# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:44:57 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)[C@H](C)c1cc(C)ccn1
#
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
 RHV  RHV  'ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate'  ligand  36  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RHV
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
 RHV  C10  C  CH1   0  -0.491   1.1287   1.1488  -0.7724
 RHV  C13  C  CR16  0  -0.360   3.3634  -0.0491  -0.8845
 RHV  C15  C  CH3   0  -0.679   5.5726  -1.2399  -1.0350
 RHV  C17  C  CR16  0  -0.109   3.3698  -0.0781   1.8114
 RHV  C01  C  CH3   0  -0.674  -6.8346  -1.0948   0.4987
 RHV  C02  C  CH2   0  -0.175  -5.7726  -0.0628   0.7799
 RHV  C04  C  C     0   0.598  -3.4701   0.2210   0.3085
 RHV  C06  C  CH2   0  -0.383  -2.2770  -0.4444  -0.3332
 RHV  C08  C  C     0   0.594   0.0293   0.0971  -0.8581
 RHV  C11  C  CH3   0  -0.659   1.3761   1.7275  -2.1642
 RHV  C12  C  CR6   0   0.279   2.3408   0.5130  -0.1346
 RHV  C14  C  CR6   0   0.090   4.4472  -0.6463  -0.2458
 RHV  C16  C  CR16  0  -0.299   4.4383  -0.6561   1.1438
 RHV  N07  N  NH1   0  -0.715  -1.1393   0.4322  -0.2950
 RHV  N18  N  N     0  -0.405   2.3436   0.4948   1.1980
 RHV  O03  O  O2    0  -0.485  -4.5357  -0.5487   0.2231
 RHV  O05  O  O     0  -0.459  -3.4453   1.3082   0.8281
 RHV  O09  O  O     0  -0.358   0.2081  -0.9695  -1.4265
 RHV  H1   H  HCH1  0   0.299   0.8090   1.9580  -0.1103
 RHV  H2   H  HCR6  0   0.269   3.3272  -0.0227  -1.9657
 RHV  H3   H  HCH3  0   0.284   6.1527  -0.4554  -1.5238
 RHV  H4   H  HCH3  0   0.225   6.2502  -1.8117  -0.4037
 RHV  H5   H  HCH3  0   0.241   5.1978  -1.8957  -1.8210
 RHV  H6   H  HCR6  0   0.279   3.3454  -0.0779   2.8959
 RHV  H7   H  HCH3  0   0.250  -6.5870  -2.0584   0.9436
 RHV  H8   H  HCH3  0   0.262  -7.7767  -0.7602   0.9316
 RHV  H9   H  HCH3  0   0.197  -6.9886  -1.2317  -0.5713
 RHV  H10  H  HCH2  0   0.244  -6.0256   0.8947   0.3219
 RHV  H11  H  HCH2  0   0.235  -5.6491   0.0940   1.8528
 RHV  H12  H  HCH2  0   0.282  -2.0758  -1.3830   0.1931
 RHV  H13  H  HCH2  0   0.258  -2.5353  -0.7144  -1.3609
 RHV  H14  H  HCH3  0   0.271   0.4884   2.2505  -2.5192
 RHV  H15  H  HCH3  0   0.223   2.1981   2.4424  -2.1402
 RHV  H16  H  HCH3  0   0.224   1.6168   0.9529  -2.8916
 RHV  H17  H  HCR6  0   0.263   5.2482  -1.1061   1.7034
 RHV  H18  H  HNH1  0   0.386  -1.2348   1.3188   0.1752

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
 RHV  C15  C14  single    1.497  0.020  1.497
 RHV  C16  C14  aromatic  1.390  0.020  1.390
 RHV  C16  C17  aromatic  1.386  0.020  1.386
 RHV  C14  C13  aromatic  1.393  0.020  1.393
 RHV  C17  N18  aromatic  1.326  0.020  1.326
 RHV  C13  C12  aromatic  1.387  0.020  1.387
 RHV  N18  C12  aromatic  1.333  0.020  1.333
 RHV  C12  C10  single    1.510  0.020  1.510
 RHV  C11  C10  single    1.528  0.020  1.528
 RHV  C10  C08  single    1.524  0.020  1.524
 RHV  O09  C08  double    1.222  0.020  1.222
 RHV  C08  N07  single    1.340  0.020  1.340
 RHV  O05  C04  double    1.205  0.020  1.205
 RHV  N07  C06  single    1.437  0.020  1.437
 RHV  C04  C06  single    1.509  0.020  1.509
 RHV  C04  O03  single    1.317  0.020  1.317
 RHV  C02  O03  single    1.441  0.020  1.441
 RHV  C02  C01  single    1.507  0.020  1.507
 RHV  C10  H1   single    0.970  0.020  1.090
 RHV  C13  H2   single    0.930  0.020  1.080
 RHV  C15  H3   single    0.970  0.020  1.090
 RHV  C15  H4   single    0.970  0.020  1.090
 RHV  C15  H5   single    0.970  0.020  1.090
 RHV  C17  H6   single    0.930  0.020  1.080
 RHV  C01  H7   single    0.970  0.020  1.090
 RHV  C01  H8   single    0.970  0.020  1.090
 RHV  C01  H9   single    0.970  0.020  1.090
 RHV  C02  H10  single    0.970  0.020  1.090
 RHV  C02  H11  single    0.970  0.020  1.090
 RHV  C06  H12  single    0.970  0.020  1.090
 RHV  C06  H13  single    0.970  0.020  1.090
 RHV  C11  H14  single    0.970  0.020  1.090
 RHV  C11  H15  single    0.970  0.020  1.090
 RHV  C11  H16  single    0.970  0.020  1.090
 RHV  C16  H17  single    0.930  0.020  1.080
 RHV  N07  H18  single    0.860  0.020  1.020

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
 RHV  H1   C10  C12  106.89  3.000
 RHV  H1   C10  C11  108.59  3.000
 RHV  C12  C10  C11  114.48  3.000
 RHV  H1   C10  C08  109.51  3.000
 RHV  C11  C10  C08  109.09  3.000
 RHV  C12  C10  C08  108.20  3.000
 RHV  H2   C13  C14  119.66  3.000
 RHV  H2   C13  C12  120.37  3.000
 RHV  C14  C13  C12  119.97  3.000
 RHV  H5   C15  H4   108.43  3.000
 RHV  H5   C15  H3   107.00  3.000
 RHV  H4   C15  H3   107.85  3.000
 RHV  H5   C15  C14  111.11  3.000
 RHV  H4   C15  C14  111.75  3.000
 RHV  H3   C15  C14  110.53  3.000
 RHV  H6   C17  N18  116.43  3.000
 RHV  H6   C17  C16  119.93  3.000
 RHV  N18  C17  C16  123.64  3.000
 RHV  H9   C01  H8   107.85  3.000
 RHV  H9   C01  H7   108.78  3.000
 RHV  H8   C01  H7   107.80  3.000
 RHV  H9   C01  C02  111.64  3.000
 RHV  H8   C01  C02  108.96  3.000
 RHV  H7   C01  C02  111.66  3.000
 RHV  H11  C02  H10  108.23  3.000
 RHV  H11  C02  O03  109.35  3.000
 RHV  H10  C02  O03  109.44  3.000
 RHV  H11  C02  C01  111.19  3.000
 RHV  H10  C02  C01  111.04  3.000
 RHV  O03  C02  C01  107.57  3.000
 RHV  O05  C04  O03  124.87  3.000
 RHV  O03  C04  C06  110.75  3.000
 RHV  O05  C04  C06  124.38  3.000
 RHV  H13  C06  H12  106.47  3.000
 RHV  H13  C06  N07  111.26  3.000
 RHV  H12  C06  N07  111.40  3.000
 RHV  H13  C06  C04  108.76  3.000
 RHV  H12  C06  C04  108.59  3.000
 RHV  N07  C06  C04  110.22  3.000
 RHV  O09  C08  N07  122.79  3.000
 RHV  N07  C08  C10  115.66  3.000
 RHV  O09  C08  C10  121.54  3.000
 RHV  H16  C11  H15  108.34  3.000
 RHV  H16  C11  H14  107.68  3.000
 RHV  H15  C11  H14  107.87  3.000
 RHV  H16  C11  C10  112.01  3.000
 RHV  H15  C11  C10  110.53  3.000
 RHV  H14  C11  C10  110.28  3.000
 RHV  N18  C12  C13  122.24  3.000
 RHV  N18  C12  C10  115.45  3.000
 RHV  C13  C12  C10  122.28  3.000
 RHV  C16  C14  C15  121.95  3.000
 RHV  C16  C14  C13  117.17  3.000
 RHV  C15  C14  C13  120.88  3.000
 RHV  H17  C16  C14  121.01  3.000
 RHV  H17  C16  C17  120.07  3.000
 RHV  C14  C16  C17  118.92  3.000
 RHV  H18  N07  C08  119.91  3.000
 RHV  H18  N07  C06  118.30  3.000
 RHV  C08  N07  C06  121.80  3.000
 RHV  C12  N18  C17  118.05  3.000
 RHV  C04  O03  C02  118.18  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
 RHV  CONST_01  C17  C16  C14  C13     0.00   0.0  0
 RHV  CONST_02  C17  N18  C12  C13     0.00   0.0  0
 RHV  CONST_03  C16  C14  C13  C12     0.00   0.0  0
 RHV  CONST_04  C16  C17  N18  C12     0.00   0.0  0
 RHV  CONST_05  N18  C17  C16  C14     0.00   0.0  0
 RHV  CONST_06  N18  C12  C13  C14     0.00   0.0  0
 RHV  CONST_07  C14  C13  C12  C10   180.00   0.0  0
 RHV  CONST_08  C17  N18  C12  C10   180.00   0.0  0
 RHV  CONST_09  C17  C16  C14  C15   180.00   0.0  0
 RHV  CONST_10  C12  C13  C14  C15   180.00   0.0  0
 RHV  CONST_11  H17  C16  C14  C13   180.00   0.0  0
 RHV  CONST_12  H6   C17  N18  C12   180.00   0.0  0
 RHV  CONST_13  H2   C13  C14  C16   180.00   0.0  0
 RHV  CONST_14  C06  N07  C08  C10   180.00   0.0  0
 RHV  CONST_15  O09  C08  N07  C06     0.00   0.0  0
 RHV  CONST_16  H18  N07  C08  C10     0.00   0.0  0
 RHV  Var_01    H3   C15  C14  C13    69.62  30.0  2
 RHV  Var_02    O05  C04  O03  C02     0.46  30.0  1
 RHV  Var_03    C08  N07  C06  C04  -176.84  30.0  2
 RHV  Var_04    H10  C02  O03  C04    56.81  30.0  2
 RHV  Var_05    H7   C01  C02  O03    59.72  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
 RHV  chir_01  C10  C12  C11  C08  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
 RHV  plan-1  C10  0.020
 RHV  plan-1  C13  0.020
 RHV  plan-1  C15  0.020
 RHV  plan-1  C17  0.020
 RHV  plan-1  C12  0.020
 RHV  plan-1  C14  0.020
 RHV  plan-1  C16  0.020
 RHV  plan-1  N18  0.020
 RHV  plan-1  H2   0.020
 RHV  plan-1  H6   0.020
 RHV  plan-1  H17  0.020
 RHV  plan-2  C10  0.020
 RHV  plan-2  C06  0.020
 RHV  plan-2  C08  0.020
 RHV  plan-2  N07  0.020
 RHV  plan-2  O09  0.020
 RHV  plan-2  H18  0.020
 RHV  plan-3  C04  0.020
 RHV  plan-3  C06  0.020
 RHV  plan-3  O03  0.020
 RHV  plan-3  O05  0.020

