# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 17:42:44 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 3-chloro-N-methyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](Cc1ccc(O)c(Cl)c1)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
 CNT  CNT  3-chloro-N-methyl-L-tyrosine  ligand  26  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CNT
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
 CNT  N     N   NH1    0  -0.587  -0.2599  -0.3074   0.2314
 CNT  CM    C   CH3    0  -0.522  -0.1894  -1.4885   1.0689
 CNT  CA    C   CH1    0  -0.171   1.0027   0.4104   0.1506
 CNT  CB    C   CH2    0  -0.510   0.8641   1.4985  -0.9227
 CNT  CG    C   C      0   0.107   2.0969   2.3377  -1.0918
 CNT  CD2   C   C1     0  -0.254   2.2436   3.5362  -0.4054
 CNT  CE2   C   C      0  -0.153   3.3916   4.2970  -0.5515
 CNT  CL    CL  CL     0  -0.126   3.5460   5.7960   0.3159
 CNT  CZ    C   C      0   0.395   4.4357   3.8942  -1.3817
 CNT  OH    O   OH1    0  -0.618   5.5652   4.5995  -1.5593
 CNT  CD1   C   C1     0  -0.330   4.2884   2.6909  -2.0672
 CNT  CE1   C   C1     0  -0.298   3.1394   1.9330  -1.9220
 CNT  C     C   C      0   0.405   1.4437   1.0468   1.4897
 CNT  O     O   O      0  -0.620   0.5648   1.7059   2.0874
 CNT  OXT   O   OC    -1  -0.606   2.6209   0.8724   1.8542
 CNT  H     H   HNH1   0   0.329  -0.9382   0.3286   0.6361
 CNT  HMC1  H   HCH3   0   0.217   0.4933  -2.2170   0.6271
 CNT  HMC2  H   HCH3   0   0.226  -1.1724  -1.9582   1.1248
 CNT  HMC3  H   HCH3   0   0.192   0.1462  -1.3071   2.0993
 CNT  HA    H   HCH1   0   0.203   1.7702  -0.3001  -0.1763
 CNT  HBC1  H   HCH2   0   0.239   0.6113   1.0177  -1.8709
 CNT  HBC2  H   HCH2   0   0.232   0.0177   2.1403  -0.6623
 CNT  HD2   H   H      0   0.266   1.4589   3.8806   0.2562
 CNT  HH    H   HOH1   0   0.467   5.5572   5.4079  -1.0313
 CNT  HD1   H   H      0   0.269   5.0860   2.3593  -2.7204
 CNT  HE1   H   H      0   0.251   3.0535   1.0047  -2.4743

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
 CNT  N    CM    single    1.450  0.020  1.450
 CNT  N    CA    single    1.455  0.020  1.455
 CNT  N    H     single    0.860  0.020  1.020
 CNT  CM   HMC1  single    0.970  0.020  1.090
 CNT  CM   HMC2  single    0.970  0.020  1.090
 CNT  CM   HMC3  single    0.970  0.020  1.090
 CNT  CA   CB    single    1.535  0.020  1.535
 CNT  CA   C     single    1.547  0.020  1.547
 CNT  CA   HA    single    0.970  0.020  1.090
 CNT  CB   CG    single    1.501  0.020  1.501
 CNT  CB   HBC1  single    0.970  0.020  1.090
 CNT  CB   HBC2  single    0.970  0.020  1.090
 CNT  CG   CD2   aromatic  1.389  0.020  1.389
 CNT  CG   CE1   aromatic  1.393  0.020  1.393
 CNT  CD2  CE2   aromatic  1.385  0.020  1.385
 CNT  CD2  HD2   single    0.930  0.020  1.080
 CNT  CE2  CL    single    1.739  0.020  1.739
 CNT  CE2  CZ    aromatic  1.393  0.020  1.393
 CNT  CZ   OH    single    1.343  0.020  1.343
 CNT  CZ   CD1   aromatic  1.393  0.020  1.393
 CNT  OH   HH    single    0.850  0.020  0.980
 CNT  CD1  CE1   aromatic  1.384  0.020  1.384
 CNT  CD1  HD1   single    0.930  0.020  1.080
 CNT  CE1  HE1   single    0.930  0.020  1.080
 CNT  C    O     deloc     1.251  0.020  1.251
 CNT  C    OXT   deloc     1.245  0.020  1.245

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
 CNT  H     N    CA    107.05  3.000
 CNT  H     N    CM    108.24  3.000
 CNT  CA    N    CM    113.07  3.000
 CNT  HMC3  CM   HMC2  107.35  3.000
 CNT  HMC3  CM   HMC1  107.38  3.000
 CNT  HMC2  CM   HMC1  107.27  3.000
 CNT  HMC3  CM   N     114.97  3.000
 CNT  HMC2  CM   N     109.67  3.000
 CNT  HMC1  CM   N     109.89  3.000
 CNT  HA    CA   C     108.99  3.000
 CNT  HA    CA   CB    108.32  3.000
 CNT  C     CA   CB    109.85  3.000
 CNT  HA    CA   N     107.73  3.000
 CNT  C     CA   N     113.73  3.000
 CNT  CB    CA   N     108.08  3.000
 CNT  HBC2  CB   HBC1  106.61  3.000
 CNT  HBC2  CB   CG    109.53  3.000
 CNT  HBC1  CB   CG    109.78  3.000
 CNT  HBC2  CB   CA    108.63  3.000
 CNT  HBC1  CB   CA    108.40  3.000
 CNT  CG    CB   CA    113.64  3.000
 CNT  CE1   CG   CD2   117.80  3.000
 CNT  CE1   CG   CB    121.29  3.000
 CNT  CD2   CG   CB    120.90  3.000
 CNT  HD2   CD2  CE2   119.38  3.000
 CNT  HD2   CD2  CG    120.00  3.000
 CNT  CE2   CD2  CG    120.63  3.000
 CNT  CZ    CE2  CL    118.68  3.000
 CNT  CZ    CE2  CD2   121.68  3.000
 CNT  CL    CE2  CD2   119.64  3.000
 CNT  CD1   CZ   OH    118.52  3.000
 CNT  CD1   CZ   CE2   117.63  3.000
 CNT  OH    CZ   CE2   123.85  3.000
 CNT  HH    OH   CZ    111.11  3.000
 CNT  HD1   CD1  CE1   120.46  3.000
 CNT  HD1   CD1  CZ    118.92  3.000
 CNT  CE1   CD1  CZ    120.62  3.000
 CNT  HE1   CE1  CD1   118.78  3.000
 CNT  HE1   CE1  CG    119.57  3.000
 CNT  CD1   CE1  CG    121.65  3.000
 CNT  OXT   C    O     126.77  3.000
 CNT  OXT   C    CA    117.74  3.000
 CNT  O     C    CA    115.48  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
 CNT  CONST_01  CZ    CE2  CD2  CG     0.00   0.0  0
 CNT  CONST_02  CZ    CD1  CE1  CG     0.00   0.0  0
 CNT  CONST_03  CD1   CE1  CG   CD2    0.00   0.0  0
 CNT  CONST_04  CD1   CZ   CE2  CD2    0.00   0.0  0
 CNT  CONST_05  CE1   CG   CD2  CE2    0.00   0.0  0
 CNT  CONST_06  CE1   CD1  CZ   CE2    0.00   0.0  0
 CNT  CONST_07  CE2   CD2  CG   CB   180.00   0.0  0
 CNT  CONST_08  CD1   CE1  CG   CB   180.00   0.0  0
 CNT  CONST_09  CL    CE2  CD2  CG   180.00   0.0  0
 CNT  CONST_10  OH    CZ   CE2  CD2  180.00   0.0  0
 CNT  CONST_11  CD1   CZ   CE2  CL   180.00   0.0  0
 CNT  CONST_12  CE1   CD1  CZ   OH   180.00   0.0  0
 CNT  CONST_13  HD1   CD1  CE1  CG   180.00   0.0  0
 CNT  CONST_14  HE1   CE1  CG   CD2  180.00   0.0  0
 CNT  CONST_15  HD2   CD2  CE2  CZ   180.00   0.0  0
 CNT  Var_01    CD2   CG   CB   CA   -93.70  30.0  2
 CNT  Var_02    HMC1  CM   N    CA   -64.73  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
 CNT  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
 CNT  plan-1  CB   0.020
 CNT  plan-1  CG   0.020
 CNT  plan-1  CD2  0.020
 CNT  plan-1  CE2  0.020
 CNT  plan-1  CL   0.020
 CNT  plan-1  CZ   0.020
 CNT  plan-1  OH   0.020
 CNT  plan-1  CD1  0.020
 CNT  plan-1  CE1  0.020
 CNT  plan-1  HD2  0.020
 CNT  plan-1  HD1  0.020
 CNT  plan-1  HE1  0.020
 CNT  plan-2  CA   0.020
 CNT  plan-2  C    0.020
 CNT  plan-2  O    0.020
 CNT  plan-2  OXT  0.020

