# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:06:18 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (betaS)-beta-methyl-L-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
#
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
 78U  78U  (betaS)-beta-methyl-L-tryptophan  ligand  30  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_78U
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
 78U  OXT  O  OH1   0  -0.584  -4.2408  -0.2554  -0.3625
 78U  C    C  C     0   0.537  -3.2533   0.5695  -0.0473
 78U  O    O  O     0  -0.446  -3.4215   1.6269   0.5094
 78U  CA   C  CH1   0  -0.165  -1.8864   0.0536  -0.4534
 78U  N    N  NH2   0  -0.789  -1.3085   1.0499  -1.3368
 78U  CB   C  CH1   0  -0.364  -1.0559  -0.2806   0.8121
 78U  CAG  C  CH3   0  -0.671  -1.7617  -1.3177   1.6834
 78U  CG   C  CR5   0   0.036   0.3169  -0.7266   0.4110
 78U  CD2  C  CR56  0   0.016   1.4829   0.0937   0.2512
 78U  CE3  C  CR16  0  -0.378   1.7453   1.4575   0.4353
 78U  CZ3  C  CR16  0  -0.267   3.0179   1.9350   0.1927
 78U  CH2  C  CR16  0  -0.286   4.0447   1.0769  -0.2368
 78U  CZ2  C  CR16  0  -0.304   3.8180  -0.2724  -0.4269
 78U  CE2  C  CR56  0   0.353   2.5320  -0.7505  -0.1782
 78U  NE1  N  NR15  0  -0.687   2.0225  -2.0109  -0.2758
 78U  CD1  C  CR15  0  -0.079   0.7035  -1.9963   0.0771
 78U  H1   H  HOH1  0   0.480  -5.0895   0.1145  -0.0727
 78U  H2   H  HCH1  0   0.259  -2.0082  -0.8697  -1.0258
 78U  H3   H  HNH2  0   0.344  -1.1029   1.8958  -0.8178
 78U  H4   H  HNH2  0   0.363  -0.4208   0.7102  -1.6859
 78U  H6   H  HCH1  0   0.243  -0.9635   0.6453   1.3921
 78U  H7   H  HCH3  0   0.245  -1.1515  -1.5735   2.5489
 78U  H8   H  HCH3  0   0.238  -2.7175  -0.9520   2.0614
 78U  H9   H  HCH3  0   0.228  -1.9587  -2.2380   1.1305
 78U  H10  H  HCR6  0   0.236   0.9642   2.1324   0.7652
 78U  H11  H  HCR6  0   0.246   3.2312   2.9869   0.3330
 78U  H12  H  HCR6  0   0.249   5.0319   1.4803  -0.4222
 78U  H13  H  HCR6  0   0.258   4.6104  -0.9328  -0.7565
 78U  H14  H  HNR5  0   0.409   2.5359  -2.8330  -0.5453
 78U  H15  H  HCR5  0   0.282   0.1305  -2.9106   0.0674

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
 78U  O    C    double    1.207  0.020  1.207
 78U  C    OXT  single    1.325  0.020  1.325
 78U  C    CA   single    1.516  0.020  1.516
 78U  CA   CB   single    1.550  0.020  1.550
 78U  CA   N    single    1.452  0.020  1.452
 78U  CB   CAG  single    1.527  0.020  1.527
 78U  CB   CG   single    1.498  0.020  1.498
 78U  CD1  CG   aromatic  1.369  0.020  1.369
 78U  CD1  NE1  aromatic  1.365  0.020  1.365
 78U  CG   CD2  aromatic  1.435  0.020  1.435
 78U  NE1  CE2  aromatic  1.363  0.020  1.363
 78U  CD2  CE2  aromatic  1.413  0.020  1.413
 78U  CD2  CE3  aromatic  1.401  0.020  1.401
 78U  CE2  CZ2  aromatic  1.394  0.020  1.394
 78U  CE3  CZ3  aromatic  1.381  0.020  1.381
 78U  CZ2  CH2  aromatic  1.381  0.020  1.381
 78U  CZ3  CH2  aromatic  1.405  0.020  1.405
 78U  OXT  H1   single    0.850  0.020  0.980
 78U  CA   H2   single    0.970  0.020  1.090
 78U  N    H3   single    0.890  0.020  1.040
 78U  N    H4   single    0.890  0.020  1.040
 78U  CB   H6   single    0.970  0.020  1.090
 78U  CAG  H7   single    0.970  0.020  1.090
 78U  CAG  H8   single    0.970  0.020  1.090
 78U  CAG  H9   single    0.970  0.020  1.090
 78U  CE3  H10  single    0.930  0.020  1.080
 78U  CZ3  H11  single    0.930  0.020  1.080
 78U  CH2  H12  single    0.930  0.020  1.080
 78U  CZ2  H13  single    0.930  0.020  1.080
 78U  NE1  H14  single    0.860  0.020  1.020
 78U  CD1  H15  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
 78U  H1   OXT  C    110.11  3.000
 78U  CA   C    O    123.18  3.000
 78U  CA   C    OXT  113.36  3.000
 78U  O    C    OXT  123.46  3.000
 78U  H2   CA   CB   107.76  3.000
 78U  H2   CA   N    107.78  3.000
 78U  CB   CA   N    115.56  3.000
 78U  H2   CA   C    109.10  3.000
 78U  N    CA   C    106.76  3.000
 78U  CB   CA   C    109.74  3.000
 78U  H4   N    H3   106.19  3.000
 78U  H4   N    CA   109.18  3.000
 78U  H3   N    CA   110.00  3.000
 78U  H6   CB   CG   108.41  3.000
 78U  H6   CB   CAG  108.09  3.000
 78U  CG   CB   CAG  111.96  3.000
 78U  H6   CB   CA   107.15  3.000
 78U  CG   CB   CA   109.67  3.000
 78U  CAG  CB   CA   111.38  3.000
 78U  H9   CAG  H8   107.46  3.000
 78U  H9   CAG  H7   107.79  3.000
 78U  H8   CAG  H7   107.10  3.000
 78U  H9   CAG  CB   111.53  3.000
 78U  H8   CAG  CB   112.02  3.000
 78U  H7   CAG  CB   110.72  3.000
 78U  CD1  CG   CD2  105.88  3.000
 78U  CD2  CG   CB   127.19  3.000
 78U  CD1  CG   CB   126.90  3.000
 78U  CE2  CD2  CE3  118.84  3.000
 78U  CE3  CD2  CG   133.96  3.000
 78U  CE2  CD2  CG   107.19  3.000
 78U  H10  CE3  CZ3  120.16  3.000
 78U  H10  CE3  CD2  120.75  3.000
 78U  CZ3  CE3  CD2  119.09  3.000
 78U  H11  CZ3  CH2  119.27  3.000
 78U  H11  CZ3  CE3  119.67  3.000
 78U  CH2  CZ3  CE3  121.06  3.000
 78U  H12  CH2  CZ2  119.35  3.000
 78U  H12  CH2  CZ3  119.41  3.000
 78U  CZ2  CH2  CZ3  121.24  3.000
 78U  H13  CZ2  CE2  121.34  3.000
 78U  H13  CZ2  CH2  121.17  3.000
 78U  CE2  CZ2  CH2  117.50  3.000
 78U  NE1  CE2  CZ2  130.47  3.000
 78U  CZ2  CE2  CD2  122.27  3.000
 78U  NE1  CE2  CD2  107.26  3.000
 78U  H14  NE1  CD1  124.82  3.000
 78U  H14  NE1  CE2  125.74  3.000
 78U  CD1  NE1  CE2  109.42  3.000
 78U  H15  CD1  NE1  120.10  3.000
 78U  H15  CD1  CG   129.66  3.000
 78U  NE1  CD1  CG   110.24  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
 78U  CONST_01  CE2  NE1  CD1  CG     0.00  0.0  0
 78U  CONST_02  NE1  CE2  CD2  CG     0.00  0.0  0
 78U  CONST_03  CZ2  CE2  CD2  CG   180.00  0.0  0
 78U  CONST_04  CZ3  CE3  CD2  CG   180.00  0.0  0
 78U  CONST_05  NE1  CD1  CG   CD2    0.00  0.0  0
 78U  CONST_06  CD1  NE1  CE2  CD2    0.00  0.0  0
 78U  CONST_07  CH2  CZ2  CE2  CD2    0.00  0.0  0
 78U  CONST_08  CH2  CZ3  CE3  CD2    0.00  0.0  0
 78U  CONST_09  CD1  CG   CD2  CE3  180.00  0.0  0
 78U  CONST_10  NE1  CE2  CD2  CE3  180.00  0.0  0
 78U  CONST_11  CZ2  CE2  CD2  CE3    0.00  0.0  0
 78U  CONST_12  CZ2  CH2  CZ3  CE3    0.00  0.0  0
 78U  CONST_13  CE2  CD2  CE3  CZ3    0.00  0.0  0
 78U  CONST_14  CE2  CZ2  CH2  CZ3    0.00  0.0  0
 78U  CONST_15  NE1  CE2  CZ2  CH2  180.00  0.0  0
 78U  CONST_16  CD1  NE1  CE2  CZ2  180.00  0.0  0
 78U  CONST_17  CD1  CG   CD2  CE2    0.00  0.0  0
 78U  CONST_18  NE1  CD1  CG   CB   180.00  0.0  0
 78U  CONST_19  CE2  CD2  CG   CB   180.00  0.0  0
 78U  CONST_20  CE3  CD2  CG   CB     0.00  0.0  0
 78U  CONST_21  H14  NE1  CD1  CG   180.00  0.0  0
 78U  CONST_22  H10  CE3  CD2  CG     0.00  0.0  0
 78U  CONST_23  H15  CD1  CG   CD2  180.00  0.0  0
 78U  CONST_24  H13  CZ2  CE2  CD2  180.00  0.0  0
 78U  CONST_25  H11  CZ3  CE3  CD2  180.00  0.0  0
 78U  CONST_26  H12  CH2  CZ3  CE3  180.00  0.0  0
 78U  CONST_27  H1   OXT  C    O      0.00  0.0  0

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
 78U  chir_01  CA  C   CB   N   positiv
 78U  chir_02  CB  CA  CAG  CG  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
 78U  plan-1  CB   0.020
 78U  plan-1  CG   0.020
 78U  plan-1  CD2  0.020
 78U  plan-1  CE3  0.020
 78U  plan-1  CZ3  0.020
 78U  plan-1  CH2  0.020
 78U  plan-1  CZ2  0.020
 78U  plan-1  CE2  0.020
 78U  plan-1  NE1  0.020
 78U  plan-1  CD1  0.020
 78U  plan-1  H10  0.020
 78U  plan-1  H11  0.020
 78U  plan-1  H12  0.020
 78U  plan-1  H13  0.020
 78U  plan-1  H14  0.020
 78U  plan-1  H15  0.020
 78U  plan-2  OXT  0.020
 78U  plan-2  C    0.020
 78U  plan-2  O    0.020
 78U  plan-2  CA   0.020
 78U  plan-2  H1   0.020

