# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:34:15 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-{[(1-methylethyl)amino]methyl}-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NCc1ccc(C[C@H](N)C(O)=O)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
 IAM  IAM  4-{[(1-methylethyl)amino]methyl}-L-phenylalanine  L-peptide  36  17  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_IAM
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
 IAM  N     N  NH2    0  -0.756   3.3835   4.7653   1.6436
 IAM  CA    C  CH1    0  -0.206   2.0932   4.8299   0.9569
 IAM  CB    C  CH2    0  -0.453   2.3483   5.0268  -0.5543
 IAM  CG    C  CR6    0  -0.007   1.2358   5.5634  -1.4151
 IAM  CD1   C  CR16   0  -0.264   0.7657   4.8923  -2.5397
 IAM  CE1   C  CR16   0  -0.233  -0.1339   5.4943  -3.4146
 IAM  CZ    C  CR6    0   0.011  -0.5911   6.7862  -3.1996
 IAM  CE2   C  CR16   0  -0.213  -0.1193   7.4669  -2.0760
 IAM  CD2   C  CR16   0  -0.310   0.7749   6.8675  -1.2061
 IAM  CT    C  CH2    0  -0.353  -1.5165   7.4682  -4.1718
 IAM  NH    N  NH1    0  -0.668  -0.8297   8.5595  -4.8469
 IAM  CI    C  CH1    0  -0.051  -1.7063   9.5361  -5.4820
 IAM  CK1   C  CH3    0  -0.657  -2.5707   8.9657  -6.6071
 IAM  CK2   C  CH3    0  -0.664  -0.8595  10.7002  -5.9797
 IAM  C     C  C      0   0.057   1.1543   3.6352   1.2728
 IAM  O     O  O      0  -0.450   0.0869   3.5941   0.6285
 IAM  OXT   O  OC    -1  -0.564   1.5117   2.8304   2.1559
 IAM  HN2   H  HNH2   0   0.337   3.5431   3.7968   1.8946
 IAM  H     H  HNH2   0   0.332   3.3097   5.2416   2.5311
 IAM  HA    H  HCH1   0   0.252   1.5824   5.7362   1.3081
 IAM  HB    H  HCH2   0   0.248   2.7622   4.1085  -0.9865
 IAM  HB1   H  HCH2   0   0.245   3.1663   5.7515  -0.6042
 IAM  HD1   H  HCR6   0   0.245   1.1100   3.8859  -2.7450
 IAM  HE1   H  HCR6   0   0.238  -0.4862   4.9387  -4.2768
 IAM  HE2   H  HCR6   0   0.254  -0.4528   8.4808  -1.8880
 IAM  HD2   H  HCR6   0   0.238   1.1319   7.4217  -0.3445
 IAM  HT1   H  HCH2   0   0.252  -2.3699   7.8944  -3.6359
 IAM  HT2   H  HCH2   0   0.225  -1.9322   6.7197  -4.8602
 IAM  HH    H  HNH1   0   0.344  -0.2095   8.1710  -5.5495
 IAM  HI    H  HCH1   0   0.260  -2.3709   9.9038  -4.6922
 IAM  HK11  H  HCH3   0   0.236  -1.9467   8.4757  -7.3591
 IAM  HK12  H  HCH3   0   0.225  -3.2895   8.2324  -6.2386
 IAM  HK13  H  HCH3   0   0.191  -3.1343   9.7553  -7.1069
 IAM  HK21  H  HCH3   0   0.246  -0.3365  11.1860  -5.1557
 IAM  HK22  H  HCH3   0   0.212  -0.1112  10.3537  -6.6970
 IAM  HK23  H  HCH3   0   0.204  -1.4735  11.4478  -6.4824

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
 IAM  N    CA    single    1.458  0.019  1.458
 IAM  N    HN2   single    0.890  0.020  1.040
 IAM  N    H     single    0.860  0.020  0.860
 IAM  CA   CB    single    1.521  0.033  1.521
 IAM  CA   C     single    1.525  0.021  1.525
 IAM  CA   HA    single    0.970  0.020  0.970
 IAM  CB   CG    single    1.506  0.020  1.506
 IAM  CB   HB    single    0.970  0.020  1.090
 IAM  CB   HB1   single    0.970  0.020  1.090
 IAM  CG   CD1   aromatic  1.391  0.020  1.391
 IAM  CG   CD2   aromatic  1.399  0.020  1.399
 IAM  CD1  CE1   aromatic  1.392  0.020  1.392
 IAM  CD1  HD1   single    0.930  0.020  1.080
 IAM  CE1  CZ    aromatic  1.387  0.020  1.387
 IAM  CE1  HE1   single    0.930  0.020  1.080
 IAM  CZ   CE2   aromatic  1.396  0.020  1.396
 IAM  CZ   CT    single    1.506  0.020  1.506
 IAM  CE2  CD2   aromatic  1.384  0.020  1.384
 IAM  CE2  HE2   single    0.930  0.020  1.080
 IAM  CD2  HD2   single    0.930  0.020  1.080
 IAM  CT   NH    single    1.455  0.020  1.455
 IAM  CT   HT1   single    0.970  0.020  1.090
 IAM  CT   HT2   single    0.970  0.020  1.090
 IAM  NH   CI    single    1.458  0.020  1.458
 IAM  NH   HH    single    0.890  0.020  1.040
 IAM  CI   CK1   single    1.529  0.020  1.529
 IAM  CI   CK2   single    1.523  0.020  1.523
 IAM  CI   HI    single    0.970  0.020  1.090
 IAM  CK1  HK11  single    0.970  0.020  1.090
 IAM  CK1  HK12  single    0.970  0.020  1.090
 IAM  CK1  HK13  single    0.970  0.020  1.090
 IAM  CK2  HK21  single    0.970  0.020  1.090
 IAM  CK2  HK22  single    0.970  0.020  1.090
 IAM  CK2  HK23  single    0.970  0.020  1.090
 IAM  C    O     deloc     1.231  0.020  1.231
 IAM  C    OXT   deloc     1.247  0.020  1.247

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
 IAM  H     N    HN2   104.16  3.000
 IAM  H     N    CA    114.00  3.000
 IAM  HN2   N    CA    107.30  3.000
 IAM  HA    CA   C     109.00  3.000
 IAM  HA    CA   CB    109.00  3.000
 IAM  C     CA   CB    110.50  1.500
 IAM  HA    CA   N     110.00  3.000
 IAM  C     CA   N     111.00  2.800
 IAM  CB    CA   N     110.40  1.500
 IAM  HB1   CB   HB    104.75  3.000
 IAM  HB1   CB   CG    106.88  3.000
 IAM  HB    CB   CG    110.62  3.000
 IAM  HB1   CB   CA    104.62  3.000
 IAM  HB    CB   CA    109.96  3.000
 IAM  CG    CB   CA    118.85  3.000
 IAM  CD2   CG   CD1   117.33  3.000
 IAM  CD2   CG   CB    119.37  3.000
 IAM  CD1   CG   CB    122.67  3.000
 IAM  HD1   CD1  CE1   119.21  3.000
 IAM  HD1   CD1  CG    119.60  3.000
 IAM  CE1   CD1  CG    121.19  3.000
 IAM  HE1   CE1  CZ    119.55  3.000
 IAM  HE1   CE1  CD1   119.22  3.000
 IAM  CZ    CE1  CD1   121.22  3.000
 IAM  CT    CZ   CE2   120.44  3.000
 IAM  CT    CZ   CE1   121.63  3.000
 IAM  CE2   CZ   CE1   117.87  3.000
 IAM  HE2   CE2  CD2   119.66  3.000
 IAM  HE2   CE2  CZ    119.46  3.000
 IAM  CD2   CE2  CZ    120.87  3.000
 IAM  HD2   CD2  CE2   119.38  3.000
 IAM  HD2   CD2  CG    119.10  3.000
 IAM  CE2   CD2  CG    121.52  3.000
 IAM  HT2   CT   HT1   106.09  3.000
 IAM  HT2   CT   NH    113.50  3.000
 IAM  HT1   CT   NH    107.65  3.000
 IAM  HT2   CT   CZ    109.18  3.000
 IAM  HT1   CT   CZ    109.85  3.000
 IAM  NH    CT   CZ    110.43  3.000
 IAM  HH    NH   CI    108.81  3.000
 IAM  HH    NH   CT    108.82  3.000
 IAM  CI    NH   CT    114.87  3.000
 IAM  HI    CI   CK2   108.44  3.000
 IAM  HI    CI   CK1   108.22  3.000
 IAM  CK2   CI   CK1   111.04  3.000
 IAM  HI    CI   NH    105.99  3.000
 IAM  CK2   CI   NH    108.66  3.000
 IAM  CK1   CI   NH    114.24  3.000
 IAM  HK13  CK1  HK12  107.50  3.000
 IAM  HK13  CK1  HK11  107.70  3.000
 IAM  HK12  CK1  HK11  107.89  3.000
 IAM  HK13  CK1  CI    111.04  3.000
 IAM  HK12  CK1  CI    112.01  3.000
 IAM  HK11  CK1  CI    110.53  3.000
 IAM  HK23  CK2  HK22  107.48  3.000
 IAM  HK23  CK2  HK21  108.25  3.000
 IAM  HK22  CK2  HK21  107.99  3.000
 IAM  HK23  CK2  CI    111.20  3.000
 IAM  HK22  CK2  CI    110.66  3.000
 IAM  HK21  CK2  CI    111.12  3.000
 IAM  OXT   C    O     126.14  3.000
 IAM  OXT   C    CA    117.87  3.000
 IAM  O     C    CA    120.80  1.700

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
 IAM  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 IAM  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 IAM  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 IAM  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 IAM  CONST_05  CD2   CG   CD1  CE1     0.00   0.0  0
 IAM  CONST_06  CD2   CE2  CZ   CE1     0.00   0.0  0
 IAM  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 IAM  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 IAM  CONST_09  CT    CZ   CE1  CD1   180.00   0.0  0
 IAM  CONST_10  CT    CZ   CE2  CD2   180.00   0.0  0
 IAM  CONST_11  HE1   CE1  CD1  CG    180.00   0.0  0
 IAM  CONST_12  HE2   CE2  CD2  CG    180.00   0.0  0
 IAM  CONST_13  HD2   CD2  CG   CD1   180.00   0.0  0
 IAM  CONST_14  HD1   CD1  CE1  CZ    180.00   0.0  0
 IAM  Var_01    CD1   CG   CB   CA   -124.04  30.0  2
 IAM  Var_02    NH    CT   CZ   CE1  -111.14  30.0  2
 IAM  Var_03    CI    NH   CT   CZ   -161.77  30.0  3
 IAM  Var_04    CK1   CI   NH   CT    -62.83  30.0  3
 IAM  Var_05    HK11  CK1  CI   NH    -55.17  30.0  3
 IAM  Var_06    HK21  CK2  CI   NH    -60.55  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
 IAM  chir_01  CA  N  CB  C  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
 IAM  plan-1  CB   0.020
 IAM  plan-1  CG   0.020
 IAM  plan-1  CD1  0.020
 IAM  plan-1  CE1  0.020
 IAM  plan-1  CZ   0.020
 IAM  plan-1  CE2  0.020
 IAM  plan-1  CD2  0.020
 IAM  plan-1  CT   0.020
 IAM  plan-1  HD1  0.020
 IAM  plan-1  HE1  0.020
 IAM  plan-1  HE2  0.020
 IAM  plan-1  HD2  0.020
 IAM  plan-2  CA   0.020
 IAM  plan-2  C    0.020
 IAM  plan-2  O    0.020
 IAM  plan-2  OXT  0.020

