RTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.33Å | |
| C14 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C13 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.42Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.39Å | 1.33Å | |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.57Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.56Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C14 | sing | 1.53Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | C12 | doub | 1.21Å | 1.24Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N1 | C6 | 121.9° | 121.2° |
| N1 | C7 | N2 | 116.0° | 119.2° |
| N1 | C7 | C8 | 121.4° | 121.6° |
| N1 | C6 | C5 | 120.2° | 119.9° |
| N1 | C6 | C3 | 120.1° | 121.0° |
| C12 | N3 | C14 | 112.5° | 120.0° |
| C12 | N3 | C13 | 119.8° | 120.0° |
| N3 | C12 | O1 | 122.2° | 120.0° |
| N3 | C12 | C11 | 118.8° | 120.0° |
| C14 | N3 | C13 | 127.5° | 120.0° |
| N3 | C14 | C15 | 112.5° | 109.4° |
| N3 | C14 | C19 | 118.6° | 109.4° |
| N3 | C14 | H14 | 100.7° | 109.4° |
| N3 | C13 | H13 | 109.5° | 109.5° |
| N3 | C13 | H13A | 109.5° | 109.5° |
| N3 | C13 | H13B | 109.5° | 109.5° |
| C5 | C4 | C1 | 119.5° | 119.6° |
| C5 | C4 | H4 | 120.2° | 120.2° |
| C4 | C5 | C6 | 120.0° | 119.6° |
| C4 | C5 | C9 | 120.7° | 121.3° |
| C1 | C4 | H4 | 120.3° | 120.2° |
| C4 | C1 | C2 | 120.4° | 120.9° |
| C4 | C1 | H1 | 119.8° | 119.6° |
| C6 | C5 | C9 | 119.3° | 119.1° |
| C5 | C6 | C3 | 119.8° | 119.1° |
| C5 | C9 | C8 | 120.7° | 118.3° |
| C5 | C9 | H9 | 119.6° | 120.9° |
| C6 | C3 | C2 | 121.1° | 119.8° |
| C6 | C3 | H3 | 119.5° | 120.1° |
| N2 | C7 | C8 | 122.6° | 119.2° |
| C7 | N2 | HN2 | 109.5° | 120.0° |
| C7 | N2 | HN2A | 109.5° | 120.0° |
| C7 | C8 | C10 | 127.1° | 120.1° |
| C7 | C8 | C9 | 116.5° | 119.9° |
| C10 | C8 | C9 | 116.4° | 120.1° |
| C8 | C10 | C11 | 115.3° | 109.5° |
| C8 | C10 | H10 | 107.6° | 109.5° |
| C8 | C10 | H10A | 107.6° | 109.5° |
| C8 | C9 | H9 | 119.7° | 120.8° |
| C11 | C10 | H10 | 107.6° | 109.4° |
| C11 | C10 | H10A | 107.5° | 109.5° |
| C10 | C11 | C12 | 103.4° | 109.5° |
| C10 | C11 | H11 | 111.5° | 109.4° |
| C10 | C11 | H11A | 111.6° | 109.5° |
| H10 | C10 | H10A | 111.3° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C14 | C15 | C16 | 106.6° | 109.4° |
| C14 | C15 | H15 | 110.5° | 109.5° |
| C14 | C15 | H15A | 110.4° | 109.5° |
| C15 | C14 | C19 | 111.0° | 109.5° |
| C15 | C14 | H14 | 110.2° | 109.5° |
| C16 | C15 | H15 | 110.4° | 109.5° |
| C16 | C15 | H15A | 110.5° | 109.5° |
| C15 | C16 | C17 | 112.5° | 109.5° |
| C15 | C16 | H16 | 108.5° | 109.5° |
| C15 | C16 | H16A | 108.5° | 109.5° |
| H15 | C15 | H15A | 108.5° | 109.4° |
| C18 | C17 | C16 | 117.1° | 109.4° |
| C18 | C17 | H17 | 107.0° | 109.5° |
| C18 | C17 | H17A | 107.0° | 109.5° |
| C17 | C18 | C19 | 113.3° | 109.5° |
| C17 | C18 | H18 | 108.2° | 109.5° |
| C17 | C18 | H18A | 108.2° | 109.4° |
| C16 | C17 | H17 | 107.0° | 109.5° |
| C16 | C17 | H17A | 107.0° | 109.4° |
| C17 | C16 | H16 | 108.4° | 109.5° |
| C17 | C16 | H16A | 108.5° | 109.4° |
| H17 | C17 | H17A | 111.8° | 109.5° |
| H16 | C16 | H16A | 110.5° | 109.5° |
| C19 | C18 | H18 | 108.2° | 109.5° |
| C19 | C18 | H18A | 108.2° | 109.4° |
| C18 | C19 | C14 | 102.3° | 109.4° |
| C18 | C19 | H19 | 111.9° | 109.5° |
| C18 | C19 | H19A | 111.9° | 109.5° |
| H18 | C18 | H18A | 110.7° | 109.5° |
| C14 | C19 | H19 | 111.9° | 109.5° |
| C14 | C19 | H19A | 111.9° | 109.5° |
| C19 | C14 | H14 | 102.6° | 109.5° |
| H19 | C19 | H19A | 106.9° | 109.4° |
| O1 | C12 | C11 | 118.5° | 120.0° |
| C12 | C11 | H11 | 111.5° | 109.5° |
| C12 | C11 | H11A | 111.5° | 109.5° |
| H11 | C11 | H11A | 107.3° | 109.5° |
| C2 | C1 | H1 | 119.8° | 119.6° |
| C1 | C2 | C3 | 119.2° | 121.0° |
| C1 | C2 | H2 | 120.4° | 119.5° |
| C3 | C2 | H2 | 120.4° | 119.5° |
| C2 | C3 | H3 | 119.5° | 120.1° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N1 | C6 | C5 | 0.5° | 0.1° |
| C7 | N1 | C6 | C3 | 179.9° | 180.0° |
| N1 | C7 | N2 | C8 | 179.6° | 180.0° |
| N1 | C7 | C8 | C10 | 179.7° | 180.0° |
| N1 | C7 | C8 | C9 | 0.3° | 0.0° |
| N1 | C7 | N2 | HN2 | 0.0° | 0.1° |
| N1 | C7 | N2 | HN2A | 120.0° | 180.0° |
| N1 | C6 | C5 | C4 | 179.8° | 180.0° |
| N1 | C6 | C5 | C3 | 179.6° | 180.0° |
| N1 | C6 | C5 | C9 | 0.2° | 0.1° |
| C6 | N1 | C7 | N2 | 179.9° | 180.0° |
| C6 | N1 | C7 | C8 | 0.5° | 0.0° |
| N1 | C6 | C3 | C2 | 179.8° | 180.0° |
| N1 | C6 | C3 | H3 | 0.2° | 0.0° |
| C12 | N3 | C14 | C13 | 174.0° | 180.0° |
| N3 | C12 | C11 | C10 | 116.2° | 180.0° |
| C12 | N3 | C13 | H13 | 180.0° | 90.0° |
| C12 | N3 | C13 | H13A | 60.0° | 30.0° |
| C12 | N3 | C13 | H13B | 60.0° | 150.0° |
| C12 | N3 | C14 | C15 | 123.4° | 120.0° |
| C12 | N3 | C14 | C19 | 104.7° | 120.0° |
| C12 | N3 | C14 | H14 | 6.1° | 0.0° |
| N3 | C12 | O1 | C11 | 171.3° | 180.0° |
| N3 | C12 | C11 | H11 | 3.7° | 60.0° |
| N3 | C12 | C11 | H11A | 123.7° | 60.0° |
| C14 | N3 | C13 | H13 | 6.3° | 90.0° |
| C14 | N3 | C13 | H13A | 113.6° | 150.0° |
| C14 | N3 | C13 | H13B | 126.3° | 30.0° |
| N3 | C14 | C15 | C19 | 135.6° | 119.9° |
| N3 | C14 | C15 | H14 | 111.5° | 120.0° |
| N3 | C14 | C15 | C16 | 152.7° | 180.0° |
| N3 | C14 | C15 | H15 | 32.7° | 59.9° |
| N3 | C14 | C15 | H15A | 87.4° | 60.0° |
| N3 | C14 | C19 | C18 | 152.9° | 180.0° |
| N3 | C14 | C19 | H14 | 109.7° | 119.9° |
| N3 | C14 | C19 | H19 | 32.8° | 60.0° |
| N3 | C14 | C19 | H19A | 87.2° | 60.0° |
| C14 | N3 | C12 | O1 | 2.6° | 0.0° |
| C14 | N3 | C12 | C11 | 168.7° | 180.0° |
| N3 | C13 | H13 | H13A | 120.0° | 120.0° |
| N3 | C13 | H13 | H13B | 120.0° | 120.0° |
| N3 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | N3 | C14 | C15 | 50.7° | 60.0° |
| C13 | N3 | C14 | C19 | 81.3° | 60.0° |
| C13 | N3 | C14 | H14 | 168.0° | 180.0° |
| C13 | N3 | C12 | O1 | 177.2° | 180.0° |
| C13 | N3 | C12 | C11 | 5.9° | 0.0° |
| C5 | C4 | C1 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C9 | 179.6° | 179.9° |
| C4 | C5 | C6 | C3 | 0.5° | 0.1° |
| C4 | C5 | C9 | C8 | 179.6° | 180.0° |
| C4 | C5 | C9 | H9 | 0.3° | 0.1° |
| C5 | C4 | C1 | C2 | 0.3° | 0.1° |
| C5 | C4 | C1 | H1 | 179.7° | 180.0° |
| C1 | C4 | C5 | C6 | 0.4° | 0.1° |
| C1 | C4 | C5 | C9 | 180.0° | 180.0° |
| C4 | C1 | C2 | H1 | 180.0° | 179.9° |
| C4 | C1 | C2 | C3 | 0.3° | 0.1° |
| C4 | C1 | C2 | H2 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C9 | 0.0° | 0.1° |
| H4 | C4 | C1 | C2 | 179.7° | 180.0° |
| H4 | C4 | C1 | H1 | 0.3° | 0.1° |
| C6 | C5 | C9 | C8 | 0.0° | 0.1° |
| C6 | C5 | C9 | H9 | 180.0° | 180.0° |
| C5 | C6 | C3 | C2 | 0.6° | 0.1° |
| C5 | C6 | C3 | H3 | 179.4° | 180.0° |
| C9 | C5 | C6 | C3 | 179.8° | 180.0° |
| C5 | C9 | C8 | C7 | 0.0° | 0.0° |
| C5 | C9 | C8 | C10 | 179.5° | 180.0° |
| C5 | C9 | C8 | H9 | 180.0° | 179.9° |
| C6 | C3 | C2 | C1 | 0.5° | 0.1° |
| C6 | C3 | C2 | H3 | 180.0° | 180.0° |
| C6 | C3 | C2 | H2 | 179.5° | 180.0° |
| N2 | C7 | C8 | C10 | 0.7° | 0.0° |
| N2 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| C7 | C8 | C10 | C9 | 179.4° | 180.0° |
| C7 | C8 | C10 | C11 | 107.3° | 80.0° |
| C7 | C8 | C10 | H10 | 132.7° | 40.0° |
| C7 | C8 | C10 | H10A | 12.7° | 160.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | N2 | HN2 | 179.6° | 179.9° |
| C8 | C7 | N2 | HN2A | 59.7° | 0.1° |
| C8 | C10 | C11 | H10 | 120.0° | 120.0° |
| C8 | C10 | C11 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10A | 117.6° | 120.0° |
| C8 | C10 | C11 | C12 | 24.6° | 180.0° |
| C8 | C10 | C11 | H11 | 95.3° | 60.0° |
| C8 | C10 | C11 | H11A | 144.6° | 60.0° |
| C10 | C8 | C9 | H9 | 0.5° | 0.0° |
| C9 | C8 | C10 | C11 | 73.3° | 100.0° |
| C9 | C8 | C10 | H10 | 46.7° | 140.0° |
| C9 | C8 | C10 | H10A | 166.7° | 20.0° |
| C11 | C10 | H10 | H10A | 117.6° | 120.0° |
| C10 | C11 | C12 | O1 | 55.4° | 0.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 122.5° | 120.0° |
| H10 | C10 | C11 | C12 | 144.6° | 60.0° |
| H10 | C10 | C11 | H11 | 24.7° | 180.0° |
| H10 | C10 | C11 | H11A | 95.4° | 60.0° |
| H10A | C10 | C11 | C12 | 95.4° | 60.0° |
| H10A | C10 | C11 | H11 | 144.7° | 60.0° |
| H10A | C10 | C11 | H11A | 24.6° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 121.2° | 120.0° |
| C14 | C15 | C16 | C17 | 47.2° | 60.0° |
| C14 | C15 | C16 | H16 | 72.8° | 60.0° |
| C14 | C15 | C16 | H16A | 167.2° | 180.0° |
| C15 | C14 | C19 | C18 | 74.6° | 60.0° |
| C15 | C14 | C19 | H14 | 117.7° | 120.1° |
| C15 | C14 | C19 | H19 | 165.4° | 180.0° |
| C15 | C14 | C19 | H19A | 45.4° | 60.0° |
| C16 | C15 | H15 | H15A | 121.2° | 120.0° |
| C15 | C16 | C17 | C18 | 35.0° | 60.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | C17 | H17 | 85.1° | 180.0° |
| C15 | C16 | C17 | H17A | 155.0° | 60.0° |
| C15 | C16 | H16 | H16A | 118.8° | 120.0° |
| C16 | C15 | C14 | C19 | 71.8° | 60.0° |
| C16 | C15 | C14 | H14 | 41.2° | 60.0° |
| H15 | C15 | C16 | C17 | 167.2° | 60.0° |
| H15 | C15 | C16 | H16 | 47.2° | 179.9° |
| H15 | C15 | C16 | H16A | 72.8° | 60.0° |
| H15 | C15 | C14 | C19 | 168.3° | 60.0° |
| H15 | C15 | C14 | H14 | 78.8° | 180.0° |
| H15A | C15 | C16 | C17 | 72.8° | 180.0° |
| H15A | C15 | C16 | H16 | 167.2° | 60.0° |
| H15A | C15 | C16 | H16A | 47.2° | 60.0° |
| H15A | C15 | C14 | C19 | 48.2° | 180.0° |
| H15A | C15 | C14 | H14 | 161.2° | 60.0° |
| C18 | C17 | C16 | H17 | 120.0° | 120.0° |
| C18 | C17 | C16 | H17A | 120.0° | 120.0° |
| C18 | C17 | H17 | H17A | 116.9° | 120.0° |
| C18 | C17 | C16 | H16 | 85.0° | 60.0° |
| C18 | C17 | C16 | H16A | 155.0° | 180.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.1° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 118.5° | 120.0° |
| C17 | C18 | C19 | C14 | 55.6° | 60.0° |
| C17 | C18 | C19 | H19 | 175.6° | 179.9° |
| C17 | C18 | C19 | H19A | 64.3° | 60.0° |
| C16 | C17 | H17 | H17A | 116.8° | 120.0° |
| C17 | C16 | H16 | H16A | 118.7° | 120.0° |
| C16 | C17 | C18 | C19 | 40.1° | 60.0° |
| C16 | C17 | C18 | H18 | 79.9° | 60.0° |
| C16 | C17 | C18 | H18A | 160.1° | 180.0° |
| H17 | C17 | C16 | H16 | 154.9° | 60.0° |
| H17 | C17 | C16 | H16A | 35.0° | 60.0° |
| H17 | C17 | C18 | C19 | 79.9° | 180.0° |
| H17 | C17 | C18 | H18 | 160.1° | 60.0° |
| H17 | C17 | C18 | H18A | 40.1° | 60.0° |
| H17A | C17 | C16 | H16 | 35.0° | 180.0° |
| H17A | C17 | C16 | H16A | 85.0° | 60.0° |
| H17A | C17 | C18 | C19 | 160.1° | 60.0° |
| H17A | C17 | C18 | H18 | 40.1° | 180.0° |
| H17A | C17 | C18 | H18A | 79.9° | 60.0° |
| C19 | C18 | H18 | H18A | 118.4° | 120.0° |
| C18 | C19 | C14 | H19 | 120.0° | 120.0° |
| C18 | C19 | C14 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 122.9° | 120.0° |
| C18 | C19 | C14 | H14 | 43.1° | 60.1° |
| H18 | C18 | C19 | C14 | 64.4° | 60.0° |
| H18 | C18 | C19 | H19 | 55.6° | 60.0° |
| H18 | C18 | C19 | H19A | 175.7° | 179.9° |
| H18A | C18 | C19 | C14 | 175.7° | 180.0° |
| H18A | C18 | C19 | H19 | 64.4° | 60.0° |
| H18A | C18 | C19 | H19A | 55.7° | 60.0° |
| C14 | C19 | H19 | H19A | 122.9° | 120.0° |
| H19 | C19 | C14 | H14 | 76.9° | 59.9° |
| H19A | C19 | C14 | H14 | 163.1° | 179.9° |
| O1 | C12 | C11 | H11 | 175.4° | 120.0° |
| O1 | C12 | C11 | H11A | 64.6° | 120.1° |
| C12 | C11 | H11 | H11A | 122.4° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
