################################################################################ # # File:  # Date: 08-Dec-97 13:22:04 # # This file was created by software developed by the # Nucleic Acid Database Project # # H. M. Berman, W. K. Olson, D. L. Beveridge, J. D. Westbrook, A. Gelbin, # T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). # The Nucleic Acid Database: A Comprehensive Relational Database of # Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759. # # Questions or comments should be directed to: # # # ndbadmin@ndbserver.rutgers.edu # ################################################################################ data_ade # _chem_comp.id ade _chem_comp.name 'neutral adenine' _chem_comp.type base _chem_comp.parent ade _chem_comp.formula 'H4 C6 N5 ' _chem_comp.formula_weight 146.14 _chem_comp.number_atoms_all 15 _chem_comp.number_atoms_nh 11 _chem_comp.model_details 'Model constructed for neutral adenine with an N9-glycosidic linkage.' # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.charge _chem_comp_atom.model_cartn_x _chem_comp_atom.model_cartn_y _chem_comp_atom.model_cartn_z ade N1 N base 0 -0.0813 6.4028 -6.6515 ade C2 C base 0 0.6106 5.2685 -6.4775 ade N3 N base 0 1.4529 4.9384 -5.5032 ade C4 C base 0 1.5642 5.9407 -4.6128 ade C5 C base 0 0.9219 7.1641 -4.6570 ade C6 C base 0 0.0531 7.3906 -5.7388 ade N7 N base 0 1.2321 7.9242 -3.5380 ade C8 C base 0 2.0423 7.1549 -2.8519 ade N9 N base 0 2.2864 5.9390 -3.4433 ade N6 N base 0 -0.6397 8.5200 -5.9100 ade C1* C base 0 3.1349 4.8590 -2.9460 ade H2 H base 0 . . . ade H8 H base 0 . . . ade HA6 H base 0 . . . ade HB6 H base 0 . . . # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ade N1 C2 sing 1.3402 0.0098 ade C2 N3 doub 1.3296 0.0097 ade N3 C4 sing 1.3453 0.0065 ade C4 C5 doub 1.3822 0.0080 ade C5 C6 sing 1.4058 0.0101 ade C6 N1 doub 1.3516 0.0081 ade C5 N7 sing 1.3879 0.0085 ade N7 C8 doub 1.3111 0.0084 ade C8 N9 sing 1.3740 0.0101 ade N9 C4 sing 1.3744 0.0072 ade C6 N6 sing 1.3359 0.0088 ade N9 C1* sing 1.4606 0.0180 ade C2 H2 sing . . ade C8 H8 sing . . ade N6 HA6 sing . . ade N6 HB6 sing . . # 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 _chem_comp_angle.value_dist _chem_comp_angle.value_dist_esd ade C6 N1 C2 118.64 1.05 2.31 0.02 ade N1 C2 N3 129.23 0.87 2.41 0.01 ade C2 N3 C4 110.62 0.62 2.20 0.01 ade N3 C4 C5 126.85 0.71 2.44 0.01 ade C4 C5 C6 117.03 0.52 2.38 0.01 ade C5 C6 N1 117.58 0.81 2.36 0.01 ade C4 C5 N7 110.79 0.68 2.28 0.01 ade C5 N7 C8 103.80 0.54 2.12 0.01 ade N7 C8 N9 113.81 0.55 2.25 0.01 ade C8 N9 C4 105.76 0.50 2.19 0.01 ade N9 C4 C5 105.82 0.53 2.20 0.01 ade N3 C4 N9 127.32 0.84 2.44 0.01 ade C6 C5 N7 132.14 0.75 2.55 0.01 ade N1 C6 N6 118.67 0.80 2.31 0.01 ade C5 C6 N6 123.74 0.82 2.42 0.01 ade C8 N9 C1* 127.57 1.91 2.54 0.03 ade C4 N9 C1* 126.46 1.86 2.53 0.02 # 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 ade N1-C2-N3-C4 N1 C2 N3 C4 ade C2-N3-C4-C5 C2 N3 C4 C5 ade N3-C4-C5-C6 N3 C4 C5 C6 ade C4-C5-C6-N1 C4 C5 C6 N1 ade C5-C6-N1-C2 C5 C6 N1 C2 ade C6-N1-C2-N3 C6 N1 C2 N3 ade N9-C4-C5-N7 N9 C4 C5 N7 ade C4-C5-N7-C8 C4 C5 N7 C8 ade C5-N7-C8-N9 C5 N7 C8 N9 ade N7-C8-N9-C4 N7 C8 N9 C4 ade C8-N9-C4-C5 C8 N9 C4 C5 ade C2-N1-C6-N6 C2 N1 C6 N6 ade N7-C8-N9-C1* N7 C8 N9 C1* # loop_ _chem_comp_tor_value.comp_id _chem_comp_tor_value.tor_id _chem_comp_tor_value.angle _chem_comp_tor_value.angle_esd _chem_comp_tor_value.dist _chem_comp_tor_value.dist_esd ade N1-C2-N3-C4 0.06 1.36 2.66 0.01 ade C2-N3-C4-C5 359.77 1.33 2.65 0.01 ade N3-C4-C5-C6 0.39 1.82 2.83 0.01 ade C4-C5-C6-N1 359.63 1.92 2.66 0.01 ade C5-C6-N1-C2 0.24 1.66 2.65 0.01 ade C6-N1-C2-N3 359.91 1.51 2.83 0.01 ade N9-C4-C5-N7 0.07 0.90 2.25 0.01 ade C4-C5-N7-C8 359.97 0.74 2.19 0.01 ade C5-N7-C8-N9 359.97 0.80 2.20 0.01 ade N7-C8-N9-C4 0.07 0.99 2.28 0.01 ade C8-N9-C4-C5 359.92 0.96 2.12 0.01 ade C2-N1-C6-N6 180.22 1.78 3.53 0.02 ade N7-C8-N9-C1* 179.99 4.64 3.65 0.02 #