# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 08:47:13 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O)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
 985  985  '(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid'  ligand  47  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_985
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
 985  C1    C  CR6   0   0.222  -0.2954   0.3066   1.0353
 985  N2    N  N     0  -0.462  -1.4548  -0.3397   1.0959
 985  C3    C  CR6   0   0.493  -2.5213   0.2740   1.5959
 985  C4    C  CR16  0  -0.161  -2.4084   1.6260   2.0087
 985  N5    N  N     0  -0.349  -1.2570   2.2534   1.9658
 985  C6    C  CR16  0  -0.169  -0.1882   1.6113   1.4992
 985  N1    N  NT    0  -0.483  -3.6650  -0.4443   1.7099
 985  C2    C  CH2   0  -0.353  -3.7848  -1.7068   1.0075
 985  C11   C  CH2   0  -0.274  -3.8327  -1.5771  -0.5160
 985  N3    N  NT    0  -0.407  -4.4918  -0.3727  -0.9737
 985  C5    C  CH2   0  -0.299  -5.7758  -0.0904  -0.3445
 985  C14   C  CH2   0  -0.413  -5.6360   0.8234   0.8717
 985  C7    C  CH2   0  -0.354  -4.9258   0.1853   2.0590
 985  C8    C  CH3   0  -0.518  -4.5427  -0.3416  -2.4182
 985  C10   C  CR16  0  -0.320   2.9985  -1.8684  -0.6171
 985  C16   C  CR16  0  -0.214   1.8410  -2.5234  -0.2377
 985  C12   C  CR16  0  -0.290   0.7719  -1.8166   0.2962
 985  C13   C  CR6   0   0.083   0.8493  -0.4345   0.4635
 985  C17   C  CR16  0  -0.403   2.0176   0.2159   0.0715
 985  C15   C  CR6   0   0.184   3.0982  -0.4820  -0.4666
 985  C18   C  C1    0  -0.211   4.2830   0.2774  -0.8513
 985  C19   C  C1    0  -0.422   5.4085  -0.2137  -1.3807
 985  C9    C  C     0   0.538   6.5266   0.6816  -1.7158
 985  O1    O  OH1   0  -0.603   7.5506   0.0095  -2.2336
 985  O2    O  O     0  -0.450   6.5389   1.8801  -1.5507
 985  H4    H  HCR6  0   0.270  -3.2576   2.1916   2.3703
 985  H6    H  HCR6  0   0.259   0.7475   2.1548   1.5047
 985  H2    H  HCH2  0   0.266  -2.9647  -2.3732   1.2767
 985  H2A   H  HCH2  0   0.250  -4.6985  -2.1760   1.3720
 985  H11   H  HCH2  0   0.233  -2.8135  -1.5672  -0.9082
 985  H11A  H  HCH2  0   0.200  -4.3136  -2.4919  -0.9045
 985  H5    H  HCH2  0   0.242  -6.4052   0.4270  -1.0709
 985  H5A   H  HCH2  0   0.208  -6.3218  -1.0086  -0.0773
 985  H14   H  HCH2  0   0.222  -5.1063   1.7269   0.5587
 985  H14A  H  HCH2  0   0.230  -6.6295   1.1386   1.2022
 985  H7    H  HCH2  0   0.258  -5.5594  -0.5901   2.4945
 985  H7A   H  HCH2  0   0.259  -4.7722   0.9170   2.8527
 985  H8    H  HCH3  0   0.190  -5.1712  -1.1318  -2.8579
 985  H8A   H  HCH3  0   0.231  -4.9232   0.6200  -2.7648
 985  H8B   H  HCH3  0   0.228  -3.5366  -0.4628  -2.8241
 985  H16   H  HCR6  0   0.266   1.7668  -3.5961  -0.3566
 985  H12   H  HCR6  0   0.268  -0.1284  -2.3386   0.5901
 985  H17   H  HCR6  0   0.257   2.1016   1.2913   0.1663
 985  H18   H  H     0   0.271   4.2234   1.3478  -0.6795
 985  H19   H  H     0   0.283   5.5406  -1.2703  -1.5774
 985  HO1   H  HOH1  0   0.481   8.2734   0.6199  -2.4412
 985  H10   H  HCR6  0   0.263   3.8202  -2.4374  -1.0325

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
 985  C13  C1    single    1.479  0.020  1.479
 985  C1   N2    aromatic  1.329  0.020  1.329
 985  C1   C6    aromatic  1.389  0.020  1.389
 985  N2   C3    aromatic  1.328  0.020  1.328
 985  C3   N1    single    1.355  0.020  1.355
 985  C3   C4    aromatic  1.418  0.020  1.418
 985  N5   C4    aromatic  1.312  0.020  1.312
 985  C4   H4    single    0.930  0.020  1.080
 985  C6   N5    aromatic  1.331  0.020  1.331
 985  C6   H6    single    0.930  0.020  1.080
 985  C2   N1    single    1.450  0.020  1.450
 985  N1   C7    single    1.452  0.020  1.452
 985  C11  C2    single    1.530  0.020  1.530
 985  C2   H2    single    0.970  0.020  1.090
 985  C2   H2A   single    0.970  0.020  1.090
 985  C11  N3    single    1.447  0.020  1.447
 985  C11  H11   single    0.970  0.020  1.090
 985  C11  H11A  single    0.970  0.020  1.090
 985  C8   N3    single    1.446  0.020  1.446
 985  N3   C5    single    1.458  0.020  1.458
 985  C5   C14   single    1.528  0.020  1.528
 985  C5   H5    single    0.970  0.020  1.090
 985  C5   H5A   single    0.970  0.020  1.090
 985  C7   C14   single    1.524  0.020  1.524
 985  C14  H14   single    0.970  0.020  1.090
 985  C14  H14A  single    0.970  0.020  1.090
 985  C7   H7    single    0.970  0.020  1.090
 985  C7   H7A   single    0.970  0.020  1.090
 985  C8   H8    single    0.970  0.020  1.090
 985  C8   H8A   single    0.970  0.020  1.090
 985  C8   H8B   single    0.970  0.020  1.090
 985  C10  C16   aromatic  1.383  0.020  1.383
 985  C10  C15   aromatic  1.398  0.020  1.398
 985  C10  H10   single    0.930  0.020  1.080
 985  C16  C12   aromatic  1.388  0.020  1.388
 985  C16  H16   single    0.930  0.020  1.080
 985  C12  C13   aromatic  1.394  0.020  1.394
 985  C12  H12   single    0.930  0.020  1.080
 985  C17  C13   aromatic  1.393  0.020  1.393
 985  C15  C17   aromatic  1.394  0.020  1.394
 985  C17  H17   single    0.930  0.020  1.080
 985  C18  C15   single    1.459  0.020  1.459
 985  C18  C19   double    1.337  0.020  1.337
 985  C18  H18   single    0.930  0.020  1.080
 985  C9   C19   single    1.471  0.020  1.471
 985  C19  H19   single    0.930  0.020  1.080
 985  O2   C9    double    1.210  0.020  1.210
 985  C9   O1    single    1.330  0.020  1.330
 985  O1   HO1   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
 985  C13   C1   C6   122.70  3.000
 985  C6    C1   N2   120.60  3.000
 985  C13   C1   N2   116.70  3.000
 985  C3    N2   C1   119.54  3.000
 985  N1    C3   C4   123.22  3.000
 985  C4    C3   N2   119.09  3.000
 985  N1    C3   N2   117.67  3.000
 985  H4    C4   N5   116.71  3.000
 985  H4    C4   C3   122.21  3.000
 985  N5    C4   C3   121.08  3.000
 985  C6    N5   C4   119.04  3.000
 985  H6    C6   N5   116.75  3.000
 985  H6    C6   C1   122.70  3.000
 985  N5    C6   C1   120.54  3.000
 985  C7    N1   C2   114.99  3.000
 985  C7    N1   C3   121.55  3.000
 985  C2    N1   C3   119.37  3.000
 985  H2A   C2   H2   106.55  3.000
 985  H2A   C2   C11  110.08  3.000
 985  H2    C2   C11  108.74  3.000
 985  H2A   C2   N1   106.39  3.000
 985  H2    C2   N1   110.51  3.000
 985  C11   C2   N1   114.28  3.000
 985  H11A  C11  H11  106.71  3.000
 985  H11A  C11  N3   112.32  3.000
 985  H11   C11  N3   107.69  3.000
 985  H11A  C11  C2   107.09  3.000
 985  H11   C11  C2   109.23  3.000
 985  N3    C11  C2   113.57  3.000
 985  C8    N3   C5   113.34  3.000
 985  C5    N3   C11  115.20  3.000
 985  C8    N3   C11  110.49  3.000
 985  H5A   C5   H5   105.72  3.000
 985  H5A   C5   C14  110.55  3.000
 985  H5    C5   C14  107.40  3.000
 985  H5A   C5   N3   112.34  3.000
 985  H5    C5   N3   108.21  3.000
 985  C14   C5   N3   112.26  3.000
 985  H14A  C14  H14  106.78  3.000
 985  H14A  C14  C7   107.98  3.000
 985  H14   C14  C7   110.09  3.000
 985  H14A  C14  C5   109.26  3.000
 985  H14   C14  C5   108.11  3.000
 985  C7    C14  C5   114.37  3.000
 985  H7A   C7   H7   105.54  3.000
 985  H7A   C7   C14  110.60  3.000
 985  H7    C7   C14  109.74  3.000
 985  H7A   C7   N1   110.11  3.000
 985  H7    C7   N1   106.97  3.000
 985  C14   C7   N1   113.52  3.000
 985  H8B   C8   H8A  107.53  3.000
 985  H8B   C8   H8   107.33  3.000
 985  H8A   C8   H8   107.86  3.000
 985  H8B   C8   N3   109.67  3.000
 985  H8A   C8   N3   110.41  3.000
 985  H8    C8   N3   113.80  3.000
 985  H10   C10  C15  120.56  3.000
 985  H10   C10  C16  119.45  3.000
 985  C15   C10  C16  119.98  3.000
 985  H16   C16  C12  119.63  3.000
 985  H16   C16  C10  119.79  3.000
 985  C12   C16  C10  120.59  3.000
 985  H12   C12  C13  119.48  3.000
 985  H12   C12  C16  119.99  3.000
 985  C13   C12  C16  120.53  3.000
 985  C17   C13  C12  118.39  3.000
 985  C17   C13  C1   121.60  3.000
 985  C12   C13  C1   120.01  3.000
 985  H17   C17  C15  118.08  3.000
 985  H17   C17  C13  120.27  3.000
 985  C15   C17  C13  121.65  3.000
 985  C18   C15  C17  118.07  3.000
 985  C18   C15  C10  123.07  3.000
 985  C17   C15  C10  118.86  3.000
 985  H18   C18  C19  118.09  3.000
 985  H18   C18  C15  115.27  3.000
 985  C19   C18  C15  126.64  3.000
 985  H19   C19  C9   117.38  3.000
 985  H19   C19  C18  122.20  3.000
 985  C9    C19  C18  120.42  3.000
 985  O2    C9   O1   123.09  3.000
 985  O1    C9   C19  111.49  3.000
 985  O2    C9   C19  125.42  3.000
 985  HO1   O1   C9   109.85  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
 985  CONST_01  C16  C12  C13  C1    180.00   0.0  0
 985  CONST_02  C15  C17  C13  C1    180.00   0.0  0
 985  CONST_03  C4   C3   N2   C1      0.00   0.0  0
 985  CONST_04  C4   N5   C6   C1      0.00   0.0  0
 985  CONST_05  C12  C13  C1   N2      0.00   0.0  0
 985  CONST_06  C17  C13  C1   N2    180.00   0.0  0
 985  CONST_07  N5   C6   C1   N2      0.00   0.0  0
 985  CONST_08  N5   C4   C3   N2      0.00   0.0  0
 985  CONST_09  C13  C1   N2   C3    180.00   0.0  0
 985  CONST_10  C6   C1   N2   C3      0.00   0.0  0
 985  CONST_11  C6   N5   C4   C3      0.00   0.0  0
 985  CONST_12  C13  C1   C6   N5    180.00   0.0  0
 985  CONST_13  C12  C13  C1   C6    180.00   0.0  0
 985  CONST_15  C13  C12  C16  C10     0.00   0.0  0
 985  CONST_16  C13  C17  C15  C10     0.00   0.0  0
 985  CONST_17  C17  C15  C10  C16     0.00   0.0  0
 985  CONST_18  C17  C13  C12  C16     0.00   0.0  0
 985  CONST_19  C15  C10  C16  C12     0.00   0.0  0
 985  CONST_20  C15  C17  C13  C12     0.00   0.0  0
 985  CONST_21  N1   C3   N2   C1    180.00   0.0  0
 985  CONST_22  N1   C3   C4   N5    180.00   0.0  0
 985  CONST_23  C18  C15  C10  C16   180.00   0.0  0
 985  CONST_24  C18  C15  C17  C13   180.00   0.0  0
 985  CONST_25  H12  C12  C13  C1      0.00   0.0  0
 985  CONST_26  H17  C17  C13  C1      0.00   0.0  0
 985  CONST_27  H6   C6   C1   N2    180.00   0.0  0
 985  CONST_28  H4   C4   C3   N2    180.00   0.0  0
 985  CONST_29  H10  C10  C16  C12   180.00   0.0  0
 985  CONST_30  H16  C16  C12  C13   180.00   0.0  0
 985  CONST_31  HO1  O1   C9   C19   180.00   0.0  0
 985  Var_01    C19  C18  C15  C10    -0.18  30.0  2
 985  Var_02    C9   C19  C18  C15  -179.84   0.0  2
 985  Var_03    O2   C9   C19  C18     0.25  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
 985  plan-1  C1   0.020
 985  plan-1  N2   0.020
 985  plan-1  C3   0.020
 985  plan-1  C4   0.020
 985  plan-1  N5   0.020
 985  plan-1  C6   0.020
 985  plan-1  N1   0.020
 985  plan-1  C13  0.020
 985  plan-1  H4   0.020
 985  plan-1  H6   0.020
 985  plan-2  C1   0.020
 985  plan-2  C10  0.020
 985  plan-2  C16  0.020
 985  plan-2  C12  0.020
 985  plan-2  C13  0.020
 985  plan-2  C17  0.020
 985  plan-2  C15  0.020
 985  plan-2  C18  0.020
 985  plan-2  H16  0.020
 985  plan-2  H12  0.020
 985  plan-2  H17  0.020
 985  plan-2  H10  0.020
 985  plan-3  C19  0.020
 985  plan-3  C9   0.020
 985  plan-3  O1   0.020
 985  plan-3  O2   0.020
 985  plan-3  HO1  0.020
 985  plan-4  C15  0.020
 985  plan-4  C18  0.020
 985  plan-4  C19  0.020
 985  plan-4  C9   0.020
 985  plan-4  H18  0.020
 985  plan-4  H19  0.020

