# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:25:21 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1CN(CC[C@H]1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
#
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
 30E  30E  '(3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid'  ligand  57  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_30E
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
 30E  C01   C  CH3    0  -0.673  -5.6421  -2.2009   1.1205
 30E  C02   C  CH2    0  -0.440  -5.3101  -1.0326   0.1983
 30E  C03   C  CH1    0  -0.221  -4.4915   0.0716   0.8749
 30E  C04   C  CH2    0  -0.319  -3.0657  -0.3691   1.1964
 30E  N05   N  NT     0  -0.504  -2.2608  -0.5332  -0.0193
 30E  C06   C  CR6    0   0.374  -1.0622  -1.2160   0.1706
 30E  N07   N  N      0  -0.416   0.0807  -0.5935   0.0730
 30E  C08   C  CR6    0   0.190   1.2325  -1.2626   0.2464
 30E  C09   C  CR6    0   0.100   2.4864  -0.4955   0.1230
 30E  C10   C  CR16   0  -0.522   3.7110  -1.1408  -0.0418
 30E  C11   C  CR6    0   0.369   4.8844  -0.3979  -0.1307
 30E  O12   O  O2     0  -0.466   6.1081  -0.9312  -0.2910
 30E  C13   C  CH3    0  -0.440   6.2270  -2.3376  -0.3733
 30E  C14   C  CR6    0   0.163   4.8416   0.9967  -0.0534
 30E  O15   O  O2     0  -0.481   5.9906   1.7196  -0.1037
 30E  C16   C  CH3    0  -0.408   6.3789   2.1182  -1.4117
 30E  C17   C  CR6    0   0.366   3.6093   1.6396   0.0900
 30E  O18   O  O2     0  -0.465   3.6587   2.9822   0.1417
 30E  C19   C  CH3    0  -0.439   2.4505   3.6929   0.3251
 30E  C20   C  CR16   0  -0.478   2.4378   0.8955   0.1813
 30E  C21   C  CR16   0  -0.146   1.1850  -2.6060   0.5631
 30E  N22   N  N      0  -0.410   0.0357  -3.2797   0.6257
 30E  C23   C  CR6    0   0.382  -1.0871  -2.6259   0.4118
 30E  N24   N  NH2    0  -0.827  -2.2650  -3.3048   0.4367
 30E  C25   C  CH2    0  -0.287  -2.1631   0.7071  -0.7752
 30E  C26   C  CH2    0  -0.424  -3.5485   1.1943  -1.1672
 30E  C27   C  CH1    0  -0.376  -4.4306   1.3738   0.0603
 30E  C28   C  C      0   0.424  -5.8328   1.9440  -0.2322
 30E  O29   O  O      0  -0.623  -6.5864   2.0789   0.7552
 30E  O30   O  OC    -1  -0.601  -6.1076   2.2440  -1.4110
 30E  H011  H  HCH3   0   0.220  -6.2222  -1.8623   1.9814
 30E  H012  H  HCH3   0   0.229  -6.2366  -2.9527   0.6000
 30E  H013  H  HCH3   0   0.215  -4.7546  -2.7047   1.5068
 30E  H021  H  HCH2   0   0.213  -4.7908  -1.3907  -0.6952
 30E  H022  H  HCH2   0   0.232  -6.2529  -0.6099  -0.1575
 30E  H03   H  HCH1   0   0.220  -4.9703   0.3010   1.8320
 30E  H041  H  HCH2   0   0.226  -2.5990   0.3880   1.8452
 30E  H042  H  HCH2   0   0.256  -3.0586  -1.3023   1.7609
 30E  H27   H  HCH1   0   0.217  -3.9309   2.1111   0.7076
 30E  H251  H  HCH2   0   0.200  -1.6528   1.4872  -0.1915
 30E  H252  H  HCH2   0   0.237  -1.5557   0.5296  -1.6636
 30E  H21   H  HCR6   0   0.256   2.0814  -3.1787   0.7676
 30E  H10   H  HCR6   0   0.269   3.7481  -2.2172  -0.1251
 30E  H20   H  HCR6   0   0.274   1.4783   1.3772   0.3040
 30E  H131  H  HCH3   0   0.262   7.2849  -2.5488  -0.5073
 30E  H132  H  HCH3   0   0.229   5.8828  -2.8317   0.5393
 30E  H133  H  HCH3   0   0.229   5.6769  -2.7454  -1.2250
 30E  H161  H  HCH3   0   0.221   6.5745   1.2585  -2.0574
 30E  H162  H  HCH3   0   0.221   5.6227   2.7489  -1.8850
 30E  H163  H  HCH3   0   0.236   7.2984   2.6925  -1.3122
 30E  H191  H  HCH3   0   0.227   1.7464   3.5242  -0.4939
 30E  H192  H  HCH3   0   0.229   1.9622   3.4313   1.2671
 30E  H193  H  HCH3   0   0.261   2.7143   4.7473   0.3473
 30E  H241  H  HNH2   0   0.397  -3.0232  -2.8939  -0.0850
 30E  H242  H  HNH2   0   0.390  -2.1973  -4.3066   0.3504
 30E  H261  H  HCH2   0   0.223  -3.4432   2.1426  -1.6978
 30E  H262  H  HCH2   0   0.212  -4.0004   0.4927  -1.8722

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
 30E  C01  C02   single    1.525  0.020  1.525
 30E  C02  C03   single    1.532  0.020  1.532
 30E  C03  C04   single    1.527  0.020  1.527
 30E  C03  C27   single    1.537  0.020  1.537
 30E  C04  N05   single    1.467  0.020  1.467
 30E  N05  C06   single    1.392  0.020  1.392
 30E  N05  C25   single    1.456  0.020  1.456
 30E  C06  N07   aromatic  1.305  0.020  1.305
 30E  C06  C23   aromatic  1.431  0.020  1.431
 30E  N07  C08   aromatic  1.343  0.020  1.343
 30E  C08  C09   single    1.475  0.020  1.475
 30E  C08  C21   aromatic  1.381  0.020  1.381
 30E  C09  C10   aromatic  1.394  0.020  1.394
 30E  C09  C20   aromatic  1.393  0.020  1.393
 30E  C10  C11   aromatic  1.392  0.020  1.392
 30E  C11  O12   single    1.344  0.020  1.344
 30E  C11  C14   aromatic  1.397  0.020  1.397
 30E  O12  C13   single    1.414  0.020  1.414
 30E  C14  O15   single    1.358  0.020  1.358
 30E  C14  C17   aromatic  1.397  0.020  1.397
 30E  O15  C16   single    1.421  0.020  1.421
 30E  C17  O18   single    1.344  0.020  1.344
 30E  C17  C20   aromatic  1.391  0.020  1.391
 30E  O18  C19   single    1.414  0.020  1.414
 30E  C21  N22   aromatic  1.334  0.020  1.334
 30E  N22  C23   aromatic  1.317  0.020  1.317
 30E  C23  N24   single    1.360  0.020  1.360
 30E  C25  C26   single    1.520  0.020  1.520
 30E  C26  C27   single    1.522  0.020  1.522
 30E  C27  C28   single    1.542  0.020  1.542
 30E  C28  O29   deloc     1.249  0.020  1.249
 30E  C28  O30   deloc     1.247  0.020  1.247
 30E  C01  H011  single    0.970  0.020  1.090
 30E  C01  H012  single    0.970  0.020  1.090
 30E  C01  H013  single    0.970  0.020  1.090
 30E  C02  H021  single    0.970  0.020  1.090
 30E  C02  H022  single    0.970  0.020  1.090
 30E  C03  H03   single    0.970  0.020  1.090
 30E  C04  H041  single    0.970  0.020  1.090
 30E  C04  H042  single    0.970  0.020  1.090
 30E  C27  H27   single    0.970  0.020  1.090
 30E  C25  H251  single    0.970  0.020  1.090
 30E  C25  H252  single    0.970  0.020  1.090
 30E  C21  H21   single    0.930  0.020  1.080
 30E  C10  H10   single    0.930  0.020  1.080
 30E  C20  H20   single    0.930  0.020  1.080
 30E  C13  H131  single    0.970  0.020  1.090
 30E  C13  H132  single    0.970  0.020  1.090
 30E  C13  H133  single    0.970  0.020  1.090
 30E  C16  H161  single    0.970  0.020  1.090
 30E  C16  H162  single    0.970  0.020  1.090
 30E  C16  H163  single    0.970  0.020  1.090
 30E  C19  H191  single    0.970  0.020  1.090
 30E  C19  H192  single    0.970  0.020  1.090
 30E  C19  H193  single    0.970  0.020  1.090
 30E  N24  H241  single    0.890  0.020  1.040
 30E  N24  H242  single    0.890  0.020  1.040
 30E  C26  H261  single    0.970  0.020  1.090
 30E  C26  H262  single    0.970  0.020  1.090

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
 30E  H013  C01  H012  107.10  3.000
 30E  H013  C01  H011  107.22  3.000
 30E  H012  C01  H011  107.48  3.000
 30E  H013  C01  C02   113.00  3.000
 30E  H012  C01  C02   110.99  3.000
 30E  H011  C01  C02   110.79  3.000
 30E  H022  C02  H021  105.68  3.000
 30E  H022  C02  C03   109.02  3.000
 30E  H021  C02  C03   110.06  3.000
 30E  H022  C02  C01   107.78  3.000
 30E  H021  C02  C01   110.28  3.000
 30E  C03   C02  C01   113.67  3.000
 30E  H03   C03  C27   107.65  3.000
 30E  H03   C03  C04   106.55  3.000
 30E  C27   C03  C04   108.61  3.000
 30E  H03   C03  C02   107.67  3.000
 30E  C27   C03  C02   113.44  3.000
 30E  C04   C03  C02   112.58  3.000
 30E  H042  C04  H041  106.30  3.000
 30E  H042  C04  N05   109.24  3.000
 30E  H041  C04  N05   109.43  3.000
 30E  H042  C04  C03   111.23  3.000
 30E  H041  C04  C03   108.76  3.000
 30E  N05   C04  C03   111.72  3.000
 30E  C25   N05  C06   115.53  3.000
 30E  C25   N05  C04   111.82  3.000
 30E  C06   N05  C04   114.46  3.000
 30E  C23   C06  N07   119.86  3.000
 30E  C23   C06  N05   119.43  3.000
 30E  N07   C06  N05   120.64  3.000
 30E  C08   N07  C06   120.25  3.000
 30E  C21   C08  C09   123.66  3.000
 30E  C21   C08  N07   118.98  3.000
 30E  C09   C08  N07   117.33  3.000
 30E  C20   C09  C10   119.85  3.000
 30E  C20   C09  C08   119.08  3.000
 30E  C10   C09  C08   121.06  3.000
 30E  H10   C10  C11   119.87  3.000
 30E  H10   C10  C09   120.03  3.000
 30E  C11   C10  C09   120.08  3.000
 30E  C14   C11  O12   115.49  3.000
 30E  C14   C11  C10   120.23  3.000
 30E  O12   C11  C10   124.28  3.000
 30E  C13   O12  C11   118.56  3.000
 30E  H133  C13  H132  108.86  3.000
 30E  H133  C13  H131  108.74  3.000
 30E  H132  C13  H131  108.75  3.000
 30E  H133  C13  O12   111.98  3.000
 30E  H132  C13  O12   111.99  3.000
 30E  H131  C13  O12   106.40  3.000
 30E  C17   C14  O15   120.33  3.000
 30E  C17   C14  C11   119.46  3.000
 30E  O15   C14  C11   120.21  3.000
 30E  C16   O15  C14   114.48  3.000
 30E  H163  C16  H162  108.64  3.000
 30E  H163  C16  H161  108.53  3.000
 30E  H162  C16  H161  108.78  3.000
 30E  H163  C16  O15   107.13  3.000
 30E  H162  C16  O15   111.81  3.000
 30E  H161  C16  O15   111.84  3.000
 30E  C20   C17  O18   124.24  3.000
 30E  C20   C17  C14   120.23  3.000
 30E  O18   C17  C14   115.53  3.000
 30E  C19   O18  C17   118.40  3.000
 30E  H193  C19  H192  108.85  3.000
 30E  H193  C19  H191  108.74  3.000
 30E  H192  C19  H191  108.73  3.000
 30E  H193  C19  O18   106.43  3.000
 30E  H192  C19  O18   111.92  3.000
 30E  H191  C19  O18   112.07  3.000
 30E  H20   C20  C17   121.12  3.000
 30E  H20   C20  C09   118.74  3.000
 30E  C17   C20  C09   120.14  3.000
 30E  H21   C21  N22   115.93  3.000
 30E  H21   C21  C08   121.94  3.000
 30E  N22   C21  C08   122.13  3.000
 30E  C23   N22  C21   118.45  3.000
 30E  N24   C23  N22   119.20  3.000
 30E  N24   C23  C06   120.68  3.000
 30E  N22   C23  C06   120.12  3.000
 30E  H242  N24  H241  114.29  3.000
 30E  H242  N24  C23   115.88  3.000
 30E  H241  N24  C23   116.02  3.000
 30E  H252  C25  H251  106.81  3.000
 30E  H252  C25  C26   110.47  3.000
 30E  H251  C25  C26   109.42  3.000
 30E  H252  C25  N05   108.76  3.000
 30E  H251  C25  N05   111.09  3.000
 30E  C26   C25  N05   110.23  3.000
 30E  H262  C26  H261  106.51  3.000
 30E  H262  C26  C27   110.88  3.000
 30E  H261  C26  C27   110.21  3.000
 30E  H262  C26  C25   109.73  3.000
 30E  H261  C26  C25   108.41  3.000
 30E  C27   C26  C25   110.98  3.000
 30E  H27   C27  C28   106.06  3.000
 30E  H27   C27  C26   106.86  3.000
 30E  C28   C27  C26   114.69  3.000
 30E  H27   C27  C03   105.89  3.000
 30E  C28   C27  C03   112.20  3.000
 30E  C26   C27  C03   110.51  3.000
 30E  O30   C28  O29   126.02  3.000
 30E  O30   C28  C27   117.96  3.000
 30E  O29   C28  C27   116.01  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
 30E  CONST_01  C09   C08  N07  C06   180.00   0.0  0
 30E  CONST_02  C21   C08  N07  C06     0.00   0.0  0
 30E  CONST_03  C21   N22  C23  C06     0.00   0.0  0
 30E  CONST_04  N22   C23  C06  N07     0.00   0.0  0
 30E  CONST_07  N22   C21  C08  N07     0.00   0.0  0
 30E  CONST_08  C23   C06  N07  C08     0.00   0.0  0
 30E  CONST_09  C11   C10  C09  C08   180.00   0.0  0
 30E  CONST_10  C17   C20  C09  C08   180.00   0.0  0
 30E  CONST_11  C23   N22  C21  C08     0.00   0.0  0
 30E  CONST_12  N22   C21  C08  C09   180.00   0.0  0
 30E  CONST_13  C14   C11  C10  C09     0.00   0.0  0
 30E  CONST_14  C14   C17  C20  C09     0.00   0.0  0
 30E  CONST_16  C17   C20  C09  C10     0.00   0.0  0
 30E  CONST_17  C17   C14  C11  C10     0.00   0.0  0
 30E  CONST_18  C20   C09  C10  C11     0.00   0.0  0
 30E  CONST_19  C20   C17  C14  C11     0.00   0.0  0
 30E  CONST_21  C08   N07  C06  N05   180.00   0.0  0
 30E  CONST_22  N22   C23  C06  N05   180.00   0.0  0
 30E  CONST_23  N24   C23  C06  N05     0.00   0.0  0
 30E  CONST_24  N24   C23  C06  N07   180.00   0.0  0
 30E  CONST_25  O12   C11  C10  C09   180.00   0.0  0
 30E  CONST_26  O18   C17  C20  C09   180.00   0.0  0
 30E  CONST_27  O15   C14  C11  C10   180.00   0.0  0
 30E  CONST_28  O18   C17  C14  C11   180.00   0.0  0
 30E  CONST_29  C17   C14  C11  O12   180.00   0.0  0
 30E  CONST_30  C20   C17  C14  O15   180.00   0.0  0
 30E  CONST_31  N24   C23  N22  C21   180.00   0.0  0
 30E  CONST_32  H21   C21  C08  N07   180.00   0.0  0
 30E  CONST_33  H10   C10  C09  C08     0.00   0.0  0
 30E  CONST_34  H20   C20  C09  C08     0.00   0.0  0
 30E  Var_01    C06   N05  C04  C03  -166.14  30.0  1
 30E  Var_02    N07   C06  N05  C04  -110.80  30.0  2
 30E  Var_03    C26   C25  N05  C04   -58.84  30.0  1
 30E  Var_04    C27   C26  C25  N05    56.70  30.0  1
 30E  Var_05    C14   C11  O12  C13   179.83  30.0  2
 30E  Var_06    C17   C14  O15  C16   -89.79  30.0  2
 30E  Var_07    C20   C17  O18  C19     1.22  30.0  2
 30E  Var_08    H011  C01  C02  C03    59.83  30.0  3
 30E  Var_09    H131  C13  O12  C11   179.58  30.0  3
 30E  Var_10    H161  C16  O15  C14   -61.78  30.0  3
 30E  Var_11    H191  C19  O18  C17   -61.80  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
 30E  chir_01  C03  C02  C04  C27  negativ
 30E  chir_02  C27  C03  C26  C28  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
 30E  plan-1  N05   0.020
 30E  plan-1  C06   0.020
 30E  plan-1  N07   0.020
 30E  plan-1  C08   0.020
 30E  plan-1  C09   0.020
 30E  plan-1  C21   0.020
 30E  plan-1  N22   0.020
 30E  plan-1  C23   0.020
 30E  plan-1  N24   0.020
 30E  plan-1  H21   0.020
 30E  plan-2  C08   0.020
 30E  plan-2  C09   0.020
 30E  plan-2  C10   0.020
 30E  plan-2  C11   0.020
 30E  plan-2  O12   0.020
 30E  plan-2  C14   0.020
 30E  plan-2  O15   0.020
 30E  plan-2  C17   0.020
 30E  plan-2  O18   0.020
 30E  plan-2  C20   0.020
 30E  plan-2  H10   0.020
 30E  plan-2  H20   0.020
 30E  plan-3  C23   0.020
 30E  plan-3  N24   0.020
 30E  plan-3  H241  0.020
 30E  plan-3  H242  0.020
 30E  plan-4  C27   0.020
 30E  plan-4  C28   0.020
 30E  plan-4  O29   0.020
 30E  plan-4  O30   0.020

