# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:50:34 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: N-(3-methyl-1,2-thiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Nc2nccn3c(cnc23)c4c[nH]nc4)sn1
#
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
 NRM  NRM  N-(3-methyl-1,2-thiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine  ligand  32  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NRM
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
 NRM  C1    C  CR5   0  -0.167  -4.1446   0.2127   0.0691
 NRM  S1    S  S2    0   0.368   3.5560  -1.2185  -0.1985
 NRM  C2    C  CR16  0  -0.072  -1.5344  -1.4790  -0.1687
 NRM  N2    N  N     0  -0.447  -0.9145   1.9628   0.2048
 NRM  C3    C  CR16  0  -0.135  -0.2768  -1.9679  -0.2447
 NRM  N3    N  N     0  -0.532  -1.6764  -0.1207   0.0031
 NRM  N4    N  NR15  0  -0.419  -6.2822   0.0744  -0.3179
 NRM  C5    C  CR6   0   0.480   0.7010   0.0847  -0.0145
 NRM  N5    N  N     0  -0.259  -6.0225  -0.9780   0.4475
 NRM  C6    C  CR56  0   0.393  -0.5794   0.6986   0.0702
 NRM  N6    N  N     0  -0.573   5.1815  -0.8703  -0.1857
 NRM  C7    C  CR5   0   0.291  -2.7777   0.6847   0.1060
 NRM  N7    N  N     0  -0.472   0.8428  -1.1990  -0.1624
 NRM  C8    C  CR15  0  -0.100  -4.7303  -0.9101   0.6955
 NRM  C9    C  CR15  0  -0.245  -2.2638   1.9611   0.2300
 NRM  C10   C  CR15  0   0.003  -5.2024   0.8191  -0.5807
 NRM  C11   C  CR5   0   0.135   3.0883   0.4352  -0.0090
 NRM  C12   C  CR15  0  -0.391   4.2120   1.2133   0.0593
 NRM  C14   C  CR5   0   0.278   5.3795   0.4144  -0.0467
 NRM  HN1   H  HNH1  0   0.432   1.6530   1.8750   0.1662
 NRM  H2    H  HCR6  0   0.312  -2.4224  -2.0849  -0.2436
 NRM  H3    H  HCR6  0   0.282  -0.1248  -3.0295  -0.3794
 NRM  H8    H  HCR5  0   0.266  -4.2564  -1.6494   1.3236
 NRM  H9    H  HCR5  0   0.270  -2.8341   2.8705   0.3469
 NRM  H10   H  HCR5  0   0.295  -5.2463   1.7015  -1.1976
 NRM  H12   H  HCR5  0   0.275   4.2065   2.2878   0.1746
 NRM  H13   H  HCH3  0   0.251   6.9035   1.7378  -0.7611
 NRM  H13A  H  HCH3  0   0.253   6.9614   1.4357   0.9672
 NRM  H13B  H  HCH3  0   0.250   7.5038   0.1871  -0.1590
 NRM  HN4   H  HNR5  0   0.428  -7.2208   0.2354  -0.6478
 NRM  N1    N  NH1   0  -0.726   1.7986   0.8810   0.0601
 NRM  C13   C  CH3   0  -0.726   6.7652   0.9697   0.0006

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
 NRM  C8   C1    aromatic  1.413  0.020  1.413
 NRM  C7   C1    single    1.447  0.020  1.447
 NRM  C1   C10   aromatic  1.382  0.020  1.382
 NRM  C11  N1    single    1.366  0.020  1.366
 NRM  C5   N1    single    1.358  0.020  1.358
 NRM  N1   HN1   single    0.860  0.020  1.020
 NRM  N6   S1    aromatic  1.662  0.020  1.662
 NRM  S1   C11   aromatic  1.729  0.020  1.729
 NRM  C3   C2    aromatic  1.351  0.020  1.351
 NRM  C2   N3    aromatic  1.376  0.020  1.376
 NRM  C2   H2    single    0.930  0.020  1.080
 NRM  C6   N2    aromatic  1.315  0.020  1.315
 NRM  N2   C9    aromatic  1.350  0.020  1.350
 NRM  C3   N7    aromatic  1.361  0.020  1.361
 NRM  C3   H3    single    0.930  0.020  1.080
 NRM  N3   C6    aromatic  1.371  0.020  1.371
 NRM  N3   C7    aromatic  1.368  0.020  1.368
 NRM  N5   N4    aromatic  1.327  0.020  1.327
 NRM  N4   C10   aromatic  1.338  0.020  1.338
 NRM  N7   C5    aromatic  1.300  0.020  1.300
 NRM  C5   C6    aromatic  1.422  0.020  1.422
 NRM  C8   N5    aromatic  1.318  0.020  1.318
 NRM  N6   C14   aromatic  1.307  0.020  1.307
 NRM  C7   C9    aromatic  1.381  0.020  1.381
 NRM  C8   H8    single    0.930  0.020  1.080
 NRM  C9   H9    single    0.930  0.020  1.080
 NRM  C10  H10   single    0.930  0.020  1.080
 NRM  C11  C12   aromatic  1.369  0.020  1.369
 NRM  C14  C12   aromatic  1.419  0.020  1.419
 NRM  C12  H12   single    0.930  0.020  1.080
 NRM  C13  C14   single    1.494  0.020  1.494
 NRM  C13  H13   single    0.970  0.020  1.090
 NRM  C13  H13A  single    0.970  0.020  1.090
 NRM  C13  H13B  single    0.970  0.020  1.090
 NRM  N4   HN4   single    0.860  0.020  1.020

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
 NRM  C10   C1   C8    103.88  3.000
 NRM  C10   C1   C7    126.31  3.000
 NRM  C8    C1   C7    129.77  3.000
 NRM  C11   S1   N6     93.63  3.000
 NRM  H2    C2   N3    118.59  3.000
 NRM  H2    C2   C3    124.02  3.000
 NRM  N3    C2   C3    117.39  3.000
 NRM  C9    N2   C6    104.81  3.000
 NRM  H3    C3   N7    116.54  3.000
 NRM  H3    C3   C2    119.55  3.000
 NRM  N7    C3   C2    123.91  3.000
 NRM  C7    N3   C6    106.78  3.000
 NRM  C7    N3   C2    132.32  3.000
 NRM  C6    N3   C2    120.89  3.000
 NRM  HN4   N4   C10   126.76  3.000
 NRM  HN4   N4   N5    119.85  3.000
 NRM  C10   N4   N5    113.38  3.000
 NRM  N7    C5   C6    122.08  3.000
 NRM  C6    C5   N1    118.11  3.000
 NRM  N7    C5   N1    119.81  3.000
 NRM  C8    N5   N4    105.04  3.000
 NRM  C5    C6   N3    117.35  3.000
 NRM  C5    C6   N2    130.58  3.000
 NRM  N3    C6   N2    112.07  3.000
 NRM  C14   N6   S1    110.78  3.000
 NRM  C9    C7   N3    104.55  3.000
 NRM  C9    C7   C1    130.94  3.000
 NRM  N3    C7   C1    124.51  3.000
 NRM  C5    N7   C3    118.36  3.000
 NRM  H8    C8   N5    120.31  3.000
 NRM  H8    C8   C1    128.33  3.000
 NRM  N5    C8   C1    111.36  3.000
 NRM  H9    C9   C7    126.26  3.000
 NRM  H9    C9   N2    121.94  3.000
 NRM  C7    C9   N2    111.80  3.000
 NRM  H10   C10  N4    122.37  3.000
 NRM  H10   C10  C1    131.29  3.000
 NRM  N4    C10  C1    106.33  3.000
 NRM  C12   C11  S1    109.10  3.000
 NRM  C12   C11  N1    125.94  3.000
 NRM  S1    C11  N1    124.95  3.000
 NRM  H12   C12  C14   124.90  3.000
 NRM  H12   C12  C11   124.51  3.000
 NRM  C14   C12  C11   110.60  3.000
 NRM  C13   C14  C12   123.49  3.000
 NRM  C13   C14  N6    120.61  3.000
 NRM  C12   C14  N6    115.89  3.000
 NRM  HN1   N1   C11   117.54  3.000
 NRM  HN1   N1   C5    117.79  3.000
 NRM  C11   N1   C5    124.67  3.000
 NRM  H13B  C13  H13A  108.37  3.000
 NRM  H13B  C13  H13   108.55  3.000
 NRM  H13A  C13  H13   107.17  3.000
 NRM  H13B  C13  C14   110.96  3.000
 NRM  H13A  C13  C14   110.72  3.000
 NRM  H13   C13  C14   110.94  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
 NRM  CONST_01  N4   N5   C8   C1      0.00   0.0  0
 NRM  CONST_02  C2   N3   C7   C1      0.00   0.0  0
 NRM  CONST_03  C6   N3   C7   C1    180.00   0.0  0
 NRM  CONST_04  N2   C9   C7   C1    180.00   0.0  0
 NRM  CONST_05  N5   N4   C10  C1      0.00   0.0  0
 NRM  CONST_06  C12  C14  N6   S1      0.00   0.0  0
 NRM  CONST_07  C14  C12  C11  S1      0.00   0.0  0
 NRM  CONST_08  C5   N7   C3   C2      0.00   0.0  0
 NRM  CONST_09  N2   C6   N3   C2    180.00   0.0  0
 NRM  CONST_10  C5   C6   N3   C2      0.00   0.0  0
 NRM  CONST_11  C9   C7   N3   C2    180.00   0.0  0
 NRM  CONST_12  C7   N3   C6   N2      0.00   0.0  0
 NRM  CONST_13  N7   C5   C6   N2    180.00   0.0  0
 NRM  CONST_14  N3   C7   C9   N2      0.00   0.0  0
 NRM  CONST_15  C6   N3   C2   C3      0.00   0.0  0
 NRM  CONST_16  C7   N3   C2   C3    180.00   0.0  0
 NRM  CONST_17  C6   C5   N7   C3      0.00   0.0  0
 NRM  CONST_18  N7   C3   C2   N3      0.00   0.0  0
 NRM  CONST_19  C9   N2   C6   N3      0.00   0.0  0
 NRM  CONST_20  N7   C5   C6   N3      0.00   0.0  0
 NRM  CONST_23  C8   C1   C10  N4      0.00   0.0  0
 NRM  CONST_24  C7   C1   C10  N4    180.00   0.0  0
 NRM  CONST_25  C9   N2   C6   C5    180.00   0.0  0
 NRM  CONST_26  C7   N3   C6   C5    180.00   0.0  0
 NRM  CONST_27  C7   C1   C8   N5    180.00   0.0  0
 NRM  CONST_28  C10  C1   C8   N5      0.00   0.0  0
 NRM  CONST_29  C7   C9   N2   C6      0.00   0.0  0
 NRM  CONST_30  C9   C7   N3   C6      0.00   0.0  0
 NRM  CONST_31  C12  C11  S1   N6      0.00   0.0  0
 NRM  CONST_32  C11  C12  C14  N6      0.00   0.0  0
 NRM  CONST_34  C10  N4   N5   C8      0.00   0.0  0
 NRM  CONST_36  C14  N6   S1   C11     0.00   0.0  0
 NRM  CONST_37  N6   S1   C11  N1    180.00   0.0  0
 NRM  CONST_38  C14  C12  C11  N1    180.00   0.0  0
 NRM  CONST_39  C3   N7   C5   N1    180.00   0.0  0
 NRM  CONST_40  N2   C6   C5   N1      0.00   0.0  0
 NRM  CONST_41  N3   C6   C5   N1    180.00   0.0  0
 NRM  CONST_42  C13  C14  N6   S1    180.00   0.0  0
 NRM  CONST_43  C13  C14  C12  C11   180.00   0.0  0
 NRM  CONST_44  H9   C9   C7   C1      0.00   0.0  0
 NRM  CONST_45  HN4  N4   C10  C1    180.00   0.0  0
 NRM  CONST_46  H12  C12  C11  S1    180.00   0.0  0
 NRM  CONST_47  H3   C3   C2   N3    180.00   0.0  0
 NRM  CONST_48  H8   C8   N5   N4    180.00   0.0  0
 NRM  CONST_49  H10  C10  N4   N5    180.00   0.0  0
 NRM  CONST_50  H2   C2   N3   C6    180.00   0.0  0
 NRM  Var_01    C5   N1   C11  S1     -0.20  30.0  2
 NRM  Var_02    C11  N1   C5   C6   -179.85  30.0  2
 NRM  Var_03    H13  C13  C14  N6    124.49  30.0  2

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
 NRM  plan-1  S1   0.020
 NRM  plan-1  N6   0.020
 NRM  plan-1  C11  0.020
 NRM  plan-1  C12  0.020
 NRM  plan-1  C14  0.020
 NRM  plan-1  H12  0.020
 NRM  plan-1  N1   0.020
 NRM  plan-1  C13  0.020
 NRM  plan-2  C1   0.020
 NRM  plan-2  N4   0.020
 NRM  plan-2  N5   0.020
 NRM  plan-2  C7   0.020
 NRM  plan-2  C8   0.020
 NRM  plan-2  C10  0.020
 NRM  plan-2  H8   0.020
 NRM  plan-2  H10  0.020
 NRM  plan-2  HN4  0.020
 NRM  plan-3  C1   0.020
 NRM  plan-3  C2   0.020
 NRM  plan-3  N2   0.020
 NRM  plan-3  C3   0.020
 NRM  plan-3  N3   0.020
 NRM  plan-3  C5   0.020
 NRM  plan-3  C6   0.020
 NRM  plan-3  C7   0.020
 NRM  plan-3  N7   0.020
 NRM  plan-3  C9   0.020
 NRM  plan-3  H2   0.020
 NRM  plan-3  H3   0.020
 NRM  plan-3  H9   0.020
 NRM  plan-3  N1   0.020

