# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 19:49:58 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
#
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
 Z62  Z62  '[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone'  ligand  33  21  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Z62
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
 Z62  N1    N  N      0  -0.477   3.0604  -1.1024   0.3760
 Z62  C2    C  CR5    0   0.587   1.8462  -1.6869   0.2851
 Z62  N3    N  NH2    0  -0.821   1.7769  -2.9989   0.0793
 Z62  C4    C  CR5    0  -0.469   0.7325  -0.8359   0.4215
 Z62  C5    C  C      0   0.366  -0.6194  -1.2166   0.2714
 Z62  C6    C  CR6    0  -0.022  -1.6842  -0.1743   0.4288
 Z62  C7    C  CR16   0  -0.310  -2.6942  -0.1220  -0.5238
 Z62  C8    C  CR6    0   0.272  -3.7009   0.8183  -0.3860
 Z62  C9    C  CR16   0  -0.270  -3.7523   1.6905   0.6926
 Z62  C10   C  CR16   0  -0.234  -2.7589   1.6087   1.6524
 Z62  C11   C  CR16   0  -0.266  -1.7279   0.6878   1.5213
 Z62  O12   O  O      0  -0.478  -0.9670  -2.3690  -0.0154
 Z62  S13   S  S2     0   0.161   1.3254   0.8070   0.6601
 Z62  C14   C  CR5    0   0.368   2.9501   0.1880   0.5723
 Z62  N15   N  NH1    0  -0.633   3.9939   0.9950   0.7173
 Z62  C16   C  CH2    0  -0.365   5.3670   0.5354   0.5890
 Z62  C17   C  C1     0  -0.169   5.8117   0.4651  -0.8412
 Z62  C18   C  C2     0  -0.521   6.8316   1.1587  -1.3299
 Z62  N19   N  N      1   0.330  -4.7442   0.8839  -1.4016
 Z62  O20   O  O      0  -0.375  -4.6986   0.0940  -2.3143
 Z62  O21   O  O     -1  -0.374  -5.6025   1.7247  -1.2792
 Z62  HN3   H  HNH2   0   0.404   2.6182  -3.5194  -0.1000
 Z62  HN3A  H  HNH2   0   0.414   0.8829  -3.4287  -0.0906
 Z62  H7    H  HCR6   0   0.300  -2.6802  -0.8009  -1.3646
 Z62  H9    H  HCR6   0   0.303  -4.5465   2.4151   0.7951
 Z62  H10   H  HCR6   0   0.284  -2.7900   2.2644   2.5112
 Z62  H11   H  HCR6   0   0.287  -0.9728   0.6283   2.2948
 Z62  HN15  H  HNH1   0   0.418   3.8405   1.9896   0.7629
 Z62  H16   H  HCH2   0   0.277   5.9941   1.2247   1.1530
 Z62  H16A  H  HCH2   0   0.268   5.4453  -0.4434   1.0635
 Z62  H17   H  H      0   0.256   5.2489  -0.2031  -1.4857
 Z62  H18   H  H      0   0.241   7.4102   1.8331  -0.7092
 Z62  H18A  H  H      0   0.246   7.1290   1.0751  -2.3668

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
 Z62  N1   C2    aromatic  1.351  0.020  1.351
 Z62  N1   C14   aromatic  1.310  0.020  1.310
 Z62  C2   N3    single    1.330  0.020  1.330
 Z62  C2   C4    aromatic  1.408  0.020  1.408
 Z62  N3   HN3   single    0.860  0.020  1.020
 Z62  N3   HN3A  single    0.860  0.020  1.020
 Z62  C4   C5    single    1.412  0.020  1.412
 Z62  C4   S13   aromatic  1.763  0.020  1.763
 Z62  C5   C6    single    1.498  0.020  1.498
 Z62  C5   O12   double    1.237  0.020  1.237
 Z62  C6   C7    aromatic  1.389  0.020  1.389
 Z62  C6   C11   aromatic  1.392  0.020  1.392
 Z62  C7   C8    aromatic  1.384  0.020  1.384
 Z62  C7   H7    single    0.930  0.020  1.080
 Z62  C8   C9    aromatic  1.388  0.020  1.388
 Z62  C8   N19   single    1.457  0.020  1.457
 Z62  C9   C10   aromatic  1.384  0.020  1.384
 Z62  C9   H9    single    0.930  0.020  1.080
 Z62  C10  C11   aromatic  1.389  0.020  1.389
 Z62  C10  H10   single    0.930  0.020  1.080
 Z62  C11  H11   single    0.930  0.020  1.080
 Z62  S13  C14   aromatic  1.741  0.020  1.741
 Z62  C14  N15   single    1.327  0.020  1.327
 Z62  N15  C16   single    1.454  0.020  1.454
 Z62  N15  HN15  single    0.860  0.020  1.020
 Z62  C16  C17   single    1.499  0.020  1.499
 Z62  C16  H16   single    0.970  0.020  1.090
 Z62  C16  H16A  single    0.970  0.020  1.090
 Z62  C17  C18   double    1.327  0.020  1.327
 Z62  C17  H17   single    0.930  0.020  1.080
 Z62  C18  H18   single    0.930  0.020  1.080
 Z62  C18  H18A  single    0.930  0.020  1.080
 Z62  N19  O20   double    1.208  0.020  1.208
 Z62  N19  O21   single    1.208  0.020  1.208

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
 Z62  C14   N1   C2   111.14  3.000
 Z62  C4    C2   N3   124.75  3.000
 Z62  C4    C2   N1   116.29  3.000
 Z62  N3    C2   N1   118.96  3.000
 Z62  HN3A  N3   HN3  119.48  3.000
 Z62  HN3A  N3   C2   119.59  3.000
 Z62  HN3   N3   C2   119.65  3.000
 Z62  S13   C4   C5   125.98  3.000
 Z62  S13   C4   C2   108.08  3.000
 Z62  C5    C4   C2   125.72  3.000
 Z62  O12   C5   C6   118.21  3.000
 Z62  O12   C5   C4   122.99  3.000
 Z62  C6    C5   C4   118.78  3.000
 Z62  C11   C6   C7   119.46  3.000
 Z62  C11   C6   C5   122.37  3.000
 Z62  C7    C6   C5   118.08  3.000
 Z62  H7    C7   C8   120.90  3.000
 Z62  H7    C7   C6   120.02  3.000
 Z62  C8    C7   C6   119.07  3.000
 Z62  N19   C8   C9   119.12  3.000
 Z62  N19   C8   C7   118.80  3.000
 Z62  C9    C8   C7   122.08  3.000
 Z62  H9    C9   C10  120.12  3.000
 Z62  H9    C9   C8   121.50  3.000
 Z62  C10   C9   C8   118.38  3.000
 Z62  H10   C10  C11  119.91  3.000
 Z62  H10   C10  C9   119.64  3.000
 Z62  C11   C10  C9   120.44  3.000
 Z62  H11   C11  C10  119.13  3.000
 Z62  H11   C11  C6   120.31  3.000
 Z62  C10   C11  C6   120.53  3.000
 Z62  C14   S13  C4    88.60  3.000
 Z62  N15   C14  S13  120.81  3.000
 Z62  N15   C14  N1   123.30  3.000
 Z62  S13   C14  N1   115.88  3.000
 Z62  HN15  N15  C16  117.38  3.000
 Z62  HN15  N15  C14  119.04  3.000
 Z62  C16   N15  C14  122.75  3.000
 Z62  H16A  C16  H16  107.53  3.000
 Z62  H16A  C16  C17  110.59  3.000
 Z62  H16   C16  C17  110.66  3.000
 Z62  H16A  C16  N15  108.25  3.000
 Z62  H16   C16  N15  107.34  3.000
 Z62  C17   C16  N15  112.29  3.000
 Z62  H17   C17  C18  120.11  3.000
 Z62  H17   C17  C16  116.19  3.000
 Z62  C18   C17  C16  123.70  3.000
 Z62  H18A  C18  H18  116.75  3.000
 Z62  H18A  C18  C17  121.59  3.000
 Z62  H18   C18  C17  121.65  3.000
 Z62  O21   N19  O20  123.96  3.000
 Z62  O21   N19  C8   118.00  3.000
 Z62  O20   N19  C8   118.04  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
 Z62  CONST_01  S13   C4   C2   N1      0.00   0.0  0
 Z62  CONST_02  C4    S13  C14  N1      0.00   0.0  0
 Z62  CONST_03  S13   C14  N1   C2      0.00   0.0  0
 Z62  CONST_04  C14   S13  C4   C2      0.00   0.0  0
 Z62  CONST_05  C14   N1   C2   C4      0.00   0.0  0
 Z62  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 Z62  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 Z62  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 Z62  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 Z62  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 Z62  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 Z62  CONST_12  C5    C4   C2   N1    180.00   0.0  0
 Z62  CONST_13  N15   C14  N1   C2    180.00   0.0  0
 Z62  CONST_14  C14   N1   C2   N3    180.00   0.0  0
 Z62  CONST_15  S13   C4   C2   N3    180.00   0.0  0
 Z62  CONST_16  N15   C14  S13  C4    180.00   0.0  0
 Z62  CONST_17  C14   S13  C4   C5    180.00   0.0  0
 Z62  CONST_18  C8    C7   C6   C5    180.00   0.0  0
 Z62  CONST_19  C10   C11  C6   C5    180.00   0.0  0
 Z62  CONST_20  N19   C8   C7   C6    180.00   0.0  0
 Z62  CONST_21  N19   C8   C9   C10   180.00   0.0  0
 Z62  CONST_22  H10   C10  C11  C6    180.00   0.0  0
 Z62  CONST_23  H11   C11  C6   C7    180.00   0.0  0
 Z62  CONST_24  H9    C9   C8   C7    180.00   0.0  0
 Z62  CONST_25  H7    C7   C8   C9    180.00   0.0  0
 Z62  CONST_26  C16   N15  C14  N1      0.00   0.0  0
 Z62  CONST_27  O20   N19  C8   C7      0.00   0.0  0
 Z62  CONST_28  O21   N19  C8   C7    180.00   0.0  0
 Z62  CONST_29  O20   N19  C8   C9    180.00   0.0  0
 Z62  CONST_30  O21   N19  C8   C9      0.00   0.0  0
 Z62  CONST_31  C16   N15  C14  S13   180.00   0.0  0
 Z62  CONST_32  HN3   N3   C2   N1      0.00   0.0  0
 Z62  CONST_33  HN3A  N3   C2   N1    180.00   0.0  0
 Z62  CONST_34  HN15  N15  C14  N1    180.00   0.0  0
 Z62  Var_01    C6    C5   C4   C2   -178.98  30.0  2
 Z62  Var_02    C7    C6   C5   C4    133.45  30.0  2
 Z62  Var_03    C17   C16  N15  C14    82.27  30.0  3
 Z62  Var_04    C18   C17  C16  N15   119.84  30.0  3
 Z62  Var_05    H18   C18  C17  C16    -0.28   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
 Z62  plan-1  N1    0.020
 Z62  plan-1  C2    0.020
 Z62  plan-1  N3    0.020
 Z62  plan-1  C4    0.020
 Z62  plan-1  C5    0.020
 Z62  plan-1  S13   0.020
 Z62  plan-1  C14   0.020
 Z62  plan-1  N15   0.020
 Z62  plan-2  C16   0.020
 Z62  plan-2  C17   0.020
 Z62  plan-2  C18   0.020
 Z62  plan-2  H17   0.020
 Z62  plan-2  H18   0.020
 Z62  plan-2  H18A  0.020
 Z62  plan-3  C5    0.020
 Z62  plan-3  C6    0.020
 Z62  plan-3  C7    0.020
 Z62  plan-3  C8    0.020
 Z62  plan-3  C9    0.020
 Z62  plan-3  C10   0.020
 Z62  plan-3  C11   0.020
 Z62  plan-3  N19   0.020
 Z62  plan-3  H7    0.020
 Z62  plan-3  H9    0.020
 Z62  plan-3  H10   0.020
 Z62  plan-3  H11   0.020
 Z62  plan-4  C2    0.020
 Z62  plan-4  N3    0.020
 Z62  plan-4  HN3   0.020
 Z62  plan-4  HN3A  0.020
 Z62  plan-5  C14   0.020
 Z62  plan-5  N15   0.020
 Z62  plan-5  C16   0.020
 Z62  plan-5  HN15  0.020
 Z62  plan-6  C8    0.020
 Z62  plan-6  N19   0.020
 Z62  plan-6  O20   0.020
 Z62  plan-6  O21   0.020
 Z62  plan-7  C4    0.020
 Z62  plan-7  C5    0.020
 Z62  plan-7  C6    0.020
 Z62  plan-7  O12   0.020

