3I6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | N9 | sing | 1.47Å | 1.48Å | |
| N9 | C9 | sing | 1.39Å | 1.37Å | |
| C9 | N10 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.30Å | Aromatic |
| C8 | BR1 | sing | 1.89Å | 1.92Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| N12 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.31Å | |
| N1 | C2 | sing | 1.40Å | 1.29Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.75Å | |
| S1 | O2 | doub | 1.42Å | 1.49Å | |
| S1 | O3 | doub | 1.42Å | 1.53Å | |
| S1 | N4 | sing | 1.66Å | 1.58Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H41N | sing | 0.97Å | 1.00Å | |
| N4 | H42N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C13 | 103.2° | 109.5° |
| C14 | O15 | H15 | 109.5° | 114.0° |
| O15 | C14 | H141 | 111.0° | 109.5° |
| O15 | C14 | H142 | 111.0° | 109.4° |
| C14 | C13 | C15 | 111.8° | 109.5° |
| C14 | C13 | N9 | 110.8° | 109.4° |
| C13 | C14 | H141 | 111.0° | 109.5° |
| C13 | C14 | H142 | 111.0° | 109.5° |
| C14 | C13 | H13 | 108.7° | 109.5° |
| C15 | C13 | N9 | 107.3° | 109.4° |
| C15 | C13 | H13 | 108.9° | 109.5° |
| C13 | C15 | H151 | 109.5° | 109.5° |
| C13 | C15 | H152 | 109.5° | 109.5° |
| C13 | C15 | H153 | 109.5° | 109.4° |
| C13 | N9 | C9 | 120.5° | 120.0° |
| N9 | C13 | H13 | 109.3° | 109.5° |
| C13 | N9 | H9 | 106.7° | 120.0° |
| N9 | C9 | N10 | 117.2° | 120.5° |
| N9 | C9 | C8 | 121.3° | 120.5° |
| C9 | N9 | H9 | 106.7° | 120.0° |
| N10 | C9 | C8 | 121.5° | 119.0° |
| C9 | N10 | C11 | 118.8° | 120.6° |
| C9 | C8 | BR1 | 115.4° | 120.8° |
| C9 | C8 | C7 | 118.5° | 118.5° |
| N10 | C11 | N12 | 120.7° | 121.7° |
| N10 | C11 | N1 | 120.0° | 119.2° |
| BR1 | C8 | C7 | 126.1° | 120.8° |
| C8 | C7 | N12 | 115.6° | 119.3° |
| C8 | C7 | H7 | 122.2° | 120.4° |
| C7 | N12 | C11 | 124.9° | 120.9° |
| N12 | C7 | H7 | 122.2° | 120.3° |
| N12 | C11 | N1 | 119.2° | 119.1° |
| C11 | N1 | C2 | 133.2° | 120.0° |
| C11 | N1 | H1 | 113.4° | 120.0° |
| N1 | C2 | C3 | 116.3° | 120.1° |
| N1 | C2 | C1 | 123.8° | 120.1° |
| C2 | N1 | H1 | 113.4° | 120.0° |
| C3 | C2 | C1 | 119.7° | 119.8° |
| C2 | C3 | C4 | 119.0° | 119.9° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C2 | C1 | HA | 120.1° | 120.1° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.2° |
| C4 | C5 | S1 | 120.4° | 119.9° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C6 | C1 | HA | 120.1° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C6 | C5 | S1 | 120.4° | 119.9° |
| C5 | C6 | H6 | 119.4° | 120.0° |
| C5 | S1 | O2 | 103.7° | 106.4° |
| C5 | S1 | O3 | 112.4° | 106.4° |
| C5 | S1 | N4 | 112.5° | 107.2° |
| O2 | S1 | O3 | 103.4° | 123.2° |
| O2 | S1 | N4 | 109.9° | 106.4° |
| O3 | S1 | N4 | 114.0° | 106.4° |
| S1 | N4 | H41N | 109.5° | 120.0° |
| S1 | N4 | H42N | 109.5° | 120.0° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H41N | N4 | H42N | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C13 | H141 | 119.0° | 120.1° |
| O15 | C14 | C13 | H142 | 119.0° | 120.0° |
| O15 | C14 | C13 | C15 | 50.5° | 54.9° |
| O15 | C14 | C13 | N9 | 69.2° | 65.0° |
| O15 | C14 | H141 | H142 | 122.9° | 120.0° |
| O15 | C14 | C13 | H13 | 170.7° | 175.0° |
| C14 | C13 | C15 | N9 | 121.7° | 119.9° |
| C14 | C13 | C15 | H13 | 120.1° | 120.1° |
| C14 | C13 | N9 | H13 | 119.7° | 120.1° |
| C14 | C13 | N9 | C9 | 141.7° | 155.0° |
| C13 | C14 | O15 | H15 | 180.0° | 179.9° |
| C13 | C14 | H141 | H142 | 122.9° | 120.0° |
| C14 | C13 | C15 | H151 | 180.0° | 59.9° |
| C14 | C13 | C15 | H152 | 60.0° | 180.0° |
| C14 | C13 | C15 | H153 | 60.0° | 60.0° |
| C14 | C13 | N9 | H9 | 96.8° | 25.0° |
| C15 | C13 | N9 | H13 | 117.9° | 120.0° |
| C15 | C13 | N9 | C9 | 96.0° | 85.0° |
| C15 | C13 | C14 | H141 | 169.5° | 175.0° |
| C15 | C13 | C14 | H142 | 68.5° | 65.0° |
| C13 | C15 | H151 | H152 | 120.0° | 120.1° |
| C13 | C15 | H151 | H153 | 120.0° | 120.0° |
| C13 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C13 | N9 | H9 | 25.6° | 95.0° |
| C13 | N9 | C9 | H9 | 121.6° | 180.0° |
| C13 | N9 | C9 | N10 | 10.0° | 0.1° |
| C13 | N9 | C9 | C8 | 169.1° | 179.7° |
| N9 | C13 | C14 | H141 | 49.8° | 55.1° |
| N9 | C13 | C14 | H142 | 171.8° | 175.0° |
| N9 | C13 | C15 | H151 | 58.3° | 60.0° |
| N9 | C13 | C15 | H152 | 178.3° | 60.0° |
| N9 | C13 | C15 | H153 | 61.7° | 180.0° |
| N9 | C9 | N10 | C8 | 179.1° | 179.6° |
| N9 | C9 | N10 | C11 | 177.8° | 180.0° |
| N9 | C9 | C8 | BR1 | 2.2° | 0.1° |
| N9 | C9 | C8 | C7 | 177.8° | 180.0° |
| C9 | N9 | C13 | H13 | 21.9° | 35.0° |
| N10 | C9 | C8 | BR1 | 178.8° | 179.7° |
| N10 | C9 | C8 | C7 | 1.2° | 0.4° |
| C9 | N10 | C11 | N12 | 0.9° | 0.1° |
| C9 | N10 | C11 | N1 | 176.6° | 180.0° |
| N10 | C9 | N9 | H9 | 111.6° | 179.9° |
| C8 | C9 | N10 | C11 | 1.3° | 0.3° |
| C9 | C8 | BR1 | C7 | 180.0° | 179.9° |
| C9 | C8 | C7 | N12 | 0.9° | 0.1° |
| C8 | C9 | N9 | H9 | 69.3° | 0.3° |
| C9 | C8 | C7 | H7 | 179.1° | 180.0° |
| N10 | C11 | N12 | C7 | 0.7° | 0.2° |
| N10 | C11 | N12 | N1 | 175.7° | 180.0° |
| N10 | C11 | N1 | C2 | 4.4° | 174.4° |
| N10 | C11 | N1 | H1 | 175.6° | 5.6° |
| BR1 | C8 | C7 | N12 | 179.1° | 180.0° |
| BR1 | C8 | C7 | H7 | 0.9° | 0.1° |
| C8 | C7 | N12 | H7 | 180.0° | 179.8° |
| C8 | C7 | N12 | C11 | 0.6° | 0.2° |
| C7 | N12 | C11 | N1 | 176.4° | 179.8° |
| N12 | C11 | N1 | C2 | 179.8° | 5.6° |
| C11 | N12 | C7 | H7 | 179.4° | 179.7° |
| N12 | C11 | N1 | H1 | 0.1° | 174.4° |
| C11 | N1 | C2 | H1 | 180.0° | 180.0° |
| C11 | N1 | C2 | C3 | 179.8° | 33.3° |
| C11 | N1 | C2 | C1 | 6.0° | 146.9° |
| N1 | C2 | C3 | C1 | 174.4° | 179.8° |
| N1 | C2 | C3 | C4 | 175.1° | 180.0° |
| N1 | C2 | C1 | C6 | 175.0° | 180.0° |
| N1 | C2 | C3 | H3 | 4.9° | 0.0° |
| N1 | C2 | C1 | HA | 5.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C1 | C6 | 1.0° | 0.2° |
| C3 | C2 | N1 | H1 | 0.2° | 146.6° |
| C3 | C2 | C1 | HA | 179.0° | 179.7° |
| C2 | C3 | C4 | H4 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.2° |
| C2 | C1 | C6 | HA | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.7° | 0.1° |
| C1 | C2 | N1 | H1 | 173.9° | 33.1° |
| C1 | C2 | C3 | H3 | 179.3° | 179.8° |
| C2 | C1 | C6 | H6 | 178.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.7° | 0.3° |
| C3 | C4 | C5 | S1 | 175.4° | 179.9° |
| C4 | C5 | C6 | C1 | 2.0° | 0.3° |
| C4 | C5 | C6 | S1 | 177.1° | 179.7° |
| C4 | C5 | S1 | O2 | 76.2° | 156.5° |
| C4 | C5 | S1 | O3 | 34.7° | 23.5° |
| C4 | C5 | S1 | N4 | 165.0° | 90.0° |
| C5 | C4 | C3 | H3 | 178.9° | 180.0° |
| C4 | C5 | C6 | H6 | 177.9° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | S1 | 175.1° | 179.9° |
| C6 | C5 | S1 | O2 | 100.8° | 23.8° |
| C6 | C5 | S1 | O3 | 148.2° | 156.8° |
| C6 | C5 | S1 | N4 | 17.9° | 89.7° |
| C5 | C6 | C1 | HA | 178.3° | 180.0° |
| C6 | C5 | C4 | H4 | 178.2° | 179.7° |
| C5 | S1 | O2 | O3 | 117.4° | 123.0° |
| C5 | S1 | O2 | N4 | 120.5° | 114.1° |
| C5 | S1 | O3 | N4 | 129.5° | 114.1° |
| S1 | C5 | C4 | H4 | 4.6° | 0.0° |
| S1 | C5 | C6 | H6 | 4.9° | 0.0° |
| C5 | S1 | N4 | H41N | 180.0° | 0.0° |
| C5 | S1 | N4 | H42N | 60.0° | 180.0° |
| O2 | S1 | O3 | N4 | 119.3° | 122.9° |
| O2 | S1 | N4 | H41N | 64.9° | 113.5° |
| O2 | S1 | N4 | H42N | 55.0° | 66.5° |
| O3 | S1 | N4 | H41N | 50.6° | 113.6° |
| O3 | S1 | N4 | H42N | 170.5° | 66.4° |
| S1 | N4 | H41N | H42N | 120.0° | 180.0° |
| H15 | O15 | C14 | H141 | 61.0° | 60.0° |
| H15 | O15 | C14 | H142 | 61.0° | 60.0° |
| H141 | C14 | C13 | H13 | 70.3° | 64.9° |
| H142 | C14 | C13 | H13 | 51.7° | 55.0° |
| H13 | C13 | C15 | H151 | 59.9° | 180.0° |
| H13 | C13 | C15 | H152 | 60.1° | 60.0° |
| H13 | C13 | C15 | H153 | 179.9° | 60.0° |
| H13 | C13 | N9 | H9 | 143.5° | 145.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 1.1° | 0.0° |
| HA | C1 | C6 | H6 | 1.7° | 0.1° |
