data_rilpivirine_DFT _audit_creation_date 2014-07-17 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 8.3905 _cell_length_b 13.8969 _cell_length_c 16.0396 _cell_angle_alpha 90.0000 _cell_angle_beta 90.9344 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy N1 N 0.71980 0.69920 0.10293 0.04650 Uiso 1.00 C2 C 0.64411 0.62871 0.06160 0.04650 Uiso 1.00 N3 N 0.50319 0.58882 0.08134 0.04650 Uiso 1.00 C4 C 0.44084 0.62231 0.15211 0.04650 Uiso 1.00 C5 C 0.50909 0.69263 0.20162 0.04650 Uiso 1.00 C6 C 0.65188 0.73284 0.17210 0.04650 Uiso 1.00 N7 N 0.72296 0.80773 0.21382 0.04650 Uiso 1.00 C8 C 0.85681 0.85934 0.18420 0.04310 Uiso 1.00 C9 C 1.00762 0.81531 0.18240 0.04310 Uiso 1.00 C10 C 1.13459 0.86728 0.14965 0.04310 Uiso 1.00 C13 C 0.83576 0.95569 0.15842 0.04310 Uiso 1.00 C14 C 1.03288 0.71519 0.21583 0.06010 Uiso 1.00 C15 C 0.67284 1.00095 0.15684 0.06010 Uiso 1.00 C16 C 1.25585 1.01179 0.08982 0.06010 Uiso 1.00 C17 C 1.27312 1.10707 0.07516 0.06010 Uiso 1.00 C18 C 1.41700 1.14348 0.04171 0.06010 Uiso 1.00 N19 N 1.53625 1.17166 0.01443 0.06010 Uiso 1.00 N20 N 0.71352 0.59049 -0.00853 0.06010 Uiso 1.00 C21 C 0.86405 0.60605 -0.04087 0.04310 Uiso 1.00 C22 C 0.97171 0.67883 -0.01470 0.04310 Uiso 1.00 C23 C 1.12310 0.68462 -0.04843 0.04310 Uiso 1.00 C24 C 1.17113 0.61973 -0.11038 0.04310 Uiso 1.00 C25 C 1.06280 0.54930 -0.13883 0.04310 Uiso 1.00 C26 C 0.91312 0.54300 -0.10452 0.04310 Uiso 1.00 C27 C 1.32708 0.62410 -0.14426 0.06010 Uiso 1.00 N28 N 1.45360 0.62626 -0.17296 0.06010 Uiso 1.00 C12 C 0.96633 1.00650 0.12900 0.04310 Uiso 1.00 C11 C 1.11680 0.96297 0.12296 0.04310 Uiso 1.00 H29 H 0.32937 0.59023 0.17112 0.06050 Uiso 1.00 H30 H 0.45607 0.71782 0.25859 0.06050 Uiso 1.00 H31 H 0.65262 0.84048 0.25644 0.06050 Uiso 1.00 H32 H 1.25092 0.83320 0.14660 0.06050 Uiso 1.00 H33 H 0.94849 1.07979 0.10731 0.06050 Uiso 1.00 H34 H 1.00579 0.66156 0.16774 0.07820 Uiso 1.00 H35 H 0.95347 0.70124 0.26776 0.07820 Uiso 1.00 H36 H 1.15608 0.70530 0.23710 0.07820 Uiso 1.00 H37 H 0.60504 0.98773 0.21326 0.07820 Uiso 1.00 H38 H 0.60301 0.97090 0.10489 0.07820 Uiso 1.00 H39 H 0.68071 1.07843 0.14700 0.07820 Uiso 1.00 H40 H 1.35440 0.96417 0.07554 0.07820 Uiso 1.00 H41 H 1.18116 1.15982 0.08792 0.07820 Uiso 1.00 H42 H 0.64762 0.53568 -0.03397 0.06050 Uiso 1.00 H43 H 0.93765 0.72902 0.03312 0.05600 Uiso 1.00 H44 H 1.20642 0.73926 -0.02666 0.05600 Uiso 1.00 H45 H 1.09648 0.49927 -0.18732 0.05600 Uiso 1.00 H46 H 0.83296 0.48642 -0.12481 0.05600 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type N1 C2 1.337 . S N1 C6 1.340 . S C2 N3 1.348 . S C2 N20 1.381 . S N3 C4 1.341 . S C4 C5 1.378 . S C4 H29 1.084 . S C5 C6 1.411 . S C5 H30 1.081 . S C6 N7 1.369 . S N7 C8 1.421 . S N7 H31 1.018 . S C8 C9 1.406 . S C8 C13 1.412 . S C9 C10 1.397 . S C9 C14 1.505 . S C10 C11 1.404 . S C10 H32 1.087 . S C13 C15 1.505 . S C13 C12 1.392 . S C14 H34 1.094 . S C14 H35 1.092 . S C14 H36 1.092 . S C15 H37 1.092 . S C15 H38 1.094 . S C15 H39 1.090 . S C16 C17 1.353 . S C16 C11 1.457 . S C16 H40 1.086 . S C17 C18 1.422 . S C17 H41 1.086 . S C18 N19 1.166 . S N20 C21 1.390 . S N20 H42 1.022 . S C21 C22 1.415 . S C21 C26 1.412 . S C22 C23 1.391 . S C22 H43 1.079 . S C23 C24 1.406 . S C23 H44 1.086 . S C24 C25 1.407 . S C24 C27 1.426 . S C25 C26 1.382 . S C25 H45 1.084 . S C26 H46 1.081 . S C27 N28 1.164 . S C12 C11 1.405 . S C12 H33 1.086 . S