data_folic_acid_DFT _audit_creation_date 2014-07-03 _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 7.2758 _cell_length_b 8.6322 _cell_length_c 32.4172 _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 N1 N 0.03633 -0.29283 0.35389 0.02210 Uiso 1.00 C2 C -0.01884 -0.20089 0.38432 0.02210 Uiso 1.00 N3 N -0.04380 -0.04261 0.37868 0.02210 Uiso 1.00 C4 C -0.00704 0.03063 0.34241 0.02210 Uiso 1.00 C5 C 0.07044 -0.06555 0.31031 0.02210 Uiso 1.00 C6 C 0.08416 -0.22672 0.31805 0.02210 Uiso 1.00 N7 N 0.15095 -0.32133 0.28771 0.02210 Uiso 1.00 C8 C 0.20469 -0.25407 0.25319 0.02210 Uiso 1.00 C9 C 0.19995 -0.09116 0.24693 0.02210 Uiso 1.00 N10 N 0.13035 0.00108 0.27545 0.02210 Uiso 1.00 N11 N -0.05545 -0.25898 0.42131 0.02210 Uiso 1.00 O12 O -0.03817 0.17434 0.33781 0.02210 Uiso 1.00 C13 C 0.27572 -0.01844 0.20824 0.01410 Uiso 1.00 N14 N 0.33437 0.13945 0.21639 0.01410 Uiso 1.00 C15 C 0.39719 0.23368 0.18541 0.01550 Uiso 1.00 C16 C 0.42896 0.39328 0.19254 0.01550 Uiso 1.00 C17 C 0.49786 0.48726 0.16143 0.01550 Uiso 1.00 C18 C 0.53600 0.42666 0.12200 0.01550 Uiso 1.00 C19 C 0.50526 0.26829 0.11529 0.01550 Uiso 1.00 C20 C 0.43732 0.17320 0.14599 0.01550 Uiso 1.00 H21 H 0.40589 0.44055 0.22318 0.02010 Uiso 1.00 H22 H 0.52704 0.60764 0.16878 0.02010 Uiso 1.00 H23 H 0.53520 0.22209 0.08496 0.02010 Uiso 1.00 H24 H 0.41122 0.05241 0.13946 0.02010 Uiso 1.00 C25 C 0.61052 0.51653 0.08686 0.02800 Uiso 1.00 O26 O 0.66262 0.45314 0.05455 0.02800 Uiso 1.00 N27 N 0.62365 0.67418 0.09113 0.02800 Uiso 1.00 C28 C 0.67488 0.76518 0.05519 0.02800 Uiso 1.00 C29 C 0.80132 0.90019 0.06491 0.02800 Uiso 1.00 O30 O 0.84898 0.93558 0.10276 0.02800 Uiso 1.00 O31 O 0.86872 0.97588 0.03648 0.02800 Uiso 1.00 C32 C 0.51175 0.81110 0.02738 0.02800 Uiso 1.00 C33 C 0.35524 0.89967 0.04874 0.02800 Uiso 1.00 C34 C 0.24787 0.79559 0.07722 0.02800 Uiso 1.00 O35 O 0.25851 0.83394 0.11678 0.02800 Uiso 1.00 O36 O 0.16130 0.68174 0.06515 0.02800 Uiso 1.00 H37 H -0.08770 0.02845 0.40244 0.02880 Uiso 1.00 H38 H 0.25438 -0.32893 0.22873 0.02880 Uiso 1.00 H39 H -0.07764 -0.19720 0.44793 0.02880 Uiso 1.00 H40 H -0.01593 -0.37035 0.42607 0.02880 Uiso 1.00 H41 H 0.17122 -0.02156 0.18371 0.01830 Uiso 1.00 H42 H 0.39317 -0.08670 0.19739 0.01830 Uiso 1.00 H43 H 0.27646 0.18867 0.24164 0.01830 Uiso 1.00 H44 H 0.55445 0.72617 0.11436 0.03640 Uiso 1.00 H45 H 0.76118 0.68816 0.03679 0.03640 Uiso 1.00 H46 H 0.45660 0.70400 0.01437 0.03640 Uiso 1.00 H47 H 0.56525 0.88016 0.00198 0.03640 Uiso 1.00 H48 H 0.40496 1.00159 0.06517 0.03640 Uiso 1.00 H49 H 0.25986 0.94057 0.02502 0.03640 Uiso 1.00 H50 H 0.79015 0.88848 0.12789 0.03640 Uiso 1.00 H51 H 0.17286 0.76627 0.13383 0.03640 Uiso 1.00 O52 O 0.24139 0.63170 0.82236 0.05910 Uiso 1.00 O53 O 0.88933 0.81537 0.50397 0.05910 Uiso 1.00 H54 H 0.33684 0.70832 0.81631 0.07680 Uiso 1.00 H55 H 0.28505 0.53222 0.81088 0.07680 Uiso 1.00 H56 H 0.88558 0.71567 0.51814 0.07680 Uiso 1.00 H57 H 0.77903 0.86910 0.51304 0.07680 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 1.328 . S N1 C6 1.340 . S C2 N3 1.390 . S C2 N11 1.327 . S N3 C4 1.361 . S N3 H37 1.035 . S C4 C5 1.446 . S C4 O12 1.270 . S C5 C6 1.417 . S C5 N10 1.341 . S C6 N7 1.368 . S N7 C8 1.320 . S C8 C9 1.421 . S C8 H38 1.085 . S C9 N10 1.321 . S C9 C13 1.507 . S N11 H39 1.027 . S N11 H40 1.015 . S C13 N14 1.452 . S C13 H41 1.101 . S C13 H42 1.096 . S N14 C15 1.371 . S N14 H43 1.014 . S C15 C16 1.416 . S C15 C20 1.411 . S C16 C17 1.388 . S C16 H21 1.087 . S C17 C18 1.409 . S C17 H22 1.087 . S C18 C19 1.402 . S C18 C25 1.481 . S C19 C20 1.382 . S C19 H23 1.083 . S C20 H24 1.081 . S C25 O26 1.241 . S C25 N27 1.371 . S N27 C28 1.454 . S N27 H44 1.011 . S C28 C29 1.518 . S C28 C32 1.542 . S C28 H45 1.092 . S C29 O30 1.311 . S C29 O31 1.232 . S O30 H50 1.006 . S C32 C33 1.537 . S C32 H46 1.092 . S C32 H47 1.088 . S C33 C34 1.506 . S C33 H48 1.090 . S C33 H49 1.094 . S C34 O35 1.327 . S C34 O36 1.231 . S O35 H51 1.017 . S O52 H54 0.979 . S O52 H55 0.988 . S O53 H56 0.976 . S O53 H57 0.972 . S