# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:14:18 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cnc(cn1)c2cc(N)nc3[nH]ccc23
#
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
 E4V  E4V  4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine  ligand  27  17  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E4V
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
 E4V  N12  N  NR15  0  -0.668   3.1908   1.7644   0.0848
 E4V  C13  C  CR15  0  -0.022   2.2575   2.7659   0.1866
 E4V  C15  C  CR56  0  -0.026   1.1687   0.8135   0.0127
 E4V  C02  C  CR6   0   0.434  -3.8199  -0.0181   0.0732
 E4V  C03  C  CR16  0  -0.167  -3.0000   1.0373  -0.3901
 E4V  C05  C  CR6   0   0.128  -1.1300  -0.2087  -0.0056
 E4V  C06  C  CR6   0   0.163   0.3342  -0.3179  -0.0541
 E4V  C07  C  CR16  0  -0.507   0.9539  -1.5509  -0.1670
 E4V  C08  C  CR6   0   0.444   2.3636  -1.6570  -0.1956
 E4V  C11  C  CR56  0   0.459   2.5571   0.5684  -0.0184
 E4V  C14  C  CR15  0  -0.467   1.0051   2.2295   0.1474
 E4V  C16  C  CR16  0  -0.108  -1.9427  -1.2324   0.4664
 E4V  N04  N  N     0  -0.365  -1.6975   0.9320  -0.4208
 E4V  N09  N  NH2   0  -0.844   2.9473  -2.8849  -0.3682
 E4V  N10  N  N     0  -0.487   3.1676  -0.6073  -0.1158
 E4V  N17  N  N     0  -0.415  -3.2637  -1.1462   0.5059
 E4V  H1   H  HNR5  0   0.405   4.1892   1.8922   0.0890
 E4V  H2   H  HCR5  0   0.278   2.5659   3.7946   0.2760
 E4V  H3   H  HCR6  0   0.272  -3.4426   1.9658  -0.7352
 E4V  H4   H  HCR6  0   0.256   0.3670  -2.4555  -0.2622
 E4V  H5   H  HCR5  0   0.242   0.0819   2.7806   0.1985
 E4V  H6   H  HCR6  0   0.266  -1.5145  -2.1535   0.8451
 E4V  H7   H  HNH2  0   0.396  -5.7155  -0.7145   0.3000
 E4V  H8   H  HNH2  0   0.404  -5.6133   0.8572  -0.3652
 E4V  H9   H  HNH2  0   0.386   2.4133  -3.6869  -0.0770
 E4V  H10  H  HNH2  0   0.378   3.9212  -2.9427  -0.1182
 E4V  N01  N  NH2   0  -0.833  -5.1602   0.1061   0.1259

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
 E4V  N01  C02  single    1.347  0.020  1.347
 E4V  C02  N17  aromatic  1.330  0.020  1.330
 E4V  C02  C03  aromatic  1.415  0.020  1.415
 E4V  N17  C16  aromatic  1.324  0.020  1.324
 E4V  C03  N04  aromatic  1.307  0.020  1.307
 E4V  C16  C05  aromatic  1.390  0.020  1.390
 E4V  N04  C05  aromatic  1.340  0.020  1.340
 E4V  C05  C06  single    1.469  0.020  1.469
 E4V  C07  C06  aromatic  1.385  0.020  1.385
 E4V  C07  C08  aromatic  1.414  0.020  1.414
 E4V  N09  C08  single    1.370  0.020  1.370
 E4V  C06  C15  aromatic  1.407  0.020  1.407
 E4V  C08  N10  aromatic  1.325  0.020  1.325
 E4V  C15  C11  aromatic  1.410  0.020  1.410
 E4V  C15  C14  aromatic  1.432  0.020  1.432
 E4V  N10  C11  aromatic  1.328  0.020  1.328
 E4V  C11  N12  aromatic  1.357  0.020  1.357
 E4V  C14  C13  aromatic  1.363  0.020  1.363
 E4V  N12  C13  aromatic  1.373  0.020  1.373
 E4V  N12  H1   single    0.860  0.020  1.020
 E4V  C13  H2   single    0.930  0.020  1.080
 E4V  C03  H3   single    0.930  0.020  1.080
 E4V  C07  H4   single    0.930  0.020  1.080
 E4V  C14  H5   single    0.930  0.020  1.080
 E4V  C16  H6   single    0.930  0.020  1.080
 E4V  N01  H7   single    0.890  0.020  1.040
 E4V  N01  H8   single    0.890  0.020  1.040
 E4V  N09  H9   single    0.890  0.020  1.040
 E4V  N09  H10  single    0.890  0.020  1.040

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
 E4V  H1   N12  C11  125.11  3.000
 E4V  H1   N12  C13  125.56  3.000
 E4V  C11  N12  C13  109.33  3.000
 E4V  H2   C13  C14  129.87  3.000
 E4V  H2   C13  N12  120.53  3.000
 E4V  C14  C13  N12  109.61  3.000
 E4V  C14  C15  C11  106.65  3.000
 E4V  C14  C15  C06  137.03  3.000
 E4V  C11  C15  C06  116.30  3.000
 E4V  N17  C02  N01  118.79  3.000
 E4V  N17  C02  C03  119.80  3.000
 E4V  N01  C02  C03  121.39  3.000
 E4V  H3   C03  N04  117.91  3.000
 E4V  H3   C03  C02  120.41  3.000
 E4V  N04  C03  C02  121.68  3.000
 E4V  N04  C05  C16  118.99  3.000
 E4V  N04  C05  C06  118.37  3.000
 E4V  C16  C05  C06  122.64  3.000
 E4V  C07  C06  C05  121.00  3.000
 E4V  C07  C06  C15  117.02  3.000
 E4V  C05  C06  C15  121.98  3.000
 E4V  H4   C07  C08  118.43  3.000
 E4V  H4   C07  C06  120.57  3.000
 E4V  C08  C07  C06  120.98  3.000
 E4V  N10  C08  N09  117.33  3.000
 E4V  N10  C08  C07  122.98  3.000
 E4V  N09  C08  C07  119.63  3.000
 E4V  N10  C11  C15  127.44  3.000
 E4V  N10  C11  N12  124.81  3.000
 E4V  C15  C11  N12  107.75  3.000
 E4V  H5   C14  C15  127.50  3.000
 E4V  H5   C14  C13  125.82  3.000
 E4V  C15  C14  C13  106.67  3.000
 E4V  H6   C16  N17  116.03  3.000
 E4V  H6   C16  C05  120.90  3.000
 E4V  N17  C16  C05  123.06  3.000
 E4V  C05  N04  C03  118.90  3.000
 E4V  H10  N09  H9   113.29  3.000
 E4V  H10  N09  C08  115.59  3.000
 E4V  H9   N09  C08  116.84  3.000
 E4V  C11  N10  C08  115.27  3.000
 E4V  C16  N17  C02  117.56  3.000
 E4V  H8   N01  H7   116.43  3.000
 E4V  H8   N01  C02  119.89  3.000
 E4V  H7   N01  C02  118.74  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
 E4V  CONST_01  C06  C15  C11  N12  180.00  0.0  0
 E4V  CONST_02  C14  C15  C11  N12    0.00  0.0  0
 E4V  CONST_03  C08  N10  C11  N12  180.00  0.0  0
 E4V  CONST_04  C15  C14  C13  N12    0.00  0.0  0
 E4V  CONST_05  C06  C15  C14  C13  180.00  0.0  0
 E4V  CONST_06  C11  C15  C14  C13    0.00  0.0  0
 E4V  CONST_07  C15  C11  N12  C13    0.00  0.0  0
 E4V  CONST_08  N10  C11  N12  C13  180.00  0.0  0
 E4V  CONST_11  C08  C07  C06  C15    0.00  0.0  0
 E4V  CONST_12  C08  N10  C11  C15    0.00  0.0  0
 E4V  CONST_13  C05  C16  N17  C02    0.00  0.0  0
 E4V  CONST_14  C05  N04  C03  C02    0.00  0.0  0
 E4V  CONST_15  C16  N17  C02  C03    0.00  0.0  0
 E4V  CONST_16  C16  C05  N04  C03    0.00  0.0  0
 E4V  CONST_17  C06  C05  N04  C03  180.00  0.0  0
 E4V  CONST_18  C08  C07  C06  C05  180.00  0.0  0
 E4V  CONST_19  C11  C15  C06  C05  180.00  0.0  0
 E4V  CONST_20  C14  C15  C06  C05    0.00  0.0  0
 E4V  CONST_21  N17  C16  C05  C06  180.00  0.0  0
 E4V  CONST_22  N10  C08  C07  C06    0.00  0.0  0
 E4V  CONST_23  N10  C11  C15  C06    0.00  0.0  0
 E4V  CONST_26  C11  C15  C06  C07    0.00  0.0  0
 E4V  CONST_27  C14  C15  C06  C07  180.00  0.0  0
 E4V  CONST_28  C11  N10  C08  C07    0.00  0.0  0
 E4V  CONST_29  C14  C13  N12  C11    0.00  0.0  0
 E4V  CONST_30  N10  C11  C15  C14  180.00  0.0  0
 E4V  CONST_31  N17  C02  C03  N04    0.00  0.0  0
 E4V  CONST_32  N17  C16  C05  N04    0.00  0.0  0
 E4V  CONST_33  N09  C08  C07  C06  180.00  0.0  0
 E4V  CONST_34  N09  C08  N10  C11  180.00  0.0  0
 E4V  CONST_35  N01  C02  N17  C16  180.00  0.0  0
 E4V  CONST_36  N04  C03  C02  N01  180.00  0.0  0
 E4V  CONST_37  H5   C14  C13  N12  180.00  0.0  0
 E4V  CONST_38  H4   C07  C06  C15  180.00  0.0  0
 E4V  CONST_39  H1   N12  C11  C15  180.00  0.0  0
 E4V  CONST_40  H2   C13  C14  C15  180.00  0.0  0
 E4V  CONST_41  H6   C16  N17  C02  180.00  0.0  0
 E4V  CONST_42  H3   C03  N04  C05  180.00  0.0  0
 E4V  CONST_43  H7   N01  C02  C03  180.00  0.0  0
 E4V  CONST_44  H8   N01  C02  C03    0.00  0.0  0

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
 E4V  plan-1  C02  0.020
 E4V  plan-1  C03  0.020
 E4V  plan-1  C05  0.020
 E4V  plan-1  C06  0.020
 E4V  plan-1  C16  0.020
 E4V  plan-1  N04  0.020
 E4V  plan-1  N17  0.020
 E4V  plan-1  H3   0.020
 E4V  plan-1  H6   0.020
 E4V  plan-1  N01  0.020
 E4V  plan-2  N12  0.020
 E4V  plan-2  C13  0.020
 E4V  plan-2  C15  0.020
 E4V  plan-2  C05  0.020
 E4V  plan-2  C06  0.020
 E4V  plan-2  C07  0.020
 E4V  plan-2  C08  0.020
 E4V  plan-2  C11  0.020
 E4V  plan-2  C14  0.020
 E4V  plan-2  N09  0.020
 E4V  plan-2  N10  0.020
 E4V  plan-2  H1   0.020
 E4V  plan-2  H2   0.020
 E4V  plan-2  H4   0.020
 E4V  plan-2  H5   0.020
 E4V  plan-3  C08  0.020
 E4V  plan-3  N09  0.020
 E4V  plan-3  H9   0.020
 E4V  plan-3  H10  0.020
 E4V  plan-4  C02  0.020
 E4V  plan-4  H7   0.020
 E4V  plan-4  H8   0.020
 E4V  plan-4  N01  0.020

