# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:56:15 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: Nalpha-methyl-L-histidinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1c[nH]cn1)C(N)=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
 HS9  HS9  Nalpha-methyl-L-histidinamide  L-peptide  24  12  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS9
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
 HS9  N     N  NH1   0  -0.603  -6.8111  12.8372  -14.9427
 HS9  CA    C  CH1   0  -0.212  -6.3532  14.0525  -15.5923
 HS9  CB    C  CH2   0  -0.543  -7.3319  14.6719  -16.6031
 HS9  CG    C  CR5   0   0.180  -6.6814  15.5397  -17.6286
 HS9  ND1   N  N     0  -0.467  -5.5833  15.1267  -18.3342
 HS9  CD2   C  CR15  0  -0.139  -7.0623  16.7799  -18.0595
 HS9  CE1   C  CR15  0   0.083  -5.3057  16.0980  -19.1680
 HS9  NE2   N  NR15  0  -0.564  -6.1731  17.1179  -19.0404
 HS9  C     C  C     0   0.513  -5.8832  15.0646  -14.5432
 HS9  O     O  O     0  -0.477  -5.9657  16.2717  -14.7100
 HS9  NXT   N  NH2   0  -0.797  -5.3257  14.5042  -13.4603
 HS9  CM    C  CH3   0  -0.532  -8.1200  12.9217  -14.3225
 HS9  HA    H  HCH1  0   0.279  -5.4508  13.7732  -16.1485
 HS9  HM1C  H  HCH3  0   0.226  -8.1173  13.6819  -13.5391
 HS9  HM2C  H  HCH3  0   0.210  -8.9396  13.1571  -15.0108
 HS9  HM3C  H  HCH3  0   0.238  -8.3517  11.9694  -13.8461
 HS9  H     H  HNH1  0   0.359  -6.7982  12.0777  -15.6099
 HS9  HB1C  H  HCH2  0   0.246  -7.8255  13.8387  -17.1156
 HS9  HB2C  H  HCH2  0   0.246  -8.1220  15.2324  -16.0999
 HS9  HXT1  H  HNH2  0   0.400  -5.3859  13.5067  -13.3366
 HS9  HXT2  H  HNH2  0   0.391  -5.0048  15.0745  -12.6956
 HS9  HD2   H  HCR5  0   0.276  -7.8624  17.4326  -17.7532
 HS9  HE1   H  HCR5  0   0.272  -4.4941  16.1127  -19.8794
 HS9  HE2   H  HNR5  0   0.416  -6.1644  17.9755  -19.5691

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
 HS9  N    H     single    0.860  0.020  0.860
 HS9  N    CA    single    1.458  0.019  1.458
 HS9  N    CM    single    1.451  0.020  1.451
 HS9  CA   C     single    1.525  0.021  1.525
 HS9  CA   CB    single    1.530  0.020  1.530
 HS9  C    O     double    1.231  0.020  1.231
 HS9  C    NXT   single    1.341  0.020  1.341
 HS9  CB   CG    single    1.493  0.020  1.493
 HS9  CG   ND1   aromatic  1.369  0.020  1.369
 HS9  CG   CD2   aromatic  1.367  0.020  1.367
 HS9  ND1  CE1   aromatic  1.310  0.020  1.310
 HS9  CD2  NE2   aromatic  1.366  0.020  1.366
 HS9  CE1  NE2   aromatic  1.345  0.020  1.345
 HS9  CA   HA    single    0.970  0.020  0.970
 HS9  CM   HM1C  single    0.970  0.020  1.090
 HS9  CM   HM2C  single    0.970  0.020  1.090
 HS9  CM   HM3C  single    0.970  0.020  1.090
 HS9  CB   HB1C  single    0.970  0.020  1.090
 HS9  CB   HB2C  single    0.970  0.020  1.090
 HS9  NXT  HXT1  single    0.860  0.020  1.020
 HS9  NXT  HXT2  single    0.860  0.020  1.020
 HS9  CD2  HD2   single    0.930  0.020  1.080
 HS9  CE1  HE1   single    0.930  0.020  1.080
 HS9  NE2  HE2   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
 HS9  H     N    CM    109.72  3.000
 HS9  CM    N    CA    115.27  3.000
 HS9  H     N    CA    114.00  3.000
 HS9  HA    CA   C     109.00  3.000
 HS9  HA    CA   CB    109.00  3.000
 HS9  C     CA   CB    110.10  1.900
 HS9  HA    CA   N     110.00  3.000
 HS9  CB    CA   N     110.50  1.700
 HS9  C     CA   N     111.00  2.800
 HS9  HB2C  CB   HB1C  106.26  3.000
 HS9  HB2C  CB   CG    109.49  3.000
 HS9  HB1C  CB   CG    108.49  3.000
 HS9  HB2C  CB   CA    111.38  3.000
 HS9  HB1C  CB   CA    106.74  3.000
 HS9  CG    CB   CA    114.12  3.000
 HS9  CD2   CG   ND1   109.55  3.000
 HS9  CD2   CG   CB    128.50  3.000
 HS9  ND1   CG   CB    121.89  3.000
 HS9  CE1   ND1  CG    105.93  3.000
 HS9  HD2   CD2  NE2   122.53  3.000
 HS9  HD2   CD2  CG    131.85  3.000
 HS9  NE2   CD2  CG    105.62  3.000
 HS9  HE1   CE1  NE2   122.49  3.000
 HS9  HE1   CE1  ND1   126.09  3.000
 HS9  NE2   CE1  ND1   111.42  3.000
 HS9  HE2   NE2  CE1   126.17  3.000
 HS9  HE2   NE2  CD2   126.36  3.000
 HS9  CE1   NE2  CD2   107.48  3.000
 HS9  NXT   C    O     123.47  3.000
 HS9  NXT   C    CA    113.87  3.000
 HS9  O     C    CA    120.80  1.700
 HS9  HXT2  NXT  HXT1  119.15  3.000
 HS9  HXT2  NXT  C     120.63  3.000
 HS9  HXT1  NXT  C     119.24  3.000
 HS9  HM3C  CM   HM2C  107.65  3.000
 HS9  HM3C  CM   HM1C  107.18  3.000
 HS9  HM2C  CM   HM1C  107.64  3.000
 HS9  HM3C  CM   N     109.14  3.000
 HS9  HM2C  CM   N     114.75  3.000
 HS9  HM1C  CM   N     110.19  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
 HS9  CONST_01  NE2   CE1  ND1  CG     0.00   0.0  0
 HS9  CONST_02  CE1   NE2  CD2  CG     0.00   0.0  0
 HS9  CONST_03  NE2   CD2  CG   ND1    0.00   0.0  0
 HS9  CONST_04  CD2   NE2  CE1  ND1    0.00   0.0  0
 HS9  CONST_05  CE1   ND1  CG   CD2    0.00   0.0  0
 HS9  CONST_06  CE1   ND1  CG   CB   180.00   0.0  0
 HS9  CONST_07  NE2   CD2  CG   CB   180.00   0.0  0
 HS9  CONST_08  HE1   CE1  ND1  CG   180.00   0.0  0
 HS9  CONST_09  HE2   NE2  CD2  CG   180.00   0.0  0
 HS9  CONST_10  HD2   CD2  CG   ND1  180.00   0.0  0
 HS9  CONST_11  HXT1  NXT  C    CA     0.00   0.0  0
 HS9  CONST_12  HXT2  NXT  C    CA   180.00   0.0  0
 HS9  Var_01    ND1   CG   CB   CA    48.93  30.0  2
 HS9  Var_02    HM1C  CM   N    CA   -61.12  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
 HS9  chir_01  CA  N  C  CB  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
 HS9  plan-1  CB    0.020
 HS9  plan-1  CG    0.020
 HS9  plan-1  ND1   0.020
 HS9  plan-1  CD2   0.020
 HS9  plan-1  CE1   0.020
 HS9  plan-1  NE2   0.020
 HS9  plan-1  HD2   0.020
 HS9  plan-1  HE1   0.020
 HS9  plan-1  HE2   0.020
 HS9  plan-2  CA    0.020
 HS9  plan-2  C     0.020
 HS9  plan-2  O     0.020
 HS9  plan-2  NXT   0.020
 HS9  plan-2  HXT1  0.020
 HS9  plan-2  HXT2  0.020

