IBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C6 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N5 | sing | 1.43Å | 1.39Å | |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | N4 | sing | 1.41Å | 1.36Å | |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C2 | C1 | sing | 1.45Å | 1.46Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C1 | O21 | sing | 1.36Å | 1.35Å | |
| C1 | O20 | doub | 1.23Å | 1.18Å | |
| O21 | H21 | sing | 0.98Å | 0.95Å | |
| N4 | HN4 | sing | 1.00Å | 1.00Å | |
| N4 | C8 | sing | 1.43Å | 1.47Å | |
| C8 | H8 | sing | 1.10Å | 1.10Å | |
| C8 | C11 | sing | 1.54Å | 1.55Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.52Å | 1.54Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.52Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| N5 | C16 | sing | 1.42Å | 1.35Å | |
| N5 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C13 | C18 | sing | 1.54Å | 1.59Å | |
| C13 | C17 | sing | 1.54Å | 1.56Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | O13 | doub | 1.22Å | 1.24Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | O18 | sing | 1.41Å | 1.43Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C17 | H172 | sing | 1.08Å | 1.10Å | |
| C17 | N17 | sing | 1.42Å | 1.46Å | |
| N17 | H11 | sing | 1.02Å | 1.00Å | |
| N17 | H12 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | H6 | 119.7° | 119.3° |
| C7 | C6 | C5 | 120.6° | 120.2° |
| C6 | C7 | C2 | 120.4° | 120.0° |
| C6 | C7 | H7 | 119.8° | 119.4° |
| H6 | C6 | C5 | 119.7° | 120.5° |
| C6 | C5 | N5 | 118.8° | 119.2° |
| C6 | C5 | C4 | 119.7° | 119.6° |
| N5 | C5 | C4 | 121.5° | 121.2° |
| C5 | N5 | C16 | 124.1° | 123.2° |
| C5 | N5 | C13 | 125.0° | 125.6° |
| C5 | C4 | N4 | 118.3° | 120.8° |
| C5 | C4 | C3 | 118.7° | 120.2° |
| N4 | C4 | C3 | 123.0° | 119.0° |
| C4 | N4 | HN4 | 104.3° | 116.8° |
| C4 | N4 | C8 | 126.0° | 122.8° |
| C4 | C3 | C2 | 120.9° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.1° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.0° |
| C3 | C2 | C7 | 119.7° | 120.0° |
| C1 | C2 | C7 | 120.9° | 120.0° |
| C2 | C1 | O21 | 115.8° | 112.5° |
| C2 | C1 | O20 | 121.5° | 125.4° |
| C2 | C7 | H7 | 119.8° | 120.6° |
| O21 | C1 | O20 | 122.6° | 122.1° |
| C1 | O21 | H21 | 109.5° | 113.1° |
| HN4 | N4 | C8 | 104.3° | 120.4° |
| N4 | C8 | H8 | 112.2° | 108.8° |
| N4 | C8 | C11 | 108.9° | 109.4° |
| N4 | C8 | C9 | 108.1° | 109.6° |
| H8 | C8 | C11 | 106.7° | 109.3° |
| H8 | C8 | C9 | 107.5° | 109.1° |
| C11 | C8 | C9 | 113.5° | 110.6° |
| C8 | C11 | H111 | 108.0° | 109.5° |
| C8 | C11 | H112 | 106.9° | 110.3° |
| C8 | C11 | C12 | 114.0° | 112.8° |
| C8 | C9 | H91 | 107.4° | 109.4° |
| C8 | C9 | H92 | 106.0° | 110.4° |
| C8 | C9 | C10 | 115.7° | 112.8° |
| H111 | C11 | H112 | 113.1° | 107.0° |
| H111 | C11 | C12 | 108.0° | 108.2° |
| H112 | C11 | C12 | 107.0° | 108.9° |
| C11 | C12 | H121 | 109.5° | 111.5° |
| C11 | C12 | H122 | 109.5° | 111.0° |
| C11 | C12 | H123 | 109.4° | 110.0° |
| H91 | C9 | H92 | 114.4° | 106.9° |
| H91 | C9 | C10 | 107.5° | 108.2° |
| H92 | C9 | C10 | 106.0° | 109.0° |
| C9 | C10 | H101 | 109.5° | 110.9° |
| C9 | C10 | H102 | 109.4° | 111.5° |
| C9 | C10 | H103 | 109.5° | 110.1° |
| H121 | C12 | H122 | 109.5° | 108.5° |
| H121 | C12 | H123 | 109.5° | 107.8° |
| H122 | C12 | H123 | 109.5° | 108.0° |
| H101 | C10 | H102 | 109.5° | 108.3° |
| H101 | C10 | H103 | 109.4° | 108.0° |
| H102 | C10 | H103 | 109.5° | 107.8° |
| C16 | N5 | C13 | 110.8° | 111.1° |
| N5 | C16 | C15 | 113.7° | 108.0° |
| N5 | C16 | O13 | 125.0° | 129.6° |
| N5 | C13 | C14 | 100.6° | 101.5° |
| N5 | C13 | C18 | 113.3° | 112.2° |
| N5 | C13 | C17 | 113.2° | 115.3° |
| C14 | C13 | C18 | 112.2° | 109.0° |
| C14 | C13 | C17 | 108.7° | 107.2° |
| C13 | C14 | C15 | 107.3° | 104.3° |
| C13 | C14 | H141 | 110.2° | 110.5° |
| C13 | C14 | H142 | 110.7° | 113.3° |
| C18 | C13 | C17 | 108.7° | 111.0° |
| C13 | C18 | H181 | 109.0° | 109.6° |
| C13 | C18 | H182 | 108.7° | 109.7° |
| C13 | C18 | O18 | 110.9° | 108.3° |
| C13 | C17 | H171 | 106.6° | 108.2° |
| C13 | C17 | H172 | 104.5° | 108.5° |
| C13 | C17 | N17 | 118.5° | 109.4° |
| C15 | C14 | H141 | 110.2° | 108.8° |
| C15 | C14 | H142 | 110.7° | 112.4° |
| C14 | C15 | C16 | 100.3° | 103.0° |
| C14 | C15 | H151 | 112.6° | 111.9° |
| C14 | C15 | H152 | 114.5° | 111.9° |
| H141 | C14 | H142 | 107.8° | 107.5° |
| C16 | C15 | H151 | 112.6° | 111.0° |
| C16 | C15 | H152 | 114.5° | 108.9° |
| C15 | C16 | O13 | 121.3° | 122.3° |
| H151 | C15 | H152 | 102.7° | 110.0° |
| H181 | C18 | H182 | 110.6° | 110.1° |
| H181 | C18 | O18 | 109.0° | 109.6° |
| H182 | C18 | O18 | 108.7° | 109.6° |
| C18 | O18 | H18 | 109.5° | 107.2° |
| H171 | C17 | H172 | 116.9° | 111.2° |
| H171 | C17 | N17 | 106.5° | 109.8° |
| H172 | C17 | N17 | 104.5° | 109.7° |
| C17 | N17 | H11 | 109.5° | 120.0° |
| C17 | N17 | H12 | 109.5° | 120.0° |
| H11 | N17 | H12 | 109.5° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | H6 | C5 | 180.0° | 180.0° |
| C7 | C6 | C5 | N5 | 178.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.0° |
| C6 | C7 | C2 | C1 | 178.4° | 180.0° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| H6 | C6 | C5 | N5 | 1.5° | 0.0° |
| H6 | C6 | C5 | C4 | 179.4° | 179.9° |
| H6 | C6 | C7 | C2 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| C6 | C5 | N5 | C4 | 179.1° | 180.0° |
| C6 | C5 | C4 | N4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | N5 | C16 | 116.7° | 90.0° |
| C6 | C5 | N5 | C13 | 67.3° | 86.2° |
| N5 | C5 | C4 | N4 | 1.0° | 0.1° |
| N5 | C5 | C4 | C3 | 178.4° | 180.0° |
| C5 | N5 | C16 | C13 | 176.5° | 176.7° |
| C5 | N5 | C13 | C14 | 156.3° | 160.5° |
| C5 | N5 | C13 | C18 | 83.8° | 83.3° |
| C5 | N5 | C13 | C17 | 40.5° | 45.1° |
| C5 | N5 | C16 | C15 | 170.6° | 179.6° |
| C5 | N5 | C16 | O13 | 7.7° | 3.4° |
| C5 | C4 | N4 | C3 | 179.3° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C5 | C4 | N4 | HN4 | 64.9° | 0.1° |
| C5 | C4 | N4 | C8 | 175.1° | 180.0° |
| C4 | C5 | N5 | C16 | 64.2° | 89.9° |
| C4 | C5 | N5 | C13 | 111.8° | 93.8° |
| N4 | C4 | C3 | C2 | 179.5° | 179.9° |
| N4 | C4 | C3 | H3 | 0.5° | 0.1° |
| C4 | N4 | HN4 | C8 | 133.7° | 179.9° |
| C4 | N4 | C8 | H8 | 15.5° | 40.0° |
| C4 | N4 | C8 | C11 | 102.4° | 79.4° |
| C4 | N4 | C8 | C9 | 133.9° | 159.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 178.6° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.0° |
| C3 | C4 | N4 | HN4 | 115.8° | 179.9° |
| C3 | C4 | N4 | C8 | 4.2° | 0.1° |
| C3 | C2 | C1 | C7 | 179.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.4° | 180.0° |
| C3 | C2 | C1 | O21 | 28.0° | 0.1° |
| C3 | C2 | C1 | O20 | 154.2° | 180.0° |
| H3 | C3 | C2 | C1 | 1.5° | 0.0° |
| H3 | C3 | C2 | C7 | 179.5° | 180.0° |
| C1 | C2 | C7 | H7 | 1.6° | 0.0° |
| C2 | C1 | O21 | O20 | 177.7° | 179.9° |
| C2 | C1 | O21 | H21 | 177.7° | 179.9° |
| C7 | C2 | C1 | O21 | 151.0° | 179.9° |
| C7 | C2 | C1 | O20 | 26.8° | 0.0° |
| O20 | C1 | O21 | H21 | 0.0° | 0.0° |
| HN4 | N4 | C8 | H8 | 104.5° | 140.1° |
| HN4 | N4 | C8 | C11 | 137.6° | 100.5° |
| HN4 | N4 | C8 | C9 | 13.9° | 20.8° |
| N4 | C8 | H8 | C11 | 119.2° | 119.4° |
| N4 | C8 | H8 | C9 | 118.7° | 119.6° |
| N4 | C8 | C11 | C9 | 120.5° | 120.8° |
| N4 | C8 | C11 | H111 | 104.4° | 59.6° |
| N4 | C8 | C11 | H112 | 17.6° | 177.0° |
| N4 | C8 | C11 | C12 | 135.6° | 60.9° |
| N4 | C8 | C9 | H91 | 178.0° | 179.6° |
| N4 | C8 | C9 | H92 | 55.2° | 63.0° |
| N4 | C8 | C9 | C10 | 62.0° | 59.1° |
| H8 | C8 | C11 | C9 | 118.2° | 120.1° |
| H8 | C8 | C11 | H111 | 134.3° | 59.5° |
| H8 | C8 | C11 | H112 | 103.7° | 57.9° |
| H8 | C8 | C11 | C12 | 14.3° | 180.0° |
| H8 | C8 | C9 | H91 | 56.6° | 60.5° |
| H8 | C8 | C9 | H92 | 66.2° | 177.9° |
| H8 | C8 | C9 | C10 | 176.6° | 60.0° |
| C8 | C11 | H111 | H112 | 118.1° | 119.5° |
| C8 | C11 | H111 | C12 | 123.7° | 123.3° |
| C8 | C11 | H112 | C12 | 122.5° | 124.3° |
| C11 | C8 | C9 | H91 | 61.2° | 59.7° |
| C11 | C8 | C9 | H92 | 176.1° | 57.7° |
| C11 | C8 | C9 | C10 | 58.8° | 179.8° |
| C8 | C11 | C12 | H121 | 174.2° | 63.3° |
| C8 | C11 | C12 | H122 | 54.2° | 57.7° |
| C8 | C11 | C12 | H123 | 65.8° | 177.2° |
| C9 | C8 | C11 | H111 | 16.1° | 179.6° |
| C9 | C8 | C11 | H112 | 138.1° | 62.2° |
| C9 | C8 | C11 | C12 | 103.9° | 59.9° |
| C8 | C9 | H91 | H92 | 117.4° | 119.5° |
| C8 | C9 | H91 | C10 | 125.1° | 123.2° |
| C8 | C9 | H92 | C10 | 123.5° | 124.3° |
| C8 | C9 | C10 | H101 | 134.8° | 57.9° |
| C8 | C9 | C10 | H102 | 14.8° | 63.0° |
| C8 | C9 | C10 | H103 | 105.3° | 177.4° |
| H111 | C11 | H112 | C12 | 118.7° | 116.7° |
| H111 | C11 | C12 | H121 | 65.8° | 175.5° |
| H111 | C11 | C12 | H122 | 174.2° | 63.5° |
| H111 | C11 | C12 | H123 | 54.2° | 56.0° |
| H112 | C11 | C12 | H121 | 56.2° | 59.6° |
| H112 | C11 | C12 | H122 | 63.8° | 179.4° |
| H112 | C11 | C12 | H123 | 176.2° | 60.0° |
| C11 | C12 | H121 | H122 | 120.0° | 122.5° |
| C11 | C12 | H121 | H123 | 120.0° | 120.8° |
| C11 | C12 | H122 | H123 | 120.0° | 120.6° |
| H91 | C9 | H92 | C10 | 118.3° | 116.7° |
| H91 | C9 | C10 | H101 | 105.2° | 63.3° |
| H91 | C9 | C10 | H102 | 134.8° | 175.8° |
| H91 | C9 | C10 | H103 | 14.7° | 56.2° |
| H92 | C9 | C10 | H101 | 17.6° | 179.2° |
| H92 | C9 | C10 | H102 | 102.4° | 59.9° |
| H92 | C9 | C10 | H103 | 137.5° | 59.7° |
| C9 | C10 | H101 | H102 | 120.0° | 122.7° |
| C9 | C10 | H101 | H103 | 120.0° | 120.8° |
| C9 | C10 | H102 | H103 | 120.0° | 121.0° |
| H121 | C12 | H122 | H123 | 120.0° | 116.6° |
| H101 | C10 | H102 | H103 | 120.0° | 116.6° |
| C16 | N5 | C13 | C14 | 20.2° | 22.9° |
| C16 | N5 | C13 | C18 | 99.7° | 93.3° |
| C16 | N5 | C13 | C17 | 136.0° | 138.3° |
| N5 | C16 | C15 | C14 | 11.4° | 19.0° |
| N5 | C16 | C15 | O13 | 178.4° | 176.5° |
| N5 | C16 | C15 | H151 | 108.6° | 138.9° |
| N5 | C16 | C15 | H152 | 134.6° | 99.9° |
| N5 | C13 | C14 | C18 | 120.7° | 118.5° |
| N5 | C13 | C14 | C17 | 119.1° | 121.3° |
| N5 | C13 | C18 | C17 | 126.7° | 130.6° |
| N5 | C13 | C14 | C15 | 26.9° | 33.9° |
| N5 | C13 | C14 | H141 | 146.9° | 82.9° |
| N5 | C13 | C14 | H142 | 93.9° | 156.4° |
| C13 | N5 | C16 | C15 | 5.9° | 2.9° |
| C13 | N5 | C16 | O13 | 175.7° | 173.3° |
| N5 | C13 | C18 | H181 | 83.1° | 51.6° |
| N5 | C13 | C18 | H182 | 156.3° | 172.5° |
| N5 | C13 | C18 | O18 | 36.9° | 68.0° |
| N5 | C13 | C17 | H171 | 175.4° | 52.2° |
| N5 | C13 | C17 | H172 | 60.3° | 68.6° |
| N5 | C13 | C17 | N17 | 55.4° | 171.7° |
| C14 | C13 | C18 | C17 | 120.2° | 117.9° |
| C13 | C14 | C15 | H141 | 120.0° | 117.9° |
| C13 | C14 | C15 | H142 | 120.8° | 123.1° |
| C13 | C14 | H141 | H142 | 120.9° | 124.1° |
| C13 | C14 | C15 | C16 | 23.6° | 32.5° |
| C13 | C14 | C15 | H151 | 96.4° | 151.8° |
| C13 | C14 | C15 | H152 | 146.8° | 84.2° |
| C14 | C13 | C18 | H181 | 163.8° | 60.0° |
| C14 | C13 | C18 | H182 | 43.2° | 60.9° |
| C14 | C13 | C18 | O18 | 76.2° | 179.5° |
| C14 | C13 | C17 | H171 | 64.5° | 59.9° |
| C14 | C13 | C17 | H172 | 171.2° | 179.3° |
| C14 | C13 | C17 | N17 | 55.5° | 59.6° |
| C18 | C13 | C14 | C15 | 93.8° | 84.6° |
| C18 | C13 | C14 | H141 | 26.2° | 158.6° |
| C18 | C13 | C14 | H142 | 145.3° | 37.9° |
| C13 | C18 | H181 | H182 | 119.4° | 120.7° |
| C13 | C18 | H181 | O18 | 121.2° | 118.8° |
| C13 | C18 | H182 | O18 | 120.8° | 118.8° |
| C13 | C18 | O18 | H18 | 75.9° | 157.8° |
| C18 | C13 | C17 | H171 | 57.8° | 178.9° |
| C18 | C13 | C17 | H172 | 66.5° | 60.3° |
| C18 | C13 | C17 | N17 | 177.8° | 59.3° |
| C17 | C13 | C14 | C15 | 146.0° | 155.1° |
| C17 | C13 | C14 | H141 | 94.0° | 38.3° |
| C17 | C13 | C14 | H142 | 25.2° | 82.3° |
| C17 | C13 | C18 | H181 | 43.6° | 177.9° |
| C17 | C13 | C18 | H182 | 77.0° | 56.9° |
| C17 | C13 | C18 | O18 | 163.6° | 62.6° |
| C13 | C17 | H171 | H172 | 116.3° | 119.1° |
| C13 | C17 | H171 | N17 | 127.5° | 119.3° |
| C13 | C17 | H172 | N17 | 125.2° | 119.5° |
| C13 | C17 | N17 | H11 | 47.8° | 67.4° |
| C13 | C17 | N17 | H12 | 72.2° | 126.1° |
| C15 | C14 | H141 | H142 | 120.9° | 122.0° |
| C14 | C15 | C16 | H151 | 120.0° | 119.9° |
| C14 | C15 | C16 | H152 | 123.1° | 118.8° |
| C14 | C15 | H151 | H152 | 123.7° | 125.0° |
| C14 | C15 | C16 | O13 | 167.0° | 164.5° |
| H141 | C14 | C15 | C16 | 143.6° | 85.4° |
| H141 | C14 | C15 | H151 | 23.6° | 33.9° |
| H141 | C14 | C15 | H152 | 93.2° | 157.9° |
| H142 | C14 | C15 | C16 | 97.2° | 155.7° |
| H142 | C14 | C15 | H151 | 142.8° | 85.1° |
| H142 | C14 | C15 | H152 | 25.9° | 38.9° |
| C16 | C15 | H151 | H152 | 123.7° | 120.6° |
| H151 | C15 | C16 | O13 | 73.0° | 44.6° |
| H152 | C15 | C16 | O13 | 43.8° | 76.6° |
| H181 | C18 | H182 | O18 | 119.6° | 120.6° |
| H181 | C18 | O18 | H18 | 44.1° | 38.3° |
| H182 | C18 | O18 | H18 | 164.6° | 82.6° |
| H171 | C17 | H172 | N17 | 117.4° | 121.6° |
| H171 | C17 | N17 | H11 | 167.8° | 51.3° |
| H171 | C17 | N17 | H12 | 47.8° | 115.3° |
| H172 | C17 | N17 | H11 | 67.9° | 173.7° |
| H172 | C17 | N17 | H12 | 172.1° | 7.1° |
| C17 | N17 | H11 | H12 | 120.0° | 166.7° |
