data_trandolapril_DFT _audit_creation_date 2015-09-06 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P212121' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 19.7695 _cell_length_b 15.0705 _cell_length_c 7.6706 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _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 C1 C 0.205405 0.665982 0.621763 0.03400 Uiso 1.00 C2 C 0.135941 0.705069 0.581082 0.03400 Uiso 1.00 O3 O 0.125865 0.768931 0.487556 0.03400 Uiso 1.00 O4 O 0.085976 0.660892 0.663371 0.03400 Uiso 1.00 C5 C 0.018231 0.693220 0.624859 0.03400 Uiso 1.00 C6 C -0.032978 0.644302 0.734315 0.03400 Uiso 1.00 C7 C 0.232548 0.707003 0.793109 0.03400 Uiso 1.00 C8 C 0.246242 0.806862 0.778632 0.03400 Uiso 1.00 C9 C 0.268610 0.852113 0.945072 0.03400 Uiso 1.00 C10 C 0.240255 0.831261 1.107515 0.03400 Uiso 1.00 C11 C 0.257622 0.878719 1.257253 0.03400 Uiso 1.00 C12 C 0.303495 0.948778 1.246499 0.03400 Uiso 1.00 C13 C 0.332324 0.970364 1.085863 0.03400 Uiso 1.00 C14 C 0.315515 0.921796 0.937162 0.03400 Uiso 1.00 C15 C 0.528267 0.524596 0.918957 0.03400 Uiso 1.00 C16 C 0.561803 0.599952 1.024843 0.03400 Uiso 1.00 C17 C 0.544590 0.692553 0.950621 0.03400 Uiso 1.00 C18 C 0.522531 0.549943 0.726175 0.03400 Uiso 1.00 C19 C 0.488841 0.479574 0.610412 0.03400 Uiso 1.00 C20 C 0.479443 0.634629 0.698723 0.03400 Uiso 1.00 C21 C 0.474758 0.692238 0.863475 0.03400 Uiso 1.00 C22 C 0.413568 0.506368 0.594612 0.03400 Uiso 1.00 N23 N 0.412810 0.602048 0.633328 0.03400 Uiso 1.00 C24 C 0.369882 0.662414 0.552718 0.03400 Uiso 1.00 C25 C 0.307743 0.625203 0.454715 0.03400 Uiso 1.00 C26 C 0.367539 0.453665 0.716914 0.03400 Uiso 1.00 O27 O 0.341937 0.498587 0.853217 0.03400 Uiso 1.00 N28 N 0.249394 0.682858 0.472599 0.03400 Uiso 1.00 O29 O 0.354300 0.375999 0.692742 0.03400 Uiso 1.00 O30 O 0.382307 0.741980 0.557272 0.03400 Uiso 1.00 C31 C 0.327499 0.619150 0.260734 0.03400 Uiso 1.00 H32 H 0.197616 0.594410 0.644380 0.04400 Uiso 1.00 H33 H 0.008943 0.683425 0.485901 0.04400 Uiso 1.00 H34 H 0.016976 0.764508 0.650266 0.04400 Uiso 1.00 H35 H -0.027793 0.572636 0.718973 0.04400 Uiso 1.00 H36 H -0.083581 0.662828 0.690474 0.04400 Uiso 1.00 H37 H -0.028456 0.660580 0.872358 0.04400 Uiso 1.00 H38 H 0.279407 0.672477 0.828862 0.04400 Uiso 1.00 H39 H 0.196224 0.691649 0.896547 0.04400 Uiso 1.00 H40 H 0.200049 0.839786 0.732388 0.04400 Uiso 1.00 H41 H 0.283961 0.817303 0.676611 0.04400 Uiso 1.00 H42 H 0.203743 0.777797 1.118507 0.04400 Uiso 1.00 H43 H 0.234968 0.860353 1.380626 0.04400 Uiso 1.00 H44 H 0.316112 0.986415 1.362455 0.04400 Uiso 1.00 H45 H 0.367209 1.025870 1.076067 0.04400 Uiso 1.00 H46 H 0.337302 0.939458 0.811834 0.04400 Uiso 1.00 H47 H 0.557685 0.463360 0.930748 0.04400 Uiso 1.00 H48 H 0.477858 0.509485 0.971355 0.04400 Uiso 1.00 H49 H 0.545643 0.595329 1.161423 0.04400 Uiso 1.00 H50 H 0.616765 0.591402 1.024316 0.04400 Uiso 1.00 H51 H 0.547759 0.742764 1.052743 0.04400 Uiso 1.00 H52 H 0.582123 0.711878 0.852702 0.04400 Uiso 1.00 H53 H 0.573620 0.563282 0.678047 0.04400 Uiso 1.00 H54 H 0.511001 0.481081 0.480432 0.04400 Uiso 1.00 H55 H 0.494451 0.411957 0.659745 0.04400 Uiso 1.00 H56 H 0.502506 0.674515 0.596144 0.04400 Uiso 1.00 H57 H 0.436653 0.665275 0.953482 0.04400 Uiso 1.00 H58 H 0.457531 0.758749 0.828324 0.04400 Uiso 1.00 H59 H 0.395625 0.491254 0.463313 0.04400 Uiso 1.00 H60 H 0.296346 0.557819 0.502654 0.04400 Uiso 1.00 H61 H 0.358246 0.559708 0.842697 0.04400 Uiso 1.00 H62 H 0.221214 0.679846 0.362105 0.04400 Uiso 1.00 H63 H 0.336571 0.685994 0.210569 0.04400 Uiso 1.00 H64 H 0.286396 0.588898 0.186187 0.04400 Uiso 1.00 H65 H 0.373083 0.579142 0.241260 0.04400 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 C1 C2 1.527 . S C1 C7 1.549 . S C1 N28 1.460 . S C1 H32 1.103 . S C2 O3 1.217 . S C2 O4 1.348 . S O4 C5 1.455 . S C5 C6 1.509 . S C5 H33 1.092 . S C5 H34 1.092 . S C6 H35 1.092 . S C6 H36 1.092 . S C6 H37 1.091 . S C7 C8 1.533 . S C7 H38 1.097 . S C7 H39 1.095 . S C8 C9 1.514 . S C8 H40 1.098 . S C8 H41 1.093 . S C9 C10 1.402 . S C9 C14 1.403 . S C10 C11 1.396 . S C10 H42 1.086 . S C11 C12 1.395 . S C11 H43 1.083 . S C12 C13 1.397 . S C12 H44 1.084 . S C13 C14 1.395 . S C13 H45 1.088 . S C14 H46 1.087 . S C15 C16 1.545 . S C15 C18 1.531 . S C15 H47 1.093 . S C15 H48 1.099 . S C16 C17 1.546 . S C16 H49 1.098 . S C16 H50 1.095 . S C17 C21 1.534 . S C17 H51 1.091 . S C17 H52 1.095 . S C18 C19 1.535 . S C18 C20 1.549 . S C18 H53 1.094 . S C19 C22 1.549 . S C19 H54 1.089 . S C19 H55 1.092 . S C20 C21 1.537 . S C20 N23 1.492 . S C20 H56 1.091 . S C21 H57 1.100 . S C21 H58 1.092 . S C22 N23 1.472 . S C22 C26 1.529 . S C22 H59 1.092 . S N23 C24 1.388 . S C24 C25 1.546 . S C24 O30 1.225 . S C25 N28 1.451 . S C25 C31 1.541 . S C25 H60 1.103 . S C26 O27 1.345 . S C26 O29 1.214 . S O27 H61 0.979 . S N28 H62 1.015 . S C31 H63 1.094 . S C31 H64 1.093 . S C31 H65 1.094 . S