# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:33:47 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(/C=C/C(C)=O)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
 MIB  MIB  (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one  ligand  28  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MIB
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
 MIB  O1   O  O     0  -0.437   4.0352  -1.6034  -0.0637
 MIB  CO   C  C     0   0.354   3.9375  -0.3875  -0.0312
 MIB  CM   C  CH3   0  -0.780   5.1519   0.5028  -0.0057
 MIB  CA   C  C1    0  -0.396   2.6482   0.3082  -0.0146
 MIB  CB   C  C1    0  -0.270   1.4775  -0.3592  -0.0298
 MIB  CG   C  CR5   0   0.009   0.1601   0.2052  -0.0134
 MIB  CD1  C  CR15  0  -0.044  -0.1903   1.5410   0.0276
 MIB  CD2  C  CR56  0   0.058  -1.0809  -0.5222  -0.0341
 MIB  NE1  N  NR5   0  -0.513  -1.5331   1.6791   0.0327
 MIB  CN1  C  CH3   0  -0.530  -2.2601   2.9257   0.0818
 MIB  CE2  C  CR56  0   0.371  -2.1131   0.4343  -0.0039
 MIB  CE3  C  CR16  0  -0.377  -1.4156  -1.8784  -0.0742
 MIB  CZ2  C  CR16  0  -0.304  -3.4605   0.0847  -0.0122
 MIB  CZ3  C  CR16  0  -0.260  -2.7510  -2.2348  -0.0825
 MIB  CH2  C  CR16  0  -0.280  -3.7636  -1.2636  -0.0520
 MIB  HM1  H  HCH3  0   0.261   5.1343   1.1374   0.8828
 MIB  HM2  H  HCH3  0   0.255   6.0729  -0.0759  -0.0124
 MIB  HM3  H  HCH3  0   0.261   5.1445   1.1730  -0.8679
 MIB  HA   H  H     0   0.251   2.6725   1.3923   0.0111
 MIB  HB   H  H     0   0.255   1.5247  -1.4446  -0.0557
 MIB  HD1  H  HCR5  0   0.299   0.4450   2.4133   0.0538
 MIB  HN1  H  HCH3  0   0.261  -2.9123   3.0226  -0.7852
 MIB  HN2  H  HCH3  0   0.261  -2.8659   2.9813   0.9856
 MIB  HN3  H  HCH3  0   0.270  -1.5551   3.7519   0.0823
 MIB  HE3  H  HCR6  0   0.248  -0.6480  -2.6419  -0.0978
 MIB  HZ2  H  HCR6  0   0.271  -4.2422   0.8328   0.0104
 MIB  HZ3  H  HCR6  0   0.252  -3.0230  -3.2819  -0.1130
 MIB  HH2  H  HCR6  0   0.255  -4.8001  -1.5746  -0.0598

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
 MIB  O1   CO   double    1.220  0.020  1.220
 MIB  CO   CM   single    1.506  0.020  1.506
 MIB  CO   CA   single    1.465  0.020  1.465
 MIB  CM   HM1  single    0.970  0.020  1.090
 MIB  CM   HM2  single    0.970  0.020  1.090
 MIB  CM   HM3  single    0.970  0.020  1.090
 MIB  CA   CB   double    1.348  0.020  1.348
 MIB  CA   HA   single    0.930  0.020  1.080
 MIB  CB   CG   single    1.433  0.020  1.433
 MIB  CB   HB   single    0.930  0.020  1.080
 MIB  CG   CD1  aromatic  1.382  0.020  1.382
 MIB  CG   CD2  aromatic  1.439  0.020  1.439
 MIB  CD1  NE1  aromatic  1.350  0.020  1.350
 MIB  CD1  HD1  single    0.930  0.020  1.080
 MIB  CD2  CE2  aromatic  1.408  0.020  1.408
 MIB  CD2  CE3  aromatic  1.397  0.020  1.397
 MIB  NE1  CN1  single    1.444  0.020  1.444
 MIB  NE1  CE2  aromatic  1.374  0.020  1.374
 MIB  CN1  HN1  single    0.970  0.020  1.090
 MIB  CN1  HN2  single    0.970  0.020  1.090
 MIB  CN1  HN3  single    0.970  0.020  1.090
 MIB  CE2  CZ2  aromatic  1.392  0.020  1.392
 MIB  CE3  CZ3  aromatic  1.382  0.020  1.382
 MIB  CE3  HE3  single    0.930  0.020  1.080
 MIB  CZ2  CH2  aromatic  1.382  0.020  1.382
 MIB  CZ2  HZ2  single    0.930  0.020  1.080
 MIB  CZ3  CH2  aromatic  1.403  0.020  1.403
 MIB  CZ3  HZ3  single    0.930  0.020  1.080
 MIB  CH2  HH2  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
 MIB  CA   CO   CM   115.39  3.000
 MIB  CA   CO   O1   122.95  3.000
 MIB  CM   CO   O1   121.66  3.000
 MIB  HM3  CM   HM2  109.11  3.000
 MIB  HM3  CM   HM1  106.60  3.000
 MIB  HM2  CM   HM1  109.14  3.000
 MIB  HM3  CM   CO   110.11  3.000
 MIB  HM2  CM   CO   111.60  3.000
 MIB  HM1  CM   CO   110.14  3.000
 MIB  HA   CA   CB   120.98  3.000
 MIB  HA   CA   CO   117.07  3.000
 MIB  CB   CA   CO   121.95  3.000
 MIB  HB   CB   CG   115.69  3.000
 MIB  HB   CB   CA   117.20  3.000
 MIB  CG   CB   CA   127.11  3.000
 MIB  CD2  CG   CD1  105.69  3.000
 MIB  CD2  CG   CB   126.42  3.000
 MIB  CD1  CG   CB   127.89  3.000
 MIB  HD1  CD1  NE1  120.18  3.000
 MIB  HD1  CD1  CG   129.25  3.000
 MIB  NE1  CD1  CG   110.57  3.000
 MIB  CE3  CD2  CE2  118.98  3.000
 MIB  CE3  CD2  CG   134.24  3.000
 MIB  CE2  CD2  CG   106.78  3.000
 MIB  CE2  NE1  CN1  124.79  3.000
 MIB  CE2  NE1  CD1  109.10  3.000
 MIB  CN1  NE1  CD1  126.11  3.000
 MIB  HN3  CN1  HN2  108.77  3.000
 MIB  HN3  CN1  HN1  108.75  3.000
 MIB  HN2  CN1  HN1  108.83  3.000
 MIB  HN3  CN1  NE1  109.27  3.000
 MIB  HN2  CN1  NE1  110.62  3.000
 MIB  HN1  CN1  NE1  110.56  3.000
 MIB  CZ2  CE2  NE1  129.53  3.000
 MIB  CZ2  CE2  CD2  122.62  3.000
 MIB  NE1  CE2  CD2  107.86  3.000
 MIB  HE3  CE3  CZ3  120.20  3.000
 MIB  HE3  CE3  CD2  121.00  3.000
 MIB  CZ3  CE3  CD2  118.81  3.000
 MIB  HZ2  CZ2  CH2  121.09  3.000
 MIB  HZ2  CZ2  CE2  121.69  3.000
 MIB  CH2  CZ2  CE2  117.22  3.000
 MIB  HZ3  CZ3  CH2  119.26  3.000
 MIB  HZ3  CZ3  CE3  119.50  3.000
 MIB  CH2  CZ3  CE3  121.23  3.000
 MIB  HH2  CH2  CZ3  119.47  3.000
 MIB  HH2  CH2  CZ2  119.38  3.000
 MIB  CZ3  CH2  CZ2  121.15  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
 MIB  CONST_01  CE2  NE1  CD1  CG      0.00   0.0  0
 MIB  CONST_02  NE1  CE2  CD2  CG      0.00   0.0  0
 MIB  CONST_03  CZ2  CE2  CD2  CG    180.00   0.0  0
 MIB  CONST_04  CZ3  CE3  CD2  CG    180.00   0.0  0
 MIB  CONST_05  CE2  CD2  CG   CD1     0.00   0.0  0
 MIB  CONST_06  CE3  CD2  CG   CD1   180.00   0.0  0
 MIB  CONST_07  CD2  CE2  NE1  CD1     0.00   0.0  0
 MIB  CONST_08  CZ2  CE2  NE1  CD1   180.00   0.0  0
 MIB  CONST_09  NE1  CD1  CG   CD2     0.00   0.0  0
 MIB  CONST_10  CH2  CZ2  CE2  CD2     0.00   0.0  0
 MIB  CONST_11  CH2  CZ3  CE3  CD2     0.00   0.0  0
 MIB  CONST_12  CE3  CD2  CE2  NE1   180.00   0.0  0
 MIB  CONST_13  CH2  CZ2  CE2  NE1   180.00   0.0  0
 MIB  CONST_14  CZ3  CE3  CD2  CE2     0.00   0.0  0
 MIB  CONST_15  CZ3  CH2  CZ2  CE2     0.00   0.0  0
 MIB  CONST_16  CZ2  CE2  CD2  CE3     0.00   0.0  0
 MIB  CONST_17  CZ2  CH2  CZ3  CE3     0.00   0.0  0
 MIB  CONST_18  NE1  CD1  CG   CB    180.00   0.0  0
 MIB  CONST_19  CE2  CD2  CG   CB    180.00   0.0  0
 MIB  CONST_20  CE3  CD2  CG   CB      0.00   0.0  0
 MIB  CONST_21  CN1  NE1  CD1  CG    180.00   0.0  0
 MIB  CONST_22  CN1  NE1  CE2  CD2   180.00   0.0  0
 MIB  CONST_23  CZ2  CE2  NE1  CN1     0.00   0.0  0
 MIB  CONST_24  HE3  CE3  CD2  CG      0.00   0.0  0
 MIB  CONST_25  HD1  CD1  CG   CD2   180.00   0.0  0
 MIB  CONST_26  HZ2  CZ2  CE2  CD2   180.00   0.0  0
 MIB  CONST_27  HZ3  CZ3  CE3  CD2   180.00   0.0  0
 MIB  CONST_28  HH2  CH2  CZ2  CE2   180.00   0.0  0
 MIB  Var_01    CD1  CG   CB   CA     -0.34  30.0  2
 MIB  Var_02    HN1  CN1  NE1  CD1   121.46  30.0  2
 MIB  Var_03    CG   CB   CA   CO    179.86   0.0  2
 MIB  Var_04    CB   CA   CO   O1      0.24  30.0  2
 MIB  Var_05    HM1  CM   CO   O1   -121.82  30.0  3

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
 MIB  plan-1  CB   0.020
 MIB  plan-1  CG   0.020
 MIB  plan-1  CD1  0.020
 MIB  plan-1  CD2  0.020
 MIB  plan-1  NE1  0.020
 MIB  plan-1  CN1  0.020
 MIB  plan-1  CE2  0.020
 MIB  plan-1  CE3  0.020
 MIB  plan-1  CZ2  0.020
 MIB  plan-1  CZ3  0.020
 MIB  plan-1  CH2  0.020
 MIB  plan-1  HD1  0.020
 MIB  plan-1  HE3  0.020
 MIB  plan-1  HZ2  0.020
 MIB  plan-1  HZ3  0.020
 MIB  plan-1  HH2  0.020
 MIB  plan-2  O1   0.020
 MIB  plan-2  CO   0.020
 MIB  plan-2  CM   0.020
 MIB  plan-2  CA   0.020
 MIB  plan-3  CO   0.020
 MIB  plan-3  CA   0.020
 MIB  plan-3  CB   0.020
 MIB  plan-3  CG   0.020
 MIB  plan-3  HA   0.020
 MIB  plan-3  HB   0.020

