# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:18:05 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  58  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  -0.669  -3.7946   0.0603   2.6868
 30E  C02   C  CH2   0  -0.423  -4.4920   0.0547   1.3322
 30E  C03   C  CH1   0  -0.239  -3.8389   0.9844   0.3049
 30E  C04   C  CH2   0  -0.297  -2.3966   0.5902  -0.0018
 30E  N05   N  NT    0  -0.506  -2.3665  -0.7058  -0.6542
 30E  C06   C  CR6   0   0.384  -1.1651  -1.4007  -0.6120
 30E  N07   N  N     0  -0.420  -0.0458  -0.7761  -0.3633
 30E  C08   C  CR6   0   0.181   1.1078  -1.4610  -0.3021
 30E  C09   C  CR6   0   0.104   2.3287  -0.7030   0.0285
 30E  C10   C  CR16  0  -0.514   3.5897  -1.1924  -0.3067
 30E  C11   C  CR6   0   0.365   4.7282  -0.4676   0.0341
 30E  O12   O  O2    0  -0.465   5.9846  -0.8507  -0.2512
 30E  C13   C  CH3   0  -0.439   6.1781  -2.0758  -0.9294
 30E  C14   C  CR6   0   0.164   4.6113   0.7461   0.7173
 30E  O15   O  O2    0  -0.481   5.7269   1.4333   1.0761
 30E  C16   C  CH3   0  -0.409   6.1533   2.3971   0.1219
 30E  C17   C  CR6   0   0.364   3.3433   1.2392   1.0356
 30E  O18   O  O2    0  -0.465   3.3251   2.4162   1.6849
 30E  C19   C  CH3   0  -0.439   2.0753   2.9547   2.0674
 30E  C20   C  CR16  0  -0.477   2.2064   0.5163   0.6901
 30E  C21   C  CR16  0  -0.145   1.0918  -2.8250  -0.5167
 30E  N22   N  N     0  -0.407  -0.0405  -3.4945  -0.7371
 30E  C23   C  CR6   0   0.382  -1.1722  -2.8225  -0.7703
 30E  N24   N  NH2   0  -0.825  -2.3392  -3.4965  -0.9585
 30E  C25   C  CH2   0  -0.329  -3.0416  -0.6638  -1.9509
 30E  C26   C  CH2   0  -0.430  -4.5009  -0.2680  -1.7919
 30E  C27   C  CH1   0  -0.392  -4.6108   1.0485  -1.0267
 30E  C28   C  C     0   0.562  -6.0134   1.5728  -0.8211
 30E  O29   O  O     0  -0.452  -6.2706   2.5365  -0.1400
 30E  O30   O  OH1   0  -0.583  -6.9415   0.8954  -1.4830
 30E  H011  H  HCH3  0   0.219  -3.6915   1.0745   3.0779
 30E  H012  H  HCH3  0   0.233  -4.3629  -0.5179   3.4159
 30E  H013  H  HCH3  0   0.222  -2.7976  -0.3784   2.6373
 30E  H021  H  HCH2  0   0.224  -4.5221  -0.9686   0.9516
 30E  H022  H  HCH2  0   0.227  -5.5319   0.3574   1.4815
 30E  H03   H  HCH1  0   0.245  -3.8064   1.9931   0.7280
 30E  H041  H  HCH2  0   0.225  -1.9301   1.3637  -0.6290
 30E  H042  H  HCH2  0   0.256  -1.8098   0.5464   0.9146
 30E  H27   H  HCH1  0   0.288  -4.1207   1.8229  -1.6345
 30E  H251  H  HCH2  0   0.229  -2.5348   0.0571  -2.6100
 30E  H252  H  HCH2  0   0.266  -2.9779  -1.6351  -2.4405
 30E  H21   H  HCR6  0   0.257   1.9947  -3.4217  -0.4703
 30E  H10   H  HCR6  0   0.272   3.6782  -2.1209  -0.8536
 30E  H20   H  HCR6  0   0.272   1.2172   0.8776   0.9312
 30E  H131  H  HCH3  0   0.262   7.2521  -2.1951  -1.0480
 30E  H132  H  HCH3  0   0.229   5.7911  -2.9243  -0.3588
 30E  H133  H  HCH3  0   0.229   5.7131  -2.0736  -1.9186
 30E  H161  H  HCH3  0   0.220   6.3691   1.9400  -0.8468
 30E  H162  H  HCH3  0   0.222   5.4095   3.1850  -0.0192
 30E  H163  H  HCH3  0   0.237   7.0675   2.8464   0.5058
 30E  H191  H  HCH3  0   0.227   1.4411   3.1735   1.2042
 30E  H192  H  HCH3  0   0.229   1.5340   2.2896   2.7450
 30E  H193  H  HCH3  0   0.262   2.2876   3.8857   2.5870
 30E  H241  H  HNH2  0   0.391  -3.1693  -3.0605  -0.5877
 30E  H242  H  HNH2  0   0.391  -2.2963  -4.4923  -0.8086
 30E  H261  H  HCH2  0   0.253  -4.9353  -0.1715  -2.7880
 30E  H262  H  HCH2  0   0.237  -5.0443  -1.0665  -1.2819
 30E  H30   H  HOH1  0   0.481  -7.8112   1.2975  -1.3354

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    1.524  0.020  1.524
 30E  C02  C03   single    1.532  0.020  1.532
 30E  C03  C04   single    1.526  0.020  1.526
 30E  C03  C27   single    1.540  0.020  1.540
 30E  C04  N05   single    1.451  0.020  1.451
 30E  N05  C06   single    1.389  0.020  1.389
 30E  N05  C25   single    1.463  0.020  1.463
 30E  C06  N07   aromatic  1.306  0.020  1.306
 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  1.398  0.020  1.398
 30E  O12  C13   single    1.414  0.020  1.414
 30E  C14  O15   single    1.359  0.020  1.359
 30E  C14  C17   aromatic  1.397  0.020  1.397
 30E  O15  C16   single    1.422  0.020  1.422
 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    1.361  0.020  1.361
 30E  C25  C26   single    1.520  0.020  1.520
 30E  C26  C27   single    1.527  0.020  1.527
 30E  C27  C28   single    1.511  0.020  1.511
 30E  C28  O29   double    1.208  0.020  1.208
 30E  C28  O30   single    1.326  0.020  1.326
 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
 30E  O30  H30   single    0.850  0.020  0.980

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  107.08  3.000
 30E  H013  C01  H011  107.68  3.000
 30E  H012  C01  H011  107.59  3.000
 30E  H013  C01  C02   112.13  3.000
 30E  H012  C01  C02   110.73  3.000
 30E  H011  C01  C02   111.41  3.000
 30E  H022  C02  H021  106.31  3.000
 30E  H022  C02  C03   109.22  3.000
 30E  H021  C02  C03   110.29  3.000
 30E  H022  C02  C01   108.24  3.000
 30E  H021  C02  C01   109.01  3.000
 30E  C03   C02  C01   113.51  3.000
 30E  H03   C03  C27   108.10  3.000
 30E  H03   C03  C04   106.72  3.000
 30E  C27   C03  C04   108.10  3.000
 30E  H03   C03  C02   108.23  3.000
 30E  C27   C03  C02   113.04  3.000
 30E  C04   C03  C02   112.39  3.000
 30E  H042  C04  H041  106.24  3.000
 30E  H042  C04  N05   109.34  3.000
 30E  H041  C04  N05   111.28  3.000
 30E  H042  C04  C03   110.52  3.000
 30E  H041  C04  C03   109.50  3.000
 30E  N05   C04  C03   109.91  3.000
 30E  C25   N05  C06   116.15  3.000
 30E  C25   N05  C04   111.31  3.000
 30E  C06   N05  C04   116.82  3.000
 30E  C23   C06  N07   120.05  3.000
 30E  C23   C06  N05   119.32  3.000
 30E  N07   C06  N05   120.54  3.000
 30E  C08   N07  C06   120.07  3.000
 30E  C21   C08  C09   123.52  3.000
 30E  C21   C08  N07   119.13  3.000
 30E  C09   C08  N07   117.34  3.000
 30E  C20   C09  C10   120.08  3.000
 30E  C20   C09  C08   118.94  3.000
 30E  C10   C09  C08   120.98  3.000
 30E  H10   C10  C11   120.27  3.000
 30E  H10   C10  C09   119.82  3.000
 30E  C11   C10  C09   119.89  3.000
 30E  C14   C11  O12   115.43  3.000
 30E  C14   C11  C10   120.22  3.000
 30E  O12   C11  C10   124.34  3.000
 30E  C13   O12  C11   118.48  3.000
 30E  H133  C13  H132  108.87  3.000
 30E  H133  C13  H131  108.77  3.000
 30E  H132  C13  H131  108.75  3.000
 30E  H133  C13  O12   111.98  3.000
 30E  H132  C13  O12   111.95  3.000
 30E  H131  C13  O12   106.42  3.000
 30E  C17   C14  O15   120.43  3.000
 30E  C17   C14  C11   119.59  3.000
 30E  O15   C14  C11   119.98  3.000
 30E  C16   O15  C14   114.33  3.000
 30E  H163  C16  H162  108.64  3.000
 30E  H163  C16  H161  108.63  3.000
 30E  H162  C16  H161  108.76  3.000
 30E  H163  C16  O15   107.15  3.000
 30E  H162  C16  O15   111.80  3.000
 30E  H161  C16  O15   111.76  3.000
 30E  C20   C17  O18   124.33  3.000
 30E  C20   C17  C14   120.12  3.000
 30E  O18   C17  C14   115.55  3.000
 30E  C19   O18  C17   118.44  3.000
 30E  H193  C19  H192  108.76  3.000
 30E  H193  C19  H191  108.62  3.000
 30E  H192  C19  H191  108.91  3.000
 30E  H193  C19  O18   106.43  3.000
 30E  H192  C19  O18   111.95  3.000
 30E  H191  C19  O18   112.05  3.000
 30E  H20   C20  C17   121.28  3.000
 30E  H20   C20  C09   118.64  3.000
 30E  C17   C20  C09   120.08  3.000
 30E  H21   C21  N22   115.99  3.000
 30E  H21   C21  C08   121.86  3.000
 30E  N22   C21  C08   122.10  3.000
 30E  C23   N22  C21   118.53  3.000
 30E  N24   C23  N22   119.20  3.000
 30E  N24   C23  C06   120.78  3.000
 30E  N22   C23  C06   120.02  3.000
 30E  H242  N24  H241  114.05  3.000
 30E  H242  N24  C23   115.61  3.000
 30E  H241  N24  C23   116.18  3.000
 30E  H252  C25  H251  106.74  3.000
 30E  H252  C25  C26   109.59  3.000
 30E  H251  C25  C26   109.52  3.000
 30E  H252  C25  N05   110.23  3.000
 30E  H251  C25  N05   109.71  3.000
 30E  C26   C25  N05   110.96  3.000
 30E  H262  C26  H261  107.03  3.000
 30E  H262  C26  C27   111.14  3.000
 30E  H261  C26  C27   110.66  3.000
 30E  H262  C26  C25   109.63  3.000
 30E  H261  C26  C25   108.04  3.000
 30E  C27   C26  C25   110.24  3.000
 30E  H27   C27  C28   104.15  3.000
 30E  H27   C27  C26   107.34  3.000
 30E  C28   C27  C26   115.72  3.000
 30E  H27   C27  C03   106.49  3.000
 30E  C28   C27  C03   111.22  3.000
 30E  C26   C27  C03   111.18  3.000
 30E  O30   C28  O29   122.69  3.000
 30E  O30   C28  C27   113.86  3.000
 30E  O29   C28  C27   123.44  3.000
 30E  H30   O30  C28   109.87  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  CONST_37  H30   O30  C28  C27   180.00   0.0  0
 30E  Var_01    C06   N05  C04  C03  -159.73  30.0  1
 30E  Var_02    N07   C06  N05  C04   -19.55  30.0  2
 30E  Var_03    C26   C25  N05  C04   -60.42  30.0  1
 30E  Var_04    C27   C26  C25  N05    54.38  30.0  1
 30E  Var_05    C14   C11  O12  C13   179.37  30.0  1
 30E  Var_06    C17   C14  O15  C16   -88.33  30.0  1
 30E  Var_07    C20   C17  O18  C19     1.13  30.0  2
 30E  Var_08    H011  C01  C02  C03    53.37  30.0  3
 30E  Var_09    H131  C13  O12  C11  -179.42  30.0  3
 30E  Var_10    H161  C16  O15  C14   -58.97  30.0  3
 30E  Var_11    H191  C19  O18  C17   -62.44  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
 30E  plan-4  H30   0.020

