# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:16:58 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCC=C)sc1C(=O)c2cccnc2
#
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
 X35  X35  '[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone'  ligand  30  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X35
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
 X35  N1    N  N     0  -0.478   2.0642  -1.1113   0.3561
 X35  C2    C  CR5   0   0.588   0.8423  -1.6234   0.0880
 X35  N3    N  NH2   0  -0.822   0.7324  -2.9227  -0.1704
 X35  C4    C  CR5   0  -0.468  -0.2302  -0.7123   0.0953
 X35  C5    C  C     0   0.358  -1.5774  -1.0116  -0.2121
 X35  C6    C  CR6   0  -0.124  -2.5916   0.0826  -0.1317
 X35  C7    C  CR16  0  -0.074  -3.4953   0.2482  -1.1793
 X35  N8    N  N     0  -0.400  -4.4484   1.1682  -1.1889
 X35  C9    C  CR16  0  -0.061  -4.5604   1.9596  -0.1267
 X35  C10   C  CR16  0  -0.315  -3.7308   1.8675   0.9798
 X35  C11   C  CR16  0  -0.183  -2.7254   0.9136   0.9751
 X35  O12   O  O     0  -0.478  -1.9509  -2.1370  -0.5674
 X35  S13   S  S2    0   0.159   0.4146   0.8900   0.4477
 X35  C14   C  CR5   0   0.366   1.9992   0.1796   0.5658
 X35  N15   N  NH1   0  -0.633   3.0560   0.9241   0.8696
 X35  C16   C  CH2   0  -0.366   4.4076   0.3915   0.9107
 X35  C17   C  C1    0  -0.168   5.0322   0.3232  -0.4505
 X35  C18   C  C2    0  -0.521   6.1391   0.9724  -0.7869
 X35  HN3   H  HNH2  0   0.403   1.5426  -3.5155  -0.1254
 X35  HN3A  H  HNH2  0   0.414  -0.1680  -3.3196  -0.3795
 X35  H7    H  HCR6  0   0.268  -3.4300  -0.3882  -2.0552
 X35  H9    H  HCR6  0   0.271  -5.3525   2.6991  -0.1545
 X35  H10   H  HCR6  0   0.278  -3.8754   2.5232   1.8271
 X35  H11   H  HCR6  0   0.283  -2.0767   0.8051   1.8356
 X35  HN15  H  HNH1  0   0.417   2.9506   1.9247   0.9192
 X35  H16   H  HCH2  0   0.277   4.9901   1.0347   1.5694
 X35  H16A  H  HCH2  0   0.268   4.3707  -0.5985   1.3667
 X35  H17   H  H     0   0.256   4.5249  -0.3019  -1.1788
 X35  H18   H  H     0   0.245   6.5621   0.8936  -1.7797
 X35  H18A  H  H     0   0.241   6.6644   1.6064  -0.0821

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
 X35  N1   C2    aromatic  1.352  0.020  1.352
 X35  N1   C14   aromatic  1.309  0.020  1.309
 X35  C2   N3    single    1.329  0.020  1.329
 X35  C2   C4    aromatic  1.407  0.020  1.407
 X35  C4   C5    single    1.414  0.020  1.414
 X35  C4   S13   aromatic  1.763  0.020  1.763
 X35  C5   C6    single    1.494  0.020  1.494
 X35  C5   O12   double    1.238  0.020  1.238
 X35  C6   C7    aromatic  1.393  0.020  1.393
 X35  C6   C11   aromatic  1.390  0.020  1.390
 X35  C7   N8    aromatic  1.325  0.020  1.325
 X35  N8   C9    aromatic  1.329  0.020  1.329
 X35  C9   C10   aromatic  1.386  0.020  1.386
 X35  C10  C11   aromatic  1.386  0.020  1.386
 X35  S13  C14   aromatic  1.741  0.020  1.741
 X35  C14  N15   single    1.328  0.020  1.328
 X35  N15  C16   single    1.453  0.020  1.453
 X35  C16  C17   single    1.499  0.020  1.499
 X35  C17  C18   double    1.327  0.020  1.327
 X35  N3   HN3   single    0.860  0.020  1.020
 X35  N3   HN3A  single    0.860  0.020  1.020
 X35  C7   H7    single    0.930  0.020  1.080
 X35  C9   H9    single    0.930  0.020  1.080
 X35  C10  H10   single    0.930  0.020  1.080
 X35  C11  H11   single    0.930  0.020  1.080
 X35  N15  HN15  single    0.860  0.020  1.020
 X35  C16  H16   single    0.970  0.020  1.090
 X35  C16  H16A  single    0.970  0.020  1.090
 X35  C17  H17   single    0.930  0.020  1.080
 X35  C18  H18   single    0.930  0.020  1.080
 X35  C18  H18A  single    0.930  0.020  1.080

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
 X35  C14   N1   C2   111.12  3.000
 X35  C4    C2   N3   124.81  3.000
 X35  C4    C2   N1   116.27  3.000
 X35  N3    C2   N1   118.92  3.000
 X35  HN3A  N3   HN3  119.88  3.000
 X35  HN3A  N3   C2   120.00  3.000
 X35  HN3   N3   C2   120.09  3.000
 X35  S13   C4   C5   125.76  3.000
 X35  S13   C4   C2   108.11  3.000
 X35  C5    C4   C2   126.02  3.000
 X35  O12   C5   C6   118.46  3.000
 X35  O12   C5   C4   122.84  3.000
 X35  C6    C5   C4   118.69  3.000
 X35  C11   C6   C7   117.71  3.000
 X35  C11   C6   C5   123.08  3.000
 X35  C7    C6   C5   119.13  3.000
 X35  H7    C7   N8   116.42  3.000
 X35  H7    C7   C6   119.89  3.000
 X35  N8    C7   C6   123.68  3.000
 X35  C9    N8   C7   117.93  3.000
 X35  H9    C9   C10  120.21  3.000
 X35  H9    C9   N8   116.57  3.000
 X35  C10   C9   N8   123.22  3.000
 X35  H10   C10  C11  121.14  3.000
 X35  H10   C10  C9   120.35  3.000
 X35  C11   C10  C9   118.51  3.000
 X35  H11   C11  C10  120.05  3.000
 X35  H11   C11  C6   120.99  3.000
 X35  C10   C11  C6   118.93  3.000
 X35  C14   S13  C4    88.60  3.000
 X35  N15   C14  S13  120.74  3.000
 X35  N15   C14  N1   123.36  3.000
 X35  S13   C14  N1   115.90  3.000
 X35  HN15  N15  C16  117.38  3.000
 X35  HN15  N15  C14  119.01  3.000
 X35  C16   N15  C14  122.76  3.000
 X35  H16A  C16  H16  107.53  3.000
 X35  H16A  C16  C17  110.63  3.000
 X35  H16   C16  C17  110.67  3.000
 X35  H16A  C16  N15  108.24  3.000
 X35  H16   C16  N15  107.33  3.000
 X35  C17   C16  N15  112.24  3.000
 X35  H17   C17  C18  120.11  3.000
 X35  H17   C17  C16  116.14  3.000
 X35  C18   C17  C16  123.75  3.000
 X35  H18A  C18  H18  116.72  3.000
 X35  H18A  C18  C17  121.73  3.000
 X35  H18   C18  C17  121.55  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
 X35  CONST_01  S13   C4   C2   N1     0.00   0.0  0
 X35  CONST_02  C4    S13  C14  N1     0.00   0.0  0
 X35  CONST_03  S13   C14  N1   C2     0.00   0.0  0
 X35  CONST_04  C14   S13  C4   C2     0.00   0.0  0
 X35  CONST_05  C14   N1   C2   C4     0.00   0.0  0
 X35  CONST_06  C9    N8   C7   C6     0.00   0.0  0
 X35  CONST_07  C9    C10  C11  C6     0.00   0.0  0
 X35  CONST_08  C10   C11  C6   C7     0.00   0.0  0
 X35  CONST_09  C10   C9   N8   C7     0.00   0.0  0
 X35  CONST_10  C11   C6   C7   N8     0.00   0.0  0
 X35  CONST_11  C11   C10  C9   N8     0.00   0.0  0
 X35  CONST_12  C5    C4   C2   N1   180.00   0.0  0
 X35  CONST_13  N15   C14  N1   C2   180.00   0.0  0
 X35  CONST_14  C14   N1   C2   N3   180.00   0.0  0
 X35  CONST_15  S13   C4   C2   N3   180.00   0.0  0
 X35  CONST_16  N15   C14  S13  C4   180.00   0.0  0
 X35  CONST_17  C14   S13  C4   C5   180.00   0.0  0
 X35  CONST_18  N8    C7   C6   C5   180.00   0.0  0
 X35  CONST_19  C10   C11  C6   C5   180.00   0.0  0
 X35  CONST_20  H10   C10  C11  C6   180.00   0.0  0
 X35  CONST_21  H11   C11  C6   C7   180.00   0.0  0
 X35  CONST_22  H9    C9   N8   C7   180.00   0.0  0
 X35  CONST_23  H7    C7   N8   C9   180.00   0.0  0
 X35  CONST_24  C16   N15  C14  N1     0.00   0.0  0
 X35  CONST_25  C16   N15  C14  S13  180.00   0.0  0
 X35  CONST_26  HN3   N3   C2   N1     0.00   0.0  0
 X35  CONST_27  HN3A  N3   C2   N1   180.00   0.0  0
 X35  CONST_28  HN15  N15  C14  N1   180.00   0.0  0
 X35  Var_01    C6    C5   C4   C2   179.05  30.0  2
 X35  Var_02    C7    C6   C5   C4   133.00  30.0  2
 X35  Var_03    C17   C16  N15  C14   82.14  30.0  3
 X35  Var_04    C18   C17  C16  N15  119.51  30.0  3
 X35  Var_05    H18   C18  C17  C16  179.69   0.0  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
 X35  plan-1  N1    0.020
 X35  plan-1  C2    0.020
 X35  plan-1  N3    0.020
 X35  plan-1  C4    0.020
 X35  plan-1  C5    0.020
 X35  plan-1  S13   0.020
 X35  plan-1  C14   0.020
 X35  plan-1  N15   0.020
 X35  plan-2  C5    0.020
 X35  plan-2  C6    0.020
 X35  plan-2  C7    0.020
 X35  plan-2  N8    0.020
 X35  plan-2  C9    0.020
 X35  plan-2  C10   0.020
 X35  plan-2  C11   0.020
 X35  plan-2  H7    0.020
 X35  plan-2  H9    0.020
 X35  plan-2  H10   0.020
 X35  plan-2  H11   0.020
 X35  plan-3  C2    0.020
 X35  plan-3  N3    0.020
 X35  plan-3  HN3   0.020
 X35  plan-3  HN3A  0.020
 X35  plan-4  C14   0.020
 X35  plan-4  N15   0.020
 X35  plan-4  C16   0.020
 X35  plan-4  HN15  0.020
 X35  plan-5  C4    0.020
 X35  plan-5  C5    0.020
 X35  plan-5  C6    0.020
 X35  plan-5  O12   0.020
 X35  plan-6  C16   0.020
 X35  plan-6  C17   0.020
 X35  plan-6  C18   0.020
 X35  plan-6  H17   0.020
 X35  plan-6  H18   0.020
 X35  plan-6  H18A  0.020

