# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:07:27 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-(1H-indol-3-ylacetyl)-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)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
 IAV  IAV  N-(1H-indol-3-ylacetyl)-L-valine  ligand  37  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IAV
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
 IAV  O1    O  O      0  -0.527  48.1386  25.6659  10.6650
 IAV  C10   C  C      0   0.539  49.2469  25.8260  11.1669
 IAV  N2    N  NH1    0  -0.611  49.6848  26.9794  11.6742
 IAV  C11   C  CH1    0  -0.210  48.9711  28.2344  11.6676
 IAV  C12   C  C      0   0.420  49.9368  29.3919  11.3151
 IAV  O2    O  O      0  -0.607  49.3938  30.4870  11.0779
 IAV  O3    O  OC    -1  -0.596  51.1576  29.1434  11.3241
 IAV  C13   C  CH1    0  -0.220  48.2803  28.5178  13.0167
 IAV  C14   C  CH3    0  -0.675  49.2808  28.5851  14.1673
 IAV  C15   C  CH3    0  -0.653  47.1853  27.5040  13.3286
 IAV  C9    C  CH2    0  -0.659  50.2425  24.6693  11.2068
 IAV  C2    C  CR5    0  -0.029  51.3761  24.8050  12.1641
 IAV  C1    C  CR15   0  -0.068  52.7020  24.9482  11.8633
 IAV  N1    N  NR15   0  -0.685  53.4379  25.0398  13.0095
 IAV  C8    C  CR56   0   0.357  52.6056  24.9616  14.0884
 IAV  C6    C  CR16   0  -0.306  52.8844  25.0129  15.4535
 IAV  C7    C  CR56   0   0.036  51.2914  24.8114  13.5955
 IAV  C3    C  CR16   0  -0.359  50.2299  24.7158  14.5017
 IAV  C4    C  CR16   0  -0.267  50.5008  24.7657  15.8548
 IAV  C5    C  CR16   0  -0.283  51.8166  24.9130  16.3248
 IAV  HN2   H  HNH1   0   0.388  50.6528  27.0371  11.9547
 IAV  H11   H  HCH1   0   0.238  48.1979  28.1830  10.8960
 IAV  H13   H  HCH1   0   0.217  47.8073  29.4984  12.9100
 IAV  H141  H  HCH3   0   0.229  49.7843  27.6253  14.3017
 IAV  H142  H  HCH3   0   0.222  48.7736  28.8190  15.1047
 IAV  H143  H  HCH3   0   0.226  50.0445  29.3481  14.0119
 IAV  H151  H  HCH3   0   0.221  46.6501  27.7898  14.2362
 IAV  H152  H  HCH3   0   0.216  47.5974  26.5073  13.4973
 IAV  H153  H  HCH3   0   0.221  46.4573  27.4304  12.5201
 IAV  HC91  H  HCH2   0   0.282  50.6269  24.5467  10.1896
 IAV  HC92  H  HCH2   0   0.263  49.6638  23.7657  11.4154
 IAV  HC1   H  HCR5   0   0.285  53.1815  24.9903  10.8976
 IAV  HN1   H  HNR5   0   0.409  54.4378  25.1427  13.0444
 IAV  HC6   H  HCR6   0   0.258  53.8974  25.1287  15.8182
 IAV  HC3   H  HCR6   0   0.238  49.2110  24.6061  14.1499
 IAV  HC4   H  HCR6   0   0.245  49.6898  24.6961  16.5681
 IAV  HC5   H  HCR6   0   0.248  51.9966  24.9496  17.3916

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
 IAV  O1   C10   double    1.227  0.020  1.227
 IAV  C10  N2    single    1.334  0.020  1.334
 IAV  C10  C9    single    1.527  0.020  1.527
 IAV  N2   C11   single    1.444  0.020  1.444
 IAV  N2   HN2   single    0.860  0.020  1.020
 IAV  C11  C12   single    1.548  0.020  1.548
 IAV  C11  C13   single    1.542  0.020  1.542
 IAV  C11  H11   single    0.970  0.020  1.090
 IAV  C12  O2    deloc     1.245  0.020  1.245
 IAV  C12  O3    deloc     1.246  0.020  1.246
 IAV  C13  C14   single    1.526  0.020  1.526
 IAV  C13  C15   single    1.524  0.020  1.524
 IAV  C13  H13   single    0.970  0.020  1.090
 IAV  C14  H141  single    0.970  0.020  1.090
 IAV  C14  H142  single    0.970  0.020  1.090
 IAV  C14  H143  single    0.970  0.020  1.090
 IAV  C15  H151  single    0.970  0.020  1.090
 IAV  C15  H152  single    0.970  0.020  1.090
 IAV  C15  H153  single    0.970  0.020  1.090
 IAV  C9   C2    single    1.490  0.020  1.490
 IAV  C9   HC91  single    0.970  0.020  1.090
 IAV  C9   HC92  single    0.970  0.020  1.090
 IAV  C2   C1    aromatic  1.367  0.020  1.367
 IAV  C2   C7    aromatic  1.434  0.020  1.434
 IAV  C1   N1    aromatic  1.365  0.020  1.365
 IAV  C1   HC1   single    0.930  0.020  1.080
 IAV  N1   C8    aromatic  1.365  0.020  1.365
 IAV  N1   HN1   single    0.860  0.020  1.020
 IAV  C8   C6    aromatic  1.394  0.020  1.394
 IAV  C8   C7    aromatic  1.412  0.020  1.412
 IAV  C6   C5    aromatic  1.382  0.020  1.382
 IAV  C6   HC6   single    0.930  0.020  1.080
 IAV  C7   C3    aromatic  1.399  0.020  1.399
 IAV  C3   C4    aromatic  1.381  0.020  1.381
 IAV  C3   HC3   single    0.930  0.020  1.080
 IAV  C4   C5    aromatic  1.405  0.020  1.405
 IAV  C4   HC4   single    0.930  0.020  1.080
 IAV  C5   HC5   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
 IAV  C9    C10  N2    115.54  3.000
 IAV  C9    C10  O1    120.05  3.000
 IAV  N2    C10  O1    124.39  3.000
 IAV  HN2   N2   C11   115.19  3.000
 IAV  HN2   N2   C10   118.03  3.000
 IAV  C11   N2   C10   125.98  3.000
 IAV  H11   C11  C13   108.01  3.000
 IAV  H11   C11  C12   108.39  3.000
 IAV  C13   C11  C12   109.95  3.000
 IAV  H11   C11  N2    108.18  3.000
 IAV  C13   C11  N2    112.16  3.000
 IAV  C12   C11  N2    110.03  3.000
 IAV  O3    C12  O2    127.17  3.000
 IAV  O3    C12  C11   117.41  3.000
 IAV  O2    C12  C11   115.40  3.000
 IAV  H13   C13  C15   107.79  3.000
 IAV  H13   C13  C14   108.51  3.000
 IAV  C15   C13  C14   110.24  3.000
 IAV  H13   C13  C11   105.85  3.000
 IAV  C15   C13  C11   112.24  3.000
 IAV  C14   C13  C11   111.96  3.000
 IAV  H143  C14  H142  107.33  3.000
 IAV  H143  C14  H141  108.03  3.000
 IAV  H142  C14  H141  107.28  3.000
 IAV  H143  C14  C13   112.49  3.000
 IAV  H142  C14  C13   110.63  3.000
 IAV  H141  C14  C13   110.87  3.000
 IAV  H153  C15  H152  107.76  3.000
 IAV  H153  C15  H151  107.86  3.000
 IAV  H152  C15  H151  107.20  3.000
 IAV  H153  C15  C13   111.88  3.000
 IAV  H152  C15  C13   111.58  3.000
 IAV  H151  C15  C13   110.37  3.000
 IAV  HC92  C9   HC91  105.71  3.000
 IAV  HC92  C9   C2    110.82  3.000
 IAV  HC91  C9   C2    109.89  3.000
 IAV  HC92  C9   C10   106.62  3.000
 IAV  HC91  C9   C10   106.84  3.000
 IAV  C2    C9   C10   116.36  3.000
 IAV  C7    C2   C1    106.05  3.000
 IAV  C7    C2   C9    126.65  3.000
 IAV  C1    C2   C9    127.30  3.000
 IAV  HC1   C1   N1    120.61  3.000
 IAV  HC1   C1   C2    129.20  3.000
 IAV  N1    C1   C2    110.19  3.000
 IAV  HN1   N1   C8    125.77  3.000
 IAV  HN1   N1   C1    124.88  3.000
 IAV  C8    N1   C1    109.34  3.000
 IAV  C7    C8   C6    122.14  3.000
 IAV  C7    C8   N1    107.32  3.000
 IAV  C6    C8   N1    130.54  3.000
 IAV  HC6   C6   C5    121.22  3.000
 IAV  HC6   C6   C8    121.38  3.000
 IAV  C5    C6   C8    117.40  3.000
 IAV  C3    C7   C8    119.18  3.000
 IAV  C3    C7   C2    133.72  3.000
 IAV  C8    C7   C2    107.10  3.000
 IAV  HC3   C3   C4    120.42  3.000
 IAV  HC3   C3   C7    120.67  3.000
 IAV  C4    C3   C7    118.91  3.000
 IAV  HC4   C4   C5    119.21  3.000
 IAV  HC4   C4   C3    119.77  3.000
 IAV  C5    C4   C3    121.02  3.000
 IAV  HC5   C5   C4    119.27  3.000
 IAV  HC5   C5   C6    119.37  3.000
 IAV  C4    C5   C6    121.36  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
 IAV  CONST_01  C8    N1   C1   C2      0.00   0.0  0
 IAV  CONST_02  N1    C8   C7   C2      0.00   0.0  0
 IAV  CONST_03  C6    C8   C7   C2    180.00   0.0  0
 IAV  CONST_04  C4    C3   C7   C2    180.00   0.0  0
 IAV  CONST_05  C8    C7   C2   C1      0.00   0.0  0
 IAV  CONST_06  C3    C7   C2   C1    180.00   0.0  0
 IAV  CONST_07  C6    C8   N1   C1    180.00   0.0  0
 IAV  CONST_08  C7    C8   N1   C1      0.00   0.0  0
 IAV  CONST_09  C7    C2   C1   N1      0.00   0.0  0
 IAV  CONST_10  C5    C6   C8   N1    180.00   0.0  0
 IAV  CONST_11  C3    C7   C8   N1    180.00   0.0  0
 IAV  CONST_12  C4    C5   C6   C8      0.00   0.0  0
 IAV  CONST_13  C4    C3   C7   C8      0.00   0.0  0
 IAV  CONST_14  C3    C7   C8   C6      0.00   0.0  0
 IAV  CONST_15  C3    C4   C5   C6      0.00   0.0  0
 IAV  CONST_16  C5    C6   C8   C7      0.00   0.0  0
 IAV  CONST_17  C5    C4   C3   C7      0.00   0.0  0
 IAV  CONST_18  N1    C1   C2   C9    180.00   0.0  0
 IAV  CONST_19  C8    C7   C2   C9    180.00   0.0  0
 IAV  CONST_20  C3    C7   C2   C9      0.00   0.0  0
 IAV  CONST_21  HN1   N1   C1   C2    180.00   0.0  0
 IAV  CONST_22  HC3   C3   C7   C2      0.00   0.0  0
 IAV  CONST_23  HC6   C6   C8   N1      0.00   0.0  0
 IAV  CONST_24  HC1   C1   N1   C8    180.00   0.0  0
 IAV  CONST_25  HC5   C5   C6   C8    180.00   0.0  0
 IAV  CONST_26  HC4   C4   C5   C6    180.00   0.0  0
 IAV  CONST_27  C11   N2   C10  O1      0.00   0.0  0
 IAV  CONST_28  C9    C10  N2   C11   180.00   0.0  0
 IAV  CONST_29  HN2   N2   C10  O1    180.00   0.0  0
 IAV  Var_01    C1    C2   C9   C10  -112.98  30.0  2
 IAV  Var_02    C2    C9   C10  O1   -162.45  30.0  3
 IAV  Var_03    H141  C14  C13  C11   -62.98  30.0  3
 IAV  Var_04    H151  C15  C13  C11  -174.26  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
 IAV  chir_01  C11  N2  C12  C13  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
 IAV  plan-1  C9   0.020
 IAV  plan-1  C2   0.020
 IAV  plan-1  C1   0.020
 IAV  plan-1  N1   0.020
 IAV  plan-1  C8   0.020
 IAV  plan-1  C6   0.020
 IAV  plan-1  C7   0.020
 IAV  plan-1  C3   0.020
 IAV  plan-1  C4   0.020
 IAV  plan-1  C5   0.020
 IAV  plan-1  HC1  0.020
 IAV  plan-1  HN1  0.020
 IAV  plan-1  HC6  0.020
 IAV  plan-1  HC3  0.020
 IAV  plan-1  HC4  0.020
 IAV  plan-1  HC5  0.020
 IAV  plan-2  O1   0.020
 IAV  plan-2  C10  0.020
 IAV  plan-2  N2   0.020
 IAV  plan-2  C11  0.020
 IAV  plan-2  C9   0.020
 IAV  plan-2  HN2  0.020
 IAV  plan-3  C11  0.020
 IAV  plan-3  C12  0.020
 IAV  plan-3  O2   0.020
 IAV  plan-3  O3   0.020

