# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:10:09 2021
#   Inital geometry file: a 136 line input string
#   Ligand name: N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)[C@H](N(C(=O)CC)c1ccc(cc1)C(C)(C)C)c2cccnc2
#
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
 VEY  VEY  N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide  ligand  56  27  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VEY
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
 VEY  N1   N  NT    0  -0.559   7.8941  -1.2950  21.6267
 VEY  C4   C  C     0   0.560   7.0395  -2.3414  21.4152
 VEY  C5   C  CH2   0  -0.581   7.5756  -3.7334  21.6725
 VEY  C6   C  CH3   0  -0.656   6.6890  -4.8204  21.0886
 VEY  C7   C  CR6   0   0.202   9.1338  -1.4720  22.3073
 VEY  C8   C  CR16  0  -0.230   9.1509  -1.6957  23.6796
 VEY  C10  C  CR6   0   0.209  11.5748  -1.7899  23.6718
 VEY  C13  C  CT    0  -0.174  12.8736  -1.9441  24.4538
 VEY  C15  C  CH3   0  -0.631  12.9053  -3.3290  25.1151
 VEY  C17  C  CR6   0   0.071   6.9802   0.2864  19.9572
 VEY  C20  C  CR16  0  -0.321   5.5564   1.2677  18.3036
 VEY  C21  C  CR16  0  -0.186   5.8424   1.0096  19.6353
 VEY  O1   O  O     0  -0.470   5.9033  -2.1444  21.0236
 VEY  C12  C  CR16  0  -0.217  10.3345  -1.4141  21.6209
 VEY  C11  C  CR16  0  -0.339  11.5376  -1.5675  22.2983
 VEY  C16  C  CH3   0  -0.666  14.1082  -1.8017  23.5642
 VEY  C14  C  CH3   0  -0.633  12.9352  -0.8587  25.5373
 VEY  C9   C  CR16  0  -0.312  10.3521  -1.8613  24.3435
 VEY  C3   C  CH1   0  -0.285   7.3515   0.0478  21.3971
 VEY  C2   C  C     0   0.548   8.3773   1.1124  21.8245
 VEY  O    O  O     0  -0.467   9.2185   1.5306  21.0472
 VEY  N    N  NH1   0  -0.609   8.2396   1.5434  23.0814
 VEY  C1   C  CH2   0  -0.297   9.1512   2.4901  23.6937
 VEY  C    C  CH3   0  -0.659  10.4425   1.8541  24.1830
 VEY  N2   N  N     0  -0.406   7.5164   0.0859  17.6309
 VEY  C19  C  CR16  0  -0.076   6.4249   0.7849  17.3379
 VEY  C18  C  CR16  0  -0.087   7.7815  -0.1500  18.9085
 VEY  H1   H  HCH2  0   0.275   7.6726  -3.8706  22.7535
 VEY  H2   H  HCH2  0   0.266   8.5915  -3.8182  21.2804
 VEY  H3   H  HCH3  0   0.234   7.1082  -5.7992  21.3190
 VEY  H4   H  HCH3  0   0.228   5.6810  -4.7860  21.4989
 VEY  H5   H  HCH3  0   0.228   6.6137  -4.7381  20.0046
 VEY  H6   H  HCR6  0   0.263   8.2201  -1.7420  24.2323
 VEY  H7   H  HCH3  0   0.228  12.0764  -3.4696  25.8111
 VEY  H8   H  HCH3  0   0.229  12.8541  -4.1240  24.3692
 VEY  H9   H  HCH3  0   0.228  13.8312  -3.4570  25.6802
 VEY  H11  H  HCR6  0   0.267   5.1818   1.3649  20.4174
 VEY  H12  H  HCR6  0   0.263  10.3390  -1.2504  20.5513
 VEY  H13  H  HCR6  0   0.253  12.4523  -1.5078  21.7249
 VEY  H14  H  HCH3  0   0.238  15.0097  -1.8933  24.1719
 VEY  H15  H  HCH3  0   0.231  14.1536  -2.5717  22.7917
 VEY  H16  H  HCH3  0   0.230  14.1466  -0.8271  23.0740
 VEY  H17  H  HCH3  0   0.228  12.0931  -0.9221  26.2265
 VEY  H18  H  HCH3  0   0.229  13.8510  -0.9587  26.1233
 VEY  H19  H  HCH3  0   0.233  12.9276   0.1385  25.0936
 VEY  H20  H  HCR6  0   0.251  10.3275  -2.0368  25.4118
 VEY  H21  H  HCH1  0   0.288   6.4486   0.1682  22.0055
 VEY  H22  H  HNH1  0   0.407   7.5459   1.1112  23.6698
 VEY  H23  H  HCH2  0   0.242   9.3648   3.2807  22.9744
 VEY  H24  H  HCH2  0   0.249   8.6190   2.9535  24.5234
 VEY  H25  H  HCH3  0   0.228  11.0878   2.6144  24.6243
 VEY  H26  H  HCH3  0   0.229  10.2489   1.0936  24.9391
 VEY  H27  H  HCH3  0   0.234  10.9853   1.3786  23.3668
 VEY  H28  H  HCR6  0   0.262   6.2309   0.9658  16.2865
 VEY  H29  H  HCR6  0   0.259   8.6741  -0.7322  19.1096
 VEY  H10  H  HCR6  0   0.270   4.6747   1.8246  18.0177

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
 VEY  C19  N2   aromatic  1.329  0.020  1.329
 VEY  C19  C20  aromatic  1.386  0.020  1.386
 VEY  N2   C18  aromatic  1.326  0.020  1.326
 VEY  C20  C21  aromatic  1.386  0.020  1.386
 VEY  C18  C17  aromatic  1.390  0.020  1.390
 VEY  C21  C17  aromatic  1.386  0.020  1.386
 VEY  C17  C3   single    1.506  0.020  1.506
 VEY  C6   C5   single    1.519  0.020  1.519
 VEY  O    C2   double    1.219  0.020  1.219
 VEY  O1   C4   double    1.218  0.020  1.218
 VEY  C4   C5   single    1.514  0.020  1.514
 VEY  C4   N1   single    1.367  0.020  1.367
 VEY  C3   N1   single    1.466  0.020  1.466
 VEY  C3   C2   single    1.539  0.020  1.539
 VEY  N1   C7   single    1.425  0.020  1.425
 VEY  C2   N    single    1.336  0.020  1.336
 VEY  C12  C7   aromatic  1.384  0.020  1.384
 VEY  C12  C11  aromatic  1.389  0.020  1.389
 VEY  C7   C8   aromatic  1.390  0.020  1.390
 VEY  C11  C10  aromatic  1.392  0.020  1.392
 VEY  N    C1   single    1.450  0.020  1.450
 VEY  C1   C    single    1.520  0.020  1.520
 VEY  C16  C13  single    1.528  0.020  1.528
 VEY  C8   C9   aromatic  1.382  0.020  1.382
 VEY  C10  C9   aromatic  1.397  0.020  1.397
 VEY  C10  C13  single    1.524  0.020  1.524
 VEY  C13  C14  single    1.535  0.020  1.535
 VEY  C13  C15  single    1.535  0.020  1.535
 VEY  C5   H1   single    0.970  0.020  1.090
 VEY  C5   H2   single    0.970  0.020  1.090
 VEY  C6   H3   single    0.970  0.020  1.090
 VEY  C6   H4   single    0.970  0.020  1.090
 VEY  C6   H5   single    0.970  0.020  1.090
 VEY  C8   H6   single    0.930  0.020  1.080
 VEY  C15  H7   single    0.970  0.020  1.090
 VEY  C15  H8   single    0.970  0.020  1.090
 VEY  C15  H9   single    0.970  0.020  1.090
 VEY  C20  H10  single    0.930  0.020  1.080
 VEY  C21  H11  single    0.930  0.020  1.080
 VEY  C12  H12  single    0.930  0.020  1.080
 VEY  C11  H13  single    0.930  0.020  1.080
 VEY  C16  H14  single    0.970  0.020  1.090
 VEY  C16  H15  single    0.970  0.020  1.090
 VEY  C16  H16  single    0.970  0.020  1.090
 VEY  C14  H17  single    0.970  0.020  1.090
 VEY  C14  H18  single    0.970  0.020  1.090
 VEY  C14  H19  single    0.970  0.020  1.090
 VEY  C9   H20  single    0.930  0.020  1.080
 VEY  C3   H21  single    0.970  0.020  1.090
 VEY  N    H22  single    0.860  0.020  1.020
 VEY  C1   H23  single    0.970  0.020  1.090
 VEY  C1   H24  single    0.970  0.020  1.090
 VEY  C    H25  single    0.970  0.020  1.090
 VEY  C    H26  single    0.970  0.020  1.090
 VEY  C    H27  single    0.970  0.020  1.090
 VEY  C19  H28  single    0.930  0.020  1.080
 VEY  C18  H29  single    0.930  0.020  1.080

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
 VEY  C3   N1   C7   120.69  3.000
 VEY  C7   N1   C4   121.49  3.000
 VEY  C3   N1   C4   116.44  3.000
 VEY  O1   C4   C5   122.26  3.000
 VEY  C5   C4   N1   117.14  3.000
 VEY  O1   C4   N1   120.59  3.000
 VEY  H2   C5   H1   105.22  3.000
 VEY  H2   C5   C6   110.44  3.000
 VEY  H1   C5   C6   109.98  3.000
 VEY  H2   C5   C4   109.86  3.000
 VEY  H1   C5   C4   108.34  3.000
 VEY  C6   C5   C4   112.70  3.000
 VEY  H5   C6   H4   107.97  3.000
 VEY  H5   C6   H3   107.74  3.000
 VEY  H4   C6   H3   107.76  3.000
 VEY  H5   C6   C5   111.63  3.000
 VEY  H4   C6   C5   111.89  3.000
 VEY  H3   C6   C5   109.69  3.000
 VEY  C12  C7   C8   119.05  3.000
 VEY  C8   C7   N1   120.13  3.000
 VEY  C12  C7   N1   120.83  3.000
 VEY  H6   C8   C9   119.76  3.000
 VEY  H6   C8   C7   119.99  3.000
 VEY  C9   C8   C7   120.26  3.000
 VEY  C9   C10  C11  117.34  3.000
 VEY  C9   C10  C13  119.61  3.000
 VEY  C11  C10  C13  123.04  3.000
 VEY  C14  C13  C16  108.21  3.000
 VEY  C14  C13  C15  109.45  3.000
 VEY  C16  C13  C15  108.56  3.000
 VEY  C15  C13  C10  109.27  3.000
 VEY  C14  C13  C10  108.95  3.000
 VEY  C16  C13  C10  112.36  3.000
 VEY  H9   C15  H8   107.94  3.000
 VEY  H9   C15  H7   107.38  3.000
 VEY  H8   C15  H7   107.84  3.000
 VEY  H9   C15  C13  110.25  3.000
 VEY  H8   C15  C13  111.21  3.000
 VEY  H7   C15  C13  112.05  3.000
 VEY  C18  C17  C3   121.97  3.000
 VEY  C3   C17  C21  120.47  3.000
 VEY  C18  C17  C21  117.50  3.000
 VEY  H10  C20  C19  120.41  3.000
 VEY  H10  C20  C21  121.21  3.000
 VEY  C19  C20  C21  118.38  3.000
 VEY  H11  C21  C20  120.43  3.000
 VEY  H11  C21  C17  120.26  3.000
 VEY  C20  C21  C17  119.31  3.000
 VEY  H12  C12  C11  119.67  3.000
 VEY  H12  C12  C7   120.01  3.000
 VEY  C11  C12  C7   120.32  3.000
 VEY  H13  C11  C12  117.90  3.000
 VEY  H13  C11  C10  120.63  3.000
 VEY  C12  C11  C10  121.46  3.000
 VEY  H16  C16  H15  108.09  3.000
 VEY  H16  C16  H14  107.22  3.000
 VEY  H15  C16  H14  107.49  3.000
 VEY  H16  C16  C13  111.90  3.000
 VEY  H15  C16  C13  112.32  3.000
 VEY  H14  C16  C13  109.60  3.000
 VEY  H19  C14  H18  107.92  3.000
 VEY  H19  C14  H17  107.75  3.000
 VEY  H18  C14  H17  107.65  3.000
 VEY  H19  C14  C13  111.03  3.000
 VEY  H18  C14  C13  110.35  3.000
 VEY  H17  C14  C13  111.97  3.000
 VEY  H20  C9   C10  120.16  3.000
 VEY  H20  C9   C8   118.26  3.000
 VEY  C10  C9   C8   121.57  3.000
 VEY  H21  C3   C2   108.61  3.000
 VEY  H21  C3   C17  108.09  3.000
 VEY  C2   C3   C17  108.68  3.000
 VEY  H21  C3   N1   108.58  3.000
 VEY  C2   C3   N1   110.08  3.000
 VEY  C17  C3   N1   112.71  3.000
 VEY  N    C2   O    124.08  3.000
 VEY  N    C2   C3   114.57  3.000
 VEY  O    C2   C3   121.33  3.000
 VEY  H22  N    C1   117.81  3.000
 VEY  H22  N    C2   118.83  3.000
 VEY  C1   N    C2   122.90  3.000
 VEY  H24  C1   H23  106.85  3.000
 VEY  H24  C1   C    110.35  3.000
 VEY  H23  C1   C    110.45  3.000
 VEY  H24  C1   N    107.00  3.000
 VEY  H23  C1   N    108.55  3.000
 VEY  C    C1   N    113.38  3.000
 VEY  H27  C    H26  107.69  3.000
 VEY  H27  C    H25  108.22  3.000
 VEY  H26  C    H25  108.12  3.000
 VEY  H27  C    C1   111.38  3.000
 VEY  H26  C    C1   111.37  3.000
 VEY  H25  C    C1   109.95  3.000
 VEY  C18  N2   C19  118.05  3.000
 VEY  H28  C19  N2   116.65  3.000
 VEY  H28  C19  C20  120.36  3.000
 VEY  N2   C19  C20  122.99  3.000
 VEY  H29  C18  N2   116.02  3.000
 VEY  H29  C18  C17  120.20  3.000
 VEY  N2   C18  C17  123.77  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
 VEY  CONST_01  C10  C11  C12  C7      0.00   0.0  0
 VEY  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 VEY  CONST_03  C11  C12  C7   C8      0.00   0.0  0
 VEY  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 VEY  CONST_05  C19  N2   C18  C17     0.00   0.0  0
 VEY  CONST_06  C19  C20  C21  C17     0.00   0.0  0
 VEY  CONST_07  C18  N2   C19  C20     0.00   0.0  0
 VEY  CONST_08  C18  C17  C21  C20     0.00   0.0  0
 VEY  CONST_09  N2   C19  C20  C21     0.00   0.0  0
 VEY  CONST_10  N2   C18  C17  C21     0.00   0.0  0
 VEY  CONST_11  C9   C8   C7   C12     0.00   0.0  0
 VEY  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 VEY  CONST_13  C11  C12  C7   N1    180.00   0.0  0
 VEY  CONST_14  C9   C8   C7   N1    180.00   0.0  0
 VEY  CONST_15  C13  C10  C9   C8    180.00   0.0  0
 VEY  CONST_16  C12  C11  C10  C13   180.00   0.0  0
 VEY  CONST_17  C3   C17  C21  C20   180.00   0.0  0
 VEY  CONST_18  N2   C18  C17  C3    180.00   0.0  0
 VEY  CONST_19  H13  C11  C12  C7    180.00   0.0  0
 VEY  CONST_20  H20  C9   C8   C7    180.00   0.0  0
 VEY  CONST_21  H12  C12  C7   C8    180.00   0.0  0
 VEY  CONST_22  H6   C8   C9   C10   180.00   0.0  0
 VEY  CONST_23  H10  C20  C21  C17   180.00   0.0  0
 VEY  CONST_24  H28  C19  C20  C21   180.00   0.0  0
 VEY  CONST_25  H29  C18  C17  C21   180.00   0.0  0
 VEY  CONST_26  H11  C21  C20  C19   180.00   0.0  0
 VEY  CONST_31  C7   N1   C4   C5      0.00   0.0  0
 VEY  CONST_32  O1   C4   N1   C7    180.00   0.0  0
 VEY  CONST_33  C3   N1   C4   C5    180.00   0.0  0
 VEY  CONST_34  C3   N1   C4   O1      0.00   0.0  0
 VEY  CONST_35  C1   N    C2   C3    180.00   0.0  0
 VEY  CONST_36  C1   N    C2   O       0.00   0.0  0
 VEY  CONST_37  H22  N    C2   C3      0.00   0.0  0
 VEY  Var_01    C11  C10  C13  C15  -119.52  30.0  3
 VEY  Var_02    H14  C16  C13  C10   178.52  30.0  3
 VEY  Var_03    H17  C14  C13  C10    59.16  30.0  3
 VEY  Var_04    H7   C15  C13  C10   -60.50  30.0  3
 VEY  Var_05    C6   C5   C4   N1   -165.69  30.0  3
 VEY  Var_06    C    C1   N    C2    -79.90  30.0  3
 VEY  Var_07    H3   C6   C5   C4   -178.85  30.0  3
 VEY  Var_08    H25  C    C1   N     179.53  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
 VEY  chir_01  C3  C17  N1  C2  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
 VEY  plan-1  N1   0.020
 VEY  plan-1  C7   0.020
 VEY  plan-1  C8   0.020
 VEY  plan-1  C10  0.020
 VEY  plan-1  C13  0.020
 VEY  plan-1  C12  0.020
 VEY  plan-1  C11  0.020
 VEY  plan-1  C9   0.020
 VEY  plan-1  H6   0.020
 VEY  plan-1  H12  0.020
 VEY  plan-1  H13  0.020
 VEY  plan-1  H20  0.020
 VEY  plan-2  C17  0.020
 VEY  plan-2  C20  0.020
 VEY  plan-2  C21  0.020
 VEY  plan-2  C3   0.020
 VEY  plan-2  N2   0.020
 VEY  plan-2  C19  0.020
 VEY  plan-2  C18  0.020
 VEY  plan-2  H11  0.020
 VEY  plan-2  H28  0.020
 VEY  plan-2  H29  0.020
 VEY  plan-2  H10  0.020
 VEY  plan-3  N1   0.020
 VEY  plan-3  C4   0.020
 VEY  plan-3  C5   0.020
 VEY  plan-3  C7   0.020
 VEY  plan-3  O1   0.020
 VEY  plan-3  C3   0.020
 VEY  plan-4  C3   0.020
 VEY  plan-4  C2   0.020
 VEY  plan-4  O    0.020
 VEY  plan-4  N    0.020
 VEY  plan-4  C1   0.020
 VEY  plan-4  H22  0.020

