3.000
 LWA  N    C6   C5   116.74  3.000
 LWA  O    C6   C5   120.95  3.000
 LWA  O1   C7   C8   122.21  3.000
 LWA  O1   C7   N1   124.67  3.000
 LWA  C8   C7   N1   113.09  3.000
 LWA  H3   C8   O2   109.25  3.000
 LWA  H3   C8   C9   111.66  3.000
 LWA  O2   C8   C9   105.89  3.000
 LWA  H3   C8   C7   109.59  3.000
 LWA  C9   C8   C7   110.29  3.000
 LWA  O2   C8   C7   110.08  3.000
 LWA  H5   C10  H4   107.80  3.000
 LWA  H5   C10  C9   110.86  3.000
 LWA  H4   C10  C9   112.69  3.000
 LWA  H5   C10  C11  111.18  3.000
 LWA  H4   C10  C11  112.05  3.000
 LWA  C9   C10  C11  102.26  3.000
 LWA  H7   N    H6   116.67  3.000
 LWA  H7   N    C6   119.35  3.000
 LWA  H6   N    C6   123.09  3.000
 LWA  H8   C    C1   117.75  3.000
 LWA  H8   C    C5   121.44  3.000
 LWA  C1   C    C5   120.80  3.000
 LWA  H9   C1   C2   119.74  3.000
 LWA  H9   C1   C    119.36  3.000
 LWA  C2   C1   C    120.90  3.000
 LWA  H11  C11  H10  108.01  3.000
 LWA  H11  C11  O2   108.75  3.000
 LWA  H10  C11  O2   109.61  3.000
 LWA  H11  C11  C10  111.20  3.000
 LWA  H10  C11  C10  112.44  3.000
 LWA  O2   C11  C10  106.78  3.000
 LWA  C3   C2   C1   118.73  3.000
 LWA  C3   C2   N1   124.45  3.000
 LWA  C1   C2   N1   116.81  3.000
 LWA  H12  C3   C2   121.11  3.000
 LWA  H12  C3   C4   119.24  3.000
 LWA  C2   C3   C4   119.65  3.000
 LWA  H14  C9   H13  107.65  3.000
 LWA  H14  C9   C10  111.02  3.000
 LWA  H13  C9   C10  113.76  3.000
 LWA  H14  C9   C8   109.32  3.000
 LWA  H13  C9   C8   113.61  3.000
 LWA  C10  C9   C8   101.40  3.000
 LWA  C11  O2   C8   110.61  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
 LWA  CONST_01  C1   C    C5   C4    0.00   0.0  0
 LWA  CONST_02  C1   C2   C3   C4    0.00   0.0  0
 LWA  CONST_03  C2   C1   C    C5    0.00   0.0  0
 LWA  CONST_04  C2   C3   C4   C5    0.00   0.0  0
 LWA  CONST_05  C3   C4   C5   C     0.00   0.0  0
 LWA  CONST_06  C3   C2   C1   C     0.00   0.0  0
 LWA  CONST_07  C    C1   C2   N1  180.00   0.0  0
 LWA  CONST_08  C4   C3   C2   N1  180.00   0.0  0
 LWA  CONST_09  C1   C    C5   C6  180.00   0.0  0
 LWA  CONST_10  C3   C4   C5   C6  180.00   0.0  0
 LWA  CONST_11  H8   C    C5   C4  180.00   0.0  0
 LWA  CONST_12  H9   C1   C    C5  180.00   0.0  0
 LWA  CONST_13  H12  C3   C4   C5  180.00   0.0  0
 LWA  CONST_14  H2   C4   C5   C   180.00   0.0  0
 LWA  CONST_15  C2   N1   C7   C8  180.00   0.0  0
 LWA  CONST_16  C1   C2   N1   C7  180.00   0.0  0
 LWA  CONST_17  C3   C2   N1   C7    0.00   0.0  0
 LWA  CONST_18  H1   N1   C2   C1    0.00   0.0  0
 LWA  CONST_19  O1   C7   N1   C2    0.00   0.0  0
 LWA  CONST_20  H6   N    C6   C5    0.00   0.0  0
 LWA  CONST_21  H7   N    C6   C5  180.00   0.0  0
 LWA  Var_01    C10  C11  O2   C8   -2.88  30.0  1
 LWA  Var_02    C11  C10  C9   C8  -34.13  30.0  1
 LWA  Var_03    O2   C11  C10  C9   24.05  30.0  1
 LWA  Var_04    O    C6   C5   C4  -15.20  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
 LWA  chir_01  C8  O2  C7  C9  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
 LWA  plan-1  N1   0.020
 LWA  plan-1  C4   0.020
 LWA  plan-1  C5   0.020
 LWA  plan-1  C6   0.020
 LWA  plan-1  C    0.020
 LWA  plan-1  C1   0.020
 LWA  plan-1  C2   0.020
 LWA  plan-1  C3   0.020
 LWA  plan-1  H2   0.020
 LWA  plan-1  H8   0.020
 LWA  plan-1  H9   0.020
 LWA  plan-1  H12  0.020
 LWA  plan-2  N1   0.020
 LWA  plan-2  C7   0.020
 LWA  plan-2  C8   0.020
 LWA  plan-2  C2   0.020
 LWA  plan-2  O1   0.020
 LWA  plan-2  H1   0.020
 LWA  plan-3  C5   0.020
 LWA  plan-3  C6   0.020
 LWA  plan-3  N    0.020
 LWA  plan-3  O    0.020
 LWA  plan-3  H6   0.020
 LWA  plan-3  H7   0.020

