# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:24:14 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=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
 V6F  V6F  (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide  ligand  27  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_V6F
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
 V6F  O01   O  OH1   0  -0.669   2.3457  -1.9072  -0.9182
 V6F  C02   C  CH1   0  -0.002   1.8188  -1.6992   0.3722
 V6F  C03   C  CH2   0  -0.496   0.3138  -1.8960   0.2959
 V6F  C04   C  CH1   0  -0.164  -0.2016  -0.5746  -0.2938
 V6F  C05   C  C     0   0.551  -1.5657  -0.2214   0.2853
 V6F  N06   N  NH1   0  -0.625  -2.6018  -0.4813  -0.5174
 V6F  C07   C  CH3   0  -0.513  -3.9709  -0.2745  -0.1102
 V6F  O08   O  O     0  -0.499  -1.6890   0.1973   1.4267
 V6F  N09   N  NT    0  -0.458   0.8090   0.3827   0.1098
 V6F  C10   C  C     0   0.519   0.6722   1.6869  -0.1850
 V6F  C11   C  CH3   0  -0.795   1.7728   2.6020   0.2857
 V6F  O12   O  O     0  -0.506  -0.3010   2.0941  -0.8095
 V6F  C13   C  CH2   0  -0.290   1.9229  -0.2406   0.8054
 V6F  H01   H  HOH1  0   0.454   3.2916  -1.7318  -0.8957
 V6F  H02   H  HCH1  0   0.244   2.2837  -2.3610   1.1111
 V6F  H031  H  HCH2  0   0.273   0.0258  -2.7604  -0.3012
 V6F  H032  H  HCH2  0   0.262  -0.0745  -2.0414   1.3057
 V6F  H131  H  HCH2  0   0.247   1.8154  -0.1556   1.8912
 V6F  H132  H  HCH2  0   0.265   2.8795   0.2049   0.5282
 V6F  H04   H  HCH1  0   0.273  -0.2561  -0.6333  -1.3858
 V6F  H06   H  HNH1  0   0.405  -2.4255  -0.7681  -1.4653
 V6F  H071  H  HCH3  0   0.239  -4.2207  -0.8700   0.7681
 V6F  H072  H  HCH3  0   0.238  -4.1718   0.7731   0.1178
 V6F  H073  H  HCH3  0   0.251  -4.6215  -0.5791  -0.9248
 V6F  H111  H  HCH3  0   0.264   1.9428   2.5055   1.3586
 V6F  H112  H  HCH3  0   0.267   2.7148   2.3665  -0.2126
 V6F  H113  H  HCH3  0   0.268   1.5141   3.6339   0.0632

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
 V6F  O01  C02   single  1.409  0.020  1.409
 V6F  C02  C03   single  1.520  0.020  1.520
 V6F  C02  C13   single  1.525  0.020  1.525
 V6F  C03  C04   single  1.536  0.020  1.536
 V6F  C04  C05   single  1.523  0.020  1.523
 V6F  C04  N09   single  1.449  0.020  1.449
 V6F  C05  N06   single  1.336  0.020  1.336
 V6F  C05  O08   double  1.222  0.020  1.222
 V6F  N06  C07   single  1.443  0.020  1.443
 V6F  N09  C10   single  1.344  0.020  1.344
 V6F  N09  C13   single  1.454  0.020  1.454
 V6F  C10  C11   single  1.507  0.020  1.507
 V6F  C10  O12   double  1.226  0.020  1.226
 V6F  O01  H01   single  0.850  0.020  0.980
 V6F  C02  H02   single  0.970  0.020  1.090
 V6F  C03  H031  single  0.970  0.020  1.090
 V6F  C03  H032  single  0.970  0.020  1.090
 V6F  C13  H131  single  0.970  0.020  1.090
 V6F  C13  H132  single  0.970  0.020  1.090
 V6F  C04  H04   single  0.970  0.020  1.090
 V6F  N06  H06   single  0.860  0.020  1.020
 V6F  C07  H071  single  0.970  0.020  1.090
 V6F  C07  H072  single  0.970  0.020  1.090
 V6F  C07  H073  single  0.970  0.020  1.090
 V6F  C11  H111  single  0.970  0.020  1.090
 V6F  C11  H112  single  0.970  0.020  1.090
 V6F  C11  H113  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
 V6F  H01   O01  C02   108.62  3.000
 V6F  H02   C02  C13   110.93  3.000
 V6F  H02   C02  C03   112.08  3.000
 V6F  C13   C02  C03   101.87  3.000
 V6F  H02   C02  O01   111.70  3.000
 V6F  C13   C02  O01   112.07  3.000
 V6F  C03   C02  O01   107.77  3.000
 V6F  H032  C03  H031  107.90  3.000
 V6F  H032  C03  C04   110.51  3.000
 V6F  H031  C03  C04   112.55  3.000
 V6F  H032  C03  C02   108.85  3.000
 V6F  H031  C03  C02   113.09  3.000
 V6F  C04   C03  C02   103.89  3.000
 V6F  H04   C04  N09   110.36  3.000
 V6F  H04   C04  C05   110.30  3.000
 V6F  N09   C04  C05   111.43  3.000
 V6F  H04   C04  C03   110.69  3.000
 V6F  N09   C04  C03   103.14  3.000
 V6F  C05   C04  C03   110.73  3.000
 V6F  O08   C05  N06   123.34  3.000
 V6F  O08   C05  C04   121.65  3.000
 V6F  N06   C05  C04   114.89  3.000
 V6F  H06   N06  C07   118.23  3.000
 V6F  H06   N06  C05   119.06  3.000
 V6F  C07   N06  C05   122.56  3.000
 V6F  H073  C07  H072  108.41  3.000
 V6F  H073  C07  H071  108.29  3.000
 V6F  H072  C07  H071  108.31  3.000
 V6F  H073  C07  N06   108.45  3.000
 V6F  H072  C07  N06   111.79  3.000
 V6F  H071  C07  N06   111.49  3.000
 V6F  C13   N09  C10   126.80  3.000
 V6F  C13   N09  C04   112.61  3.000
 V6F  C10   N09  C04   120.58  3.000
 V6F  O12   C10  C11   122.49  3.000
 V6F  O12   C10  N09   120.99  3.000
 V6F  C11   C10  N09   116.52  3.000
 V6F  H113  C11  H112  108.47  3.000
 V6F  H113  C11  H111  108.82  3.000
 V6F  H112  C11  H111  107.19  3.000
 V6F  H113  C11  C10   109.81  3.000
 V6F  H112  C11  C10   110.90  3.000
 V6F  H111  C11  C10   111.55  3.000
 V6F  H132  C13  H131  107.85  3.000
 V6F  H132  C13  N09   112.04  3.000
 V6F  H131  C13  N09   111.48  3.000
 V6F  H132  C13  C02   112.22  3.000
 V6F  H131  C13  C02   110.45  3.000
 V6F  N09   C13  C02   102.82  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
 V6F  CONST_01  C11   C10  N09  C04  180.00   0.0  0
 V6F  CONST_02  O12   C10  N09  C04    0.00   0.0  0
 V6F  CONST_03  C13   N09  C10  C11    0.00   0.0  0
 V6F  CONST_04  C13   N09  C10  O12  180.00   0.0  0
 V6F  CONST_05  C07   N06  C05  C04  180.00   0.0  0
 V6F  CONST_06  H06   N06  C05  C04    0.00   0.0  0
 V6F  CONST_07  O08   C05  N06  C07    0.00   0.0  0
 V6F  Var_01    C04   N09  C13  C02   20.41  30.0  1
 V6F  Var_02    H111  C11  C10  N09  -54.65  30.0  3
 V6F  Var_03    H071  C07  N06  C05  -59.56  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
 V6F  chir_01  C02  O01  C03  C13  positiv
 V6F  chir_02  C04  N09  C03  C05  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
 V6F  plan-1  C04  0.020
 V6F  plan-1  C05  0.020
 V6F  plan-1  N06  0.020
 V6F  plan-1  C07  0.020
 V6F  plan-1  O08  0.020
 V6F  plan-1  H06  0.020
 V6F  plan-2  C04  0.020
 V6F  plan-2  N09  0.020
 V6F  plan-2  C10  0.020
 V6F  plan-2  C11  0.020
 V6F  plan-2  O12  0.020
 V6F  plan-2  C13  0.020

