N3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.26Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | O4 | doub | 1.22Å | 1.26Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C1' | sing | 1.47Å | 1.47Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C1' | C2' | sing | 1.55Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| O4' | C4' | sing | 1.44Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | C3' | sing | 1.54Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| O5' | H5' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.44Å | |
| C2' | C3' | sing | 1.55Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | H1 | sing | 0.97Å | 0.95Å | |
| C3' | N7 | sing | 1.47Å | 1.47Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| N7 | C13 | sing | 1.47Å | 1.48Å | |
| N7 | C8 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | O13 | sing | 1.34Å | 1.26Å | |
| C11 | O12 | doub | 1.21Å | 1.24Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 119.4° | 119.5° |
| O2 | C2 | N1 | 119.5° | 119.5° |
| N3 | C2 | N1 | 121.1° | 121.0° |
| C2 | N3 | C4 | 120.8° | 120.2° |
| C2 | N3 | HN3 | 119.6° | 119.9° |
| C2 | N1 | C6 | 120.3° | 120.6° |
| C2 | N1 | C1' | 118.6° | 119.7° |
| C4 | N3 | HN3 | 119.6° | 119.9° |
| N3 | C4 | O4 | 119.8° | 120.3° |
| N3 | C4 | C5 | 119.1° | 119.4° |
| O4 | C4 | C5 | 121.1° | 120.3° |
| C4 | C5 | C6 | 118.7° | 119.1° |
| C4 | C5 | H5 | 120.7° | 120.5° |
| C6 | C5 | H5 | 120.6° | 120.4° |
| C5 | C6 | N1 | 120.0° | 119.7° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| N1 | C6 | H6 | 120.0° | 120.2° |
| C6 | N1 | C1' | 121.1° | 119.7° |
| N1 | C1' | O4' | 112.5° | 110.6° |
| N1 | C1' | C2' | 112.1° | 110.7° |
| N1 | C1' | H1' | 104.9° | 110.6° |
| O4' | C1' | C2' | 107.5° | 103.5° |
| O4' | C1' | H1' | 109.8° | 110.6° |
| C1' | O4' | C4' | 111.0° | 107.0° |
| C2' | C1' | H1' | 110.2° | 110.6° |
| C1' | C2' | O2' | 111.3° | 111.0° |
| C1' | C2' | C3' | 106.0° | 102.1° |
| C1' | C2' | H2' | 110.5° | 110.9° |
| O4' | C4' | C5' | 110.8° | 109.9° |
| O4' | C4' | C3' | 108.3° | 107.4° |
| O4' | C4' | H4' | 109.7° | 109.9° |
| C5' | C4' | C3' | 110.2° | 109.8° |
| C5' | C4' | H4' | 107.7° | 109.9° |
| C4' | C5' | O5' | 109.5° | 109.5° |
| C4' | C5' | H5'1 | 109.5° | 109.4° |
| C4' | C5' | H5'2 | 109.4° | 109.5° |
| C3' | C4' | H4' | 110.2° | 109.9° |
| C4' | C3' | C2' | 104.8° | 104.0° |
| C4' | C3' | N7 | 112.6° | 110.8° |
| C4' | C3' | H3' | 109.3° | 110.5° |
| O5' | C5' | H5'1 | 109.4° | 109.5° |
| O5' | C5' | H5'2 | 109.5° | 109.5° |
| C5' | O5' | H5' | 109.5° | 106.8° |
| H5'1 | C5' | H5'2 | 109.5° | 109.5° |
| O2' | C2' | C3' | 109.0° | 111.0° |
| O2' | C2' | H2' | 107.5° | 110.8° |
| C2' | O2' | H1 | 109.5° | 106.8° |
| C3' | C2' | H2' | 112.6° | 110.8° |
| C2' | C3' | N7 | 105.2° | 110.5° |
| C2' | C3' | H3' | 116.2° | 110.5° |
| N7 | C3' | H3' | 108.8° | 110.5° |
| C3' | N7 | C13 | 114.4° | 106.6° |
| C3' | N7 | C8 | 117.0° | 106.7° |
| C13 | N7 | C8 | 128.4° | 107.3° |
| N7 | C13 | C12 | 110.4° | 109.8° |
| N7 | C13 | H131 | 108.9° | 109.5° |
| N7 | C13 | H132 | 109.2° | 109.5° |
| N7 | C8 | C9 | 113.3° | 109.8° |
| N7 | C8 | H81 | 107.4° | 109.4° |
| N7 | C8 | H82 | 108.2° | 109.4° |
| C12 | C13 | H131 | 109.0° | 109.4° |
| C12 | C13 | H132 | 109.1° | 109.4° |
| C13 | C12 | C10 | 109.6° | 109.2° |
| C13 | C12 | H121 | 109.4° | 109.5° |
| C13 | C12 | H122 | 109.4° | 109.5° |
| H131 | C13 | H132 | 110.2° | 109.3° |
| C9 | C8 | H81 | 107.4° | 109.4° |
| C9 | C8 | H82 | 108.2° | 109.4° |
| C8 | C9 | C10 | 116.4° | 109.2° |
| C8 | C9 | H91 | 105.6° | 109.5° |
| C8 | C9 | H92 | 107.2° | 109.5° |
| H81 | C8 | H82 | 112.5° | 109.4° |
| C10 | C9 | H91 | 105.6° | 109.5° |
| C10 | C9 | H92 | 107.2° | 109.5° |
| C9 | C10 | C12 | 112.8° | 108.9° |
| C9 | C10 | C11 | 108.9° | 109.6° |
| C9 | C10 | H10 | 109.6° | 109.6° |
| H91 | C9 | H92 | 115.1° | 109.6° |
| C12 | C10 | C11 | 114.9° | 109.5° |
| C12 | C10 | H10 | 102.9° | 109.6° |
| C10 | C12 | H121 | 109.4° | 109.5° |
| C10 | C12 | H122 | 109.4° | 109.5° |
| C11 | C10 | H10 | 107.3° | 109.6° |
| C10 | C11 | O13 | 123.4° | 120.0° |
| C10 | C11 | O12 | 112.3° | 120.0° |
| H121 | C12 | H122 | 109.6° | 109.6° |
| O13 | C11 | O12 | 124.3° | 120.0° |
| C11 | O13 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 179.3° | 179.5° |
| O2 | C2 | N3 | C4 | 179.3° | 180.0° |
| O2 | C2 | N3 | HN3 | 0.7° | 0.3° |
| O2 | C2 | N1 | C6 | 179.7° | 180.0° |
| O2 | C2 | N1 | C1' | 0.2° | 0.3° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 179.8° | 179.7° |
| C2 | N3 | C4 | C5 | 0.4° | 0.2° |
| N3 | C2 | N1 | C6 | 0.4° | 0.5° |
| N3 | C2 | N1 | C1' | 179.5° | 179.7° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| N1 | C2 | N3 | HN3 | 180.0° | 179.8° |
| C2 | N1 | C6 | C5 | 0.3° | 0.2° |
| C2 | N1 | C6 | C1' | 179.9° | 179.8° |
| C2 | N1 | C6 | H6 | 179.7° | 179.8° |
| C2 | N1 | C1' | O4' | 166.1° | 157.6° |
| C2 | N1 | C1' | C2' | 72.7° | 88.3° |
| C2 | N1 | C1' | H1' | 46.8° | 34.7° |
| N3 | C4 | O4 | C5 | 179.3° | 179.9° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | C5 | H5 | 179.5° | 180.0° |
| HN3 | N3 | C4 | O4 | 0.2° | 0.1° |
| HN3 | N3 | C4 | C5 | 179.5° | 180.0° |
| O4 | C4 | C5 | C6 | 179.8° | 179.9° |
| O4 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C1' | 179.6° | 180.0° |
| H5 | C5 | C6 | N1 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C6 | N1 | C1' | O4' | 14.1° | 22.7° |
| C6 | N1 | C1' | C2' | 107.2° | 91.5° |
| C6 | N1 | C1' | H1' | 133.3° | 145.6° |
| H6 | C6 | N1 | C1' | 0.4° | 0.0° |
| N1 | C1' | O4' | C2' | 123.8° | 118.6° |
| N1 | C1' | O4' | H1' | 116.4° | 122.9° |
| N1 | C1' | C2' | H1' | 116.4° | 122.9° |
| N1 | C1' | O4' | C4' | 130.2° | 158.7° |
| N1 | C1' | C2' | O2' | 19.8° | 37.3° |
| N1 | C1' | C2' | C3' | 138.1° | 155.7° |
| N1 | C1' | C2' | H2' | 99.6° | 86.3° |
| O4' | C1' | C2' | H1' | 119.6° | 118.5° |
| C1' | O4' | C4' | C5' | 117.1° | 146.0° |
| C1' | O4' | C4' | C3' | 3.9° | 26.5° |
| C1' | O4' | C4' | H4' | 124.2° | 93.0° |
| O4' | C1' | C2' | O2' | 104.3° | 81.2° |
| O4' | C1' | C2' | C3' | 14.1° | 37.1° |
| O4' | C1' | C2' | H2' | 136.4° | 155.2° |
| C2' | C1' | O4' | C4' | 6.4° | 40.1° |
| C1' | C2' | C3' | C4' | 15.8° | 21.0° |
| C1' | C2' | O2' | C3' | 116.5° | 112.8° |
| C1' | C2' | O2' | H2' | 121.1° | 123.7° |
| C1' | C2' | C3' | H2' | 120.9° | 118.1° |
| C1' | C2' | O2' | H1 | 25.9° | 61.4° |
| C1' | C2' | C3' | N7 | 103.1° | 97.9° |
| C1' | C2' | C3' | H3' | 136.5° | 139.6° |
| H1' | C1' | O4' | C4' | 113.4° | 78.4° |
| H1' | C1' | C2' | O2' | 136.1° | 160.3° |
| H1' | C1' | C2' | C3' | 105.5° | 81.4° |
| H1' | C1' | C2' | H2' | 16.8° | 36.7° |
| O4' | C4' | C5' | C3' | 119.8° | 118.0° |
| O4' | C4' | C5' | H4' | 119.9° | 121.0° |
| O4' | C4' | C3' | H4' | 120.0° | 119.5° |
| O4' | C4' | C5' | O5' | 18.5° | 66.7° |
| O4' | C4' | C5' | H5'1 | 101.5° | 53.3° |
| O4' | C4' | C5' | H5'2 | 138.5° | 173.2° |
| O4' | C4' | C3' | C2' | 12.5° | 1.9° |
| O4' | C4' | C3' | N7 | 101.3° | 120.6° |
| O4' | C4' | C3' | H3' | 137.6° | 116.6° |
| C5' | C4' | C3' | H4' | 118.7° | 121.0° |
| C4' | C5' | O5' | H5'1 | 120.0° | 119.9° |
| C4' | C5' | O5' | H5'2 | 120.0° | 120.0° |
| C4' | C5' | H5'1 | H5'2 | 120.0° | 120.0° |
| C4' | C5' | O5' | H5' | 115.3° | 180.0° |
| C5' | C4' | C3' | C2' | 108.8° | 121.4° |
| C5' | C4' | C3' | N7 | 137.4° | 119.9° |
| C5' | C4' | C3' | H3' | 16.3° | 2.9° |
| C3' | C4' | C5' | O5' | 138.3° | 175.3° |
| C3' | C4' | C5' | H5'1 | 18.3° | 64.7° |
| C3' | C4' | C5' | H5'2 | 101.7° | 55.2° |
| C4' | C3' | C2' | O2' | 104.0° | 97.3° |
| C4' | C3' | C2' | N7 | 118.9° | 118.9° |
| C4' | C3' | C2' | H3' | 120.6° | 118.6° |
| C4' | C3' | C2' | H2' | 136.8° | 139.1° |
| C4' | C3' | N7 | H3' | 121.3° | 122.8° |
| C4' | C3' | N7 | C13 | 147.0° | 65.2° |
| C4' | C3' | N7 | C8 | 37.0° | 179.6° |
| H4' | C4' | C5' | O5' | 101.4° | 54.3° |
| H4' | C4' | C5' | H5'1 | 138.6° | 174.3° |
| H4' | C4' | C5' | H5'2 | 18.6° | 65.7° |
| H4' | C4' | C3' | C2' | 132.5° | 117.6° |
| H4' | C4' | C3' | N7 | 18.6° | 1.1° |
| H4' | C4' | C3' | H3' | 102.4° | 123.9° |
| O5' | C5' | H5'1 | H5'2 | 120.0° | 120.1° |
| H5'1 | C5' | O5' | H5' | 124.7° | 60.1° |
| H5'2 | C5' | O5' | H5' | 4.7° | 60.0° |
| O2' | C2' | C3' | H2' | 119.2° | 123.6° |
| O2' | C2' | C3' | N7 | 137.1° | 143.8° |
| O2' | C2' | C3' | H3' | 16.6° | 21.3° |
| C3' | C2' | O2' | H1 | 142.4° | 174.2° |
| C2' | C3' | N7 | H3' | 125.2° | 122.5° |
| C2' | C3' | N7 | C13 | 99.5° | 179.9° |
| C2' | C3' | N7 | C8 | 76.5° | 65.7° |
| H2' | C2' | O2' | H1 | 95.2° | 62.2° |
| H2' | C2' | C3' | N7 | 17.8° | 20.3° |
| H2' | C2' | C3' | H3' | 102.6° | 102.3° |
| C3' | N7 | C13 | C8 | 175.5° | 114.0° |
| C3' | N7 | C13 | C12 | 166.9° | 179.7° |
| C3' | N7 | C13 | H131 | 73.4° | 59.6° |
| C3' | N7 | C13 | H132 | 47.0° | 60.2° |
| C3' | N7 | C8 | C9 | 169.6° | 179.7° |
| C3' | N7 | C8 | H81 | 72.1° | 60.3° |
| C3' | N7 | C8 | H82 | 49.6° | 59.6° |
| H3' | C3' | N7 | C13 | 25.7° | 57.6° |
| H3' | C3' | N7 | C8 | 158.3° | 56.9° |
| N7 | C13 | C12 | H131 | 119.6° | 120.1° |
| N7 | C13 | C12 | H132 | 120.0° | 120.1° |
| N7 | C13 | H131 | H132 | 119.7° | 119.9° |
| C13 | N7 | C8 | C9 | 15.1° | 65.7° |
| C13 | N7 | C8 | H81 | 103.3° | 174.3° |
| C13 | N7 | C8 | H82 | 135.1° | 54.4° |
| N7 | C13 | C12 | C10 | 46.3° | 61.4° |
| N7 | C13 | C12 | H121 | 166.2° | 178.7° |
| N7 | C13 | C12 | H122 | 73.7° | 58.5° |
| C8 | N7 | C13 | C12 | 8.5° | 65.7° |
| C8 | N7 | C13 | H131 | 111.1° | 54.4° |
| C8 | N7 | C13 | H132 | 128.5° | 174.2° |
| N7 | C8 | C9 | H81 | 118.4° | 120.1° |
| N7 | C8 | C9 | H82 | 120.0° | 120.1° |
| N7 | C8 | H81 | H82 | 119.0° | 119.9° |
| N7 | C8 | C9 | C10 | 1.0° | 61.4° |
| N7 | C8 | C9 | H91 | 115.8° | 178.7° |
| N7 | C8 | C9 | H92 | 121.0° | 58.5° |
| C12 | C13 | H131 | H132 | 119.7° | 119.8° |
| C13 | C12 | C10 | C9 | 63.1° | 55.6° |
| C13 | C12 | C10 | H121 | 120.0° | 119.9° |
| C13 | C12 | C10 | H122 | 120.0° | 119.9° |
| C13 | C12 | C10 | C11 | 171.2° | 175.5° |
| C13 | C12 | C10 | H10 | 55.0° | 64.3° |
| C13 | C12 | H121 | H122 | 119.9° | 120.2° |
| H131 | C13 | C12 | C10 | 73.3° | 58.7° |
| H131 | C13 | C12 | H121 | 46.6° | 61.2° |
| H131 | C13 | C12 | H122 | 166.7° | 178.6° |
| H132 | C13 | C12 | C10 | 166.3° | 178.5° |
| H132 | C13 | C12 | H121 | 73.8° | 58.6° |
| H132 | C13 | C12 | H122 | 46.3° | 61.6° |
| C9 | C8 | H81 | H82 | 118.9° | 119.8° |
| C8 | C9 | C10 | H91 | 116.8° | 119.9° |
| C8 | C9 | C10 | H92 | 120.0° | 119.9° |
| C8 | C9 | H91 | H92 | 118.0° | 120.1° |
| C8 | C9 | C10 | C12 | 39.1° | 55.6° |
| C8 | C9 | C10 | C11 | 168.0° | 175.5° |
| C8 | C9 | C10 | H10 | 74.9° | 64.2° |
| H81 | C8 | C9 | C10 | 119.3° | 178.5° |
| H81 | C8 | C9 | H91 | 2.5° | 58.6° |
| H81 | C8 | C9 | H92 | 120.7° | 61.6° |
| H82 | C8 | C9 | C10 | 119.0° | 58.7° |
| H82 | C8 | C9 | H91 | 124.2° | 61.2° |
| H82 | C8 | C9 | H92 | 1.0° | 178.6° |
| C10 | C9 | H91 | H92 | 118.1° | 120.2° |
| C9 | C10 | C12 | C11 | 125.7° | 119.9° |
| C9 | C10 | C12 | H10 | 118.1° | 119.9° |
| C9 | C10 | C11 | H10 | 118.6° | 120.3° |
| C9 | C10 | C12 | H121 | 176.9° | 175.5° |
| C9 | C10 | C12 | H122 | 56.9° | 64.3° |
| C9 | C10 | C11 | O13 | 122.6° | 60.5° |
| C9 | C10 | C11 | O12 | 59.1° | 119.5° |
| H91 | C9 | C10 | C12 | 77.7° | 175.5° |
| H91 | C9 | C10 | C11 | 51.2° | 64.6° |
| H91 | C9 | C10 | H10 | 168.3° | 55.7° |
| H92 | C9 | C10 | C12 | 159.1° | 64.3° |
| H92 | C9 | C10 | C11 | 72.1° | 55.6° |
| H92 | C9 | C10 | H10 | 45.1° | 175.9° |
| C12 | C10 | C11 | H10 | 113.7° | 120.2° |
| C10 | C12 | H121 | H122 | 120.0° | 120.2° |
| C12 | C10 | C11 | O13 | 5.1° | 180.0° |
| C12 | C10 | C11 | O12 | 173.2° | 0.0° |
| C11 | C10 | C12 | H121 | 51.3° | 64.6° |
| C11 | C10 | C12 | H122 | 68.8° | 55.6° |
| C10 | C11 | O13 | O12 | 178.1° | 180.0° |
| C10 | C11 | O13 | H13 | 178.1° | 180.0° |
| H10 | C10 | C12 | H121 | 65.0° | 55.6° |
| H10 | C10 | C12 | H122 | 175.0° | 175.9° |
| H10 | C10 | C11 | O13 | 118.8° | 59.8° |
| H10 | C10 | C11 | O12 | 59.5° | 120.2° |
| O12 | C11 | O13 | H13 | 0.0° | 0.0° |
