# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:19:43 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
#
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
 877  877  N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide  ligand  46  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_877
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
 877  C1    C   CR16  0  -0.346  -3.4631   0.8544   1.0482
 877  C2    C   CR6   0   0.356  -2.1693   1.3068   0.8224
 877  C3    C   CR6   0   0.078  -1.7425   1.5631  -0.4832
 877  C4    C   CR16  0  -0.440  -2.6175   1.3605  -1.5376
 877  C5    C   CR6   0   0.438  -3.9211   0.9076  -1.3361
 877  C6    C   CR6   0  -0.227  -4.3204   0.6603  -0.0263
 877  C9    C   CH2   0  -0.701  -0.3493   2.0478  -0.7276
 877  C10   C   C     0   0.560   0.6927   0.9832  -0.4197
 877  N13   N   NH1   0  -0.737   1.9408   1.5217  -0.2314
 877  C14   C   CR6   0   0.556   3.1612   0.8925  -0.0600
 877  O15   O   O     0  -0.416   0.4336  -0.1959  -0.3920
 877  N16   N   N     0  -0.492   3.1734  -0.4282   0.1160
 877  C17   C   CR6   0   0.543   4.3388  -1.0063   0.2659
 877  C18   C   CR6   0  -0.274   5.5665  -0.3222   0.2594
 877  C19   C   CR6   0   0.516   5.5484   1.0813   0.0854
 877  C20   C   CR16  0  -0.526   4.2955   1.6864  -0.0767
 877  O22   O   O2    0  -0.461  -4.8142   0.6932  -2.3165
 877  C23   C   CH3   0  -0.439  -4.4273   0.9543  -3.6520
 877  O27   O   O2    0  -0.469  -1.2620   1.5234   1.7946
 877  C28   C   CH3   0  -0.440  -1.6223   1.2471   3.1328
 877  N33   N   NH2   0  -0.858   6.6738   1.8014   0.0671
 877  C34   C   CSP   0   0.040   6.7777  -1.0222   0.4327
 877  O36   O   O2    0  -0.460   4.4052  -2.3155   0.4398
 877  C37   C   CH2   0  -0.171   3.1843  -3.0617   0.5467
 877  C38   C   CH3   0  -0.685   3.5542  -4.5167   0.6999
 877  BR    BR  BR    0  -0.035  -6.0719   0.0454   0.2968
 877  N1    N   NS    0  -0.267   7.7889  -1.5641   0.5718
 877  H1    H   HCR6  0   0.300  -3.8159   0.6477   2.0492
 877  H4    H   HCR6  0   0.288  -2.2615   1.5652  -2.5390
 877  H91   H   HCH2  0   0.292  -0.1399   2.9575  -0.1582
 877  H92   H   HCH2  0   0.313  -0.2306   2.3170  -1.7813
 877  HN13  H   HNH1  0   0.427   1.9960   2.5264  -0.3078
 877  H20   H   HCR6  0   0.287   4.2247   2.7569  -0.2191
 877  H231  H   HCH3  0   0.231  -4.1576   2.0028  -3.8015
 877  H232  H   HCH3  0   0.231  -3.5906   0.3248  -3.9648
 877  H233  H   HCH3  0   0.264  -5.2900   0.7222  -4.2710
 877  H281  H   HCH3  0   0.230  -2.4601   1.8655   3.4658
 877  H282  H   HCH3  0   0.230  -1.8810   0.1946   3.2758
 877  H283  H   HCH3  0   0.263  -0.7527   1.4806   3.7418
 877  H331  H   HNH2  0   0.414   6.6395   2.8021  -0.0182
 877  H332  H   HNH2  0   0.409   7.5794   1.3881   0.2053
 877  H371  H   HCH2  0   0.235   2.5689  -2.9005  -0.3399
 877  H372  H   HCH2  0   0.232   2.6173  -2.7069   1.4096
 877  H381  H   HCH3  0   0.235   4.0909  -4.8898  -0.1725
 877  H382  H   HCH3  0   0.235   4.1681  -4.6847   1.5849
 877  H383  H   HCH3  0   0.239   2.6436  -5.1050   0.8079

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
 877  C1   C2    aromatic  1.389  0.020  1.389
 877  C1   C6    aromatic  1.388  0.020  1.388
 877  C1   H1    single    0.930  0.020  1.080
 877  C2   C3    aromatic  1.397  0.020  1.397
 877  C2   O27   single    1.347  0.020  1.347
 877  C3   C4    aromatic  1.385  0.020  1.385
 877  C3   C9    single    1.495  0.020  1.495
 877  C4   C5    aromatic  1.395  0.020  1.395
 877  C4   H4    single    0.930  0.020  1.080
 877  C5   C6    aromatic  1.391  0.020  1.391
 877  C5   O22   single    1.343  0.020  1.343
 877  C6   BR    single    1.884  0.020  1.884
 877  C9   C10   single    1.521  0.020  1.521
 877  C9   H91   single    0.970  0.020  1.090
 877  C9   H92   single    0.970  0.020  1.090
 877  C10  N13   single    1.372  0.020  1.372
 877  C10  O15   double    1.208  0.020  1.208
 877  N13  C14   single    1.384  0.020  1.384
 877  N13  HN13  single    0.860  0.020  1.020
 877  C14  N16   aromatic  1.332  0.020  1.332
 877  C14  C20   aromatic  1.385  0.020  1.385
 877  N16  C17   aromatic  1.309  0.020  1.309
 877  C17  C18   aromatic  1.405  0.020  1.405
 877  C17  O36   single    1.322  0.020  1.322
 877  C18  C19   aromatic  1.414  0.020  1.414
 877  C18  C34   single    1.410  0.020  1.410
 877  C19  C20   aromatic  1.401  0.020  1.401
 877  C19  N33   single    1.336  0.020  1.336
 877  C20  H20   single    0.930  0.020  1.080
 877  O22  C23   single    1.415  0.020  1.415
 877  C23  H231  single    0.970  0.020  1.090
 877  C23  H232  single    0.970  0.020  1.090
 877  C23  H233  single    0.970  0.020  1.090
 877  O27  C28   single    1.413  0.020  1.413
 877  C28  H281  single    0.970  0.020  1.090
 877  C28  H282  single    0.970  0.020  1.090
 877  C28  H283  single    0.970  0.020  1.090
 877  N33  H331  single    0.860  0.020  1.020
 877  N33  H332  single    0.860  0.020  1.020
 877  C34  N1    triple    1.156  0.020  1.156
 877  O36  C37   single    1.435  0.020  1.435
 877  C37  C38   single    1.509  0.020  1.509
 877  C37  H371  single    0.970  0.020  1.090
 877  C37  H372  single    0.970  0.020  1.090
 877  C38  H381  single    0.970  0.020  1.090
 877  C38  H382  single    0.970  0.020  1.090
 877  C38  H383  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
 877  H1    C1   C6    119.23  3.000
 877  H1    C1   C2    121.11  3.000
 877  C6    C1   C2    119.66  3.000
 877  O27   C2   C3    116.04  3.000
 877  O27   C2   C1    124.21  3.000
 877  C3    C2   C1    119.75  3.000
 877  C9    C3   C4    120.77  3.000
 877  C9    C3   C2    119.79  3.000
 877  C4    C3   C2    119.44  3.000
 877  H4    C4   C5    120.17  3.000
 877  H4    C4   C3    117.96  3.000
 877  C5    C4   C3    121.87  3.000
 877  O22   C5   C6    117.89  3.000
 877  O22   C5   C4    124.60  3.000
 877  C6    C5   C4    117.51  3.000
 877  BR    C6   C5    119.09  3.000
 877  BR    C6   C1    119.14  3.000
 877  C5    C6   C1    121.77  3.000
 877  H92   C9   H91   106.03  3.000
 877  H92   C9   C10   107.03  3.000
 877  H91   C9   C10   110.22  3.000
 877  H92   C9   C3    109.77  3.000
 877  H91   C9   C3    111.28  3.000
 877  C10   C9   C3    112.23  3.000
 877  O15   C10  N13   125.11  3.000
 877  O15   C10  C9    122.76  3.000
 877  N13   C10  C9    112.10  3.000
 877  HN13  N13  C14   114.45  3.000
 877  HN13  N13  C10   115.47  3.000
 877  C14   N13  C10   129.85  3.000
 877  C20   C14  N16   124.22  3.000
 877  C20   C14  N13   117.41  3.000
 877  N16   C14  N13   118.37  3.000
 877  C17   N16  C14   117.44  3.000
 877  O36   C17  C18   116.01  3.000
 877  O36   C17  N16   119.79  3.000
 877  C18   C17  N16   124.20  3.000
 877  C34   C18  C19   121.25  3.000
 877  C34   C18  C17   120.55  3.000
 877  C19   C18  C17   118.19  3.000
 877  N33   C19  C20   121.26  3.000
 877  N33   C19  C18   121.72  3.000
 877  C20   C19  C18   117.02  3.000
 877  H20   C20  C19   120.06  3.000
 877  H20   C20  C14   121.01  3.000
 877  C19   C20  C14   118.92  3.000
 877  C23   O22  C5    118.53  3.000
 877  H233  C23  H232  108.76  3.000
 877  H233  C23  H231  108.84  3.000
 877  H232  C23  H231  108.94  3.000
 877  H233  C23  O22   106.33  3.000
 877  H232  C23  O22   111.92  3.000
 877  H231  C23  O22   111.95  3.000
 877  C28   O27  C2    118.70  3.000
 877  H283  C28  H282  108.83  3.000
 877  H283  C28  H281  108.71  3.000
 877  H282  C28  H281  108.86  3.000
 877  H283  C28  O27   106.54  3.000
 877  H282  C28  O27   111.87  3.000
 877  H281  C28  O27   111.92  3.000
 877  H332  N33  H331  116.87  3.000
 877  H332  N33  C19   122.37  3.000
 877  H331  N33  C19   120.60  3.000
 877  N1    C34  C18   180.00  3.000
 877  C37   O36  C17   118.81  3.000
 877  H372  C37  H371  107.53  3.000
 877  H372  C37  C38   111.13  3.000
 877  H371  C37  C38   111.30  3.000
 877  H372  C37  O36   109.37  3.000
 877  H371  C37  O36   110.03  3.000
 877  C38   C37  O36   107.48  3.000
 877  H383  C38  H382  107.88  3.000
 877  H383  C38  H381  107.82  3.000
 877  H382  C38  H381  108.65  3.000
 877  H383  C38  C37   109.01  3.000
 877  H382  C38  C37   111.65  3.000
 877  H381  C38  C37   111.68  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
 877  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 877  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 877  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 877  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 877  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 877  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 877  CONST_07  C18   C17  N16  C14     0.00   0.0  0
 877  CONST_08  C18   C19  C20  C14     0.00   0.0  0
 877  CONST_09  C19   C20  C14  N16     0.00   0.0  0
 877  CONST_10  C19   C18  C17  N16     0.00   0.0  0
 877  CONST_11  C20   C14  N16  C17     0.00   0.0  0
 877  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 877  CONST_13  C9    C3   C2   C1    180.00   0.0  0
 877  CONST_14  O22   C5   C6   C1    180.00   0.0  0
 877  CONST_15  BR    C6   C1   C2    180.00   0.0  0
 877  CONST_16  O22   C5   C4   C3    180.00   0.0  0
 877  CONST_17  O27   C2   C3   C4    180.00   0.0  0
 877  CONST_18  BR    C6   C5   C4    180.00   0.0  0
 877  CONST_19  C9    C3   C4   C5    180.00   0.0  0
 877  CONST_20  O27   C2   C1   C6    180.00   0.0  0
 877  CONST_21  C17   N16  C14  N13   180.00   0.0  0
 877  CONST_22  C19   C20  C14  N13   180.00   0.0  0
 877  CONST_23  O36   C17  N16  C14   180.00   0.0  0
 877  CONST_24  N33   C19  C20  C14   180.00   0.0  0
 877  CONST_25  C34   C18  C17  N16   180.00   0.0  0
 877  CONST_26  N33   C19  C18  C17   180.00   0.0  0
 877  CONST_27  O36   C17  C18  C19   180.00   0.0  0
 877  CONST_28  C34   C18  C19  C20   180.00   0.0  0
 877  CONST_29  H4    C4   C3   C2    180.00   0.0  0
 877  CONST_30  H1    C1   C2   C3    180.00   0.0  0
 877  CONST_31  H20   C20  C14  N16   180.00   0.0  0
 877  CONST_32  N16   C14  N13  C10     0.00   0.0  0
 877  CONST_33  C20   C14  N13  C10   180.00   0.0  0
 877  CONST_34  HN13  N13  C14  N16   180.00   0.0  0
 877  CONST_35  H331  N33  C19  C18   180.00   0.0  0
 877  CONST_36  H332  N33  C19  C18     0.00   0.0  0
 877  CONST_37  C14   N13  C10  C9    180.00   0.0  0
 877  CONST_38  O15   C10  N13  C14     0.00   0.0  0
 877  Var_01    C10   C9   C3   C2     68.36  30.0  2
 877  Var_02    N13   C10  C9   C3   -160.78  30.0  3
 877  Var_03    C38   C37  O36  C17   178.49  30.0  3
 877  Var_04    H281  C28  O27  C2    -61.80  30.0  3
 877  Var_05    H231  C23  O22  C5    -60.94  30.0  3
 877  Var_06    H381  C38  C37  O36   -62.34  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
 877  plan-1  C1    0.020
 877  plan-1  C2    0.020
 877  plan-1  C3    0.020
 877  plan-1  C4    0.020
 877  plan-1  C5    0.020
 877  plan-1  C6    0.020
 877  plan-1  C9    0.020
 877  plan-1  O22   0.020
 877  plan-1  O27   0.020
 877  plan-1  BR    0.020
 877  plan-1  H1    0.020
 877  plan-1  H4    0.020
 877  plan-2  N13   0.020
 877  plan-2  C14   0.020
 877  plan-2  N16   0.020
 877  plan-2  C17   0.020
 877  plan-2  C18   0.020
 877  plan-2  C19   0.020
 877  plan-2  C20   0.020
 877  plan-2  N33   0.020
 877  plan-2  C34   0.020
 877  plan-2  O36   0.020
 877  plan-2  N1    0.020
 877  plan-2  H20   0.020
 877  plan-3  C9    0.020
 877  plan-3  C10   0.020
 877  plan-3  N13   0.020
 877  plan-3  C14   0.020
 877  plan-3  O15   0.020
 877  plan-3  HN13  0.020
 877  plan-4  C19   0.020
 877  plan-4  N33   0.020
 877  plan-4  H331  0.020
 877  plan-4  H332  0.020

