RJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.39Å | 1.40Å | |
| C3 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| C5 | N11 | sing | 1.32Å | 1.33Å | Aromatic |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O9 | sing | 1.43Å | 1.43Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| N11 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.38Å | |
| C12 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| N13 | C21 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.21Å | |
| C21 | N23 | sing | 1.35Å | 1.35Å | |
| N23 | C25 | sing | 1.39Å | 1.39Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | 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 | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 123.4° | 120.0° |
| N2 | C1 | H11C | 109.5° | 109.5° |
| N2 | C1 | H12C | 109.4° | 109.4° |
| N2 | C1 | H13C | 109.5° | 109.5° |
| C1 | N2 | H2 | 105.9° | 120.0° |
| N2 | C3 | N4 | 122.3° | 120.7° |
| N2 | C3 | C25 | 120.3° | 120.7° |
| C3 | N2 | H2 | 105.9° | 120.0° |
| N4 | C3 | C25 | 117.4° | 118.7° |
| C3 | N4 | C5 | 122.4° | 120.9° |
| C3 | C25 | C12 | 118.8° | 118.7° |
| C3 | C25 | N23 | 134.3° | 134.4° |
| N4 | C5 | O6 | 117.4° | 118.9° |
| N4 | C5 | N11 | 121.3° | 122.1° |
| O6 | C5 | N11 | 121.3° | 118.9° |
| C5 | O6 | C7 | 112.7° | 117.0° |
| C5 | N11 | C12 | 120.4° | 120.6° |
| O6 | C7 | C8 | 109.8° | 109.4° |
| O6 | C7 | H71C | 109.4° | 109.4° |
| O6 | C7 | H72C | 109.4° | 109.5° |
| C7 | C8 | O9 | 108.1° | 109.5° |
| C8 | C7 | H71C | 109.4° | 109.5° |
| C8 | C7 | H72C | 109.4° | 109.5° |
| C7 | C8 | H81C | 109.8° | 109.5° |
| C7 | C8 | H82C | 109.8° | 109.5° |
| C8 | O9 | C10 | 118.2° | 114.0° |
| O9 | C8 | H81C | 109.8° | 109.5° |
| O9 | C8 | H82C | 109.8° | 109.5° |
| O9 | C10 | H101 | 109.5° | 109.5° |
| O9 | C10 | H102 | 109.5° | 109.5° |
| O9 | C10 | H103 | 109.5° | 109.5° |
| N11 | C12 | N13 | 133.3° | 134.1° |
| N11 | C12 | C25 | 119.7° | 119.0° |
| N13 | C12 | C25 | 107.0° | 106.9° |
| C12 | N13 | C14 | 127.0° | 125.7° |
| C12 | N13 | C21 | 107.9° | 108.7° |
| C12 | C25 | N23 | 106.9° | 106.9° |
| C14 | N13 | C21 | 125.0° | 125.7° |
| N13 | C14 | C15 | 115.6° | 109.5° |
| N13 | C14 | H141 | 107.9° | 109.5° |
| N13 | C14 | H142 | 107.9° | 109.4° |
| N13 | C21 | O22 | 123.7° | 125.2° |
| N13 | C21 | N23 | 110.8° | 109.6° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C14 | C15 | C20 | 118.7° | 120.0° |
| C15 | C14 | H141 | 107.9° | 109.5° |
| C15 | C14 | H142 | 107.9° | 109.5° |
| C16 | C15 | C20 | 120.4° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C15 | C20 | C19 | 119.6° | 120.0° |
| C15 | C20 | H20 | 120.2° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| O22 | C21 | N23 | 125.4° | 125.2° |
| C21 | N23 | C25 | 107.3° | 108.0° |
| C21 | N23 | H23 | 126.3° | 126.1° |
| C25 | N23 | H23 | 126.3° | 125.9° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | H2 | 121.9° | 180.0° |
| C1 | N2 | C3 | N4 | 14.0° | 0.0° |
| C1 | N2 | C3 | C25 | 166.8° | 179.7° |
| N2 | C1 | H11C | H12C | 120.0° | 120.0° |
| N2 | C1 | H11C | H13C | 120.0° | 120.0° |
| N2 | C1 | H12C | H13C | 120.0° | 120.0° |
| N2 | C3 | N4 | C25 | 179.2° | 179.8° |
| N2 | C3 | N4 | C5 | 179.1° | 180.0° |
| N2 | C3 | C25 | C12 | 179.8° | 179.7° |
| N2 | C3 | C25 | N23 | 1.1° | 0.6° |
| C3 | N2 | C1 | H11C | 180.0° | 60.0° |
| C3 | N2 | C1 | H12C | 60.0° | 60.0° |
| C3 | N2 | C1 | H13C | 60.0° | 180.0° |
| C3 | N4 | C5 | O6 | 179.5° | 180.0° |
| C3 | N4 | C5 | N11 | 0.9° | 0.0° |
| N4 | C3 | C25 | C12 | 1.0° | 0.5° |
| N4 | C3 | C25 | N23 | 179.7° | 179.6° |
| N4 | C3 | N2 | H2 | 107.9° | 180.0° |
| C25 | C3 | N4 | C5 | 0.2° | 0.2° |
| C3 | C25 | C12 | N11 | 1.5° | 0.5° |
| C3 | C25 | C12 | N13 | 178.5° | 179.7° |
| C3 | C25 | C12 | N23 | 179.0° | 179.3° |
| C3 | C25 | N23 | C21 | 177.9° | 179.6° |
| C25 | C3 | N2 | H2 | 71.3° | 0.2° |
| C3 | C25 | N23 | H23 | 2.1° | 0.6° |
| N4 | C5 | O6 | N11 | 179.6° | 180.0° |
| N4 | C5 | O6 | C7 | 175.3° | 0.0° |
| N4 | C5 | N11 | C12 | 0.4° | 0.0° |
| C5 | O6 | C7 | C8 | 104.6° | 180.0° |
| O6 | C5 | N11 | C12 | 180.0° | 180.0° |
| C5 | O6 | C7 | H71C | 15.5° | 60.0° |
| C5 | O6 | C7 | H72C | 135.4° | 60.0° |
| N11 | C5 | O6 | C7 | 5.1° | 180.0° |
| C5 | N11 | C12 | N13 | 179.2° | 180.0° |
| C5 | N11 | C12 | C25 | 0.8° | 0.3° |
| O6 | C7 | C8 | H71C | 120.1° | 120.0° |
| O6 | C7 | C8 | H72C | 120.0° | 120.0° |
| O6 | C7 | C8 | O9 | 129.7° | 65.0° |
| O6 | C7 | H71C | H72C | 119.8° | 120.0° |
| O6 | C7 | C8 | H81C | 110.5° | 175.0° |
| O6 | C7 | C8 | H82C | 9.9° | 55.0° |
| C7 | C8 | O9 | H81C | 119.8° | 120.0° |
| C7 | C8 | O9 | H82C | 119.8° | 120.0° |
| C7 | C8 | O9 | C10 | 176.2° | 180.0° |
| C8 | C7 | H71C | H72C | 119.9° | 120.1° |
| C7 | C8 | H81C | H82C | 120.6° | 120.0° |
| O9 | C8 | C7 | H71C | 9.6° | 55.0° |
| O9 | C8 | C7 | H72C | 110.3° | 175.0° |
| O9 | C8 | H81C | H82C | 120.6° | 120.0° |
| C8 | O9 | C10 | H101 | 180.0° | 60.1° |
| C8 | O9 | C10 | H102 | 60.0° | 180.0° |
| C8 | O9 | C10 | H103 | 60.0° | 60.0° |
| C10 | O9 | C8 | H81C | 56.4° | 60.0° |
| C10 | O9 | C8 | H82C | 64.0° | 60.0° |
| O9 | C10 | H101 | H102 | 120.0° | 119.9° |
| O9 | C10 | H101 | H103 | 120.0° | 120.1° |
| O9 | C10 | H102 | H103 | 120.0° | 120.0° |
| N11 | C12 | N13 | C25 | 180.0° | 179.7° |
| N11 | C12 | N13 | C14 | 4.1° | 0.0° |
| N11 | C12 | N13 | C21 | 179.9° | 180.0° |
| N11 | C12 | C25 | N23 | 179.5° | 179.8° |
| C12 | N13 | C14 | C21 | 175.1° | 180.0° |
| C12 | N13 | C14 | C15 | 77.9° | 90.0° |
| C12 | N13 | C21 | O22 | 179.2° | 179.9° |
| C12 | N13 | C21 | N23 | 0.7° | 0.1° |
| N13 | C12 | C25 | N23 | 0.5° | 0.4° |
| C12 | N13 | C14 | H141 | 161.3° | 149.9° |
| C12 | N13 | C14 | H142 | 43.0° | 30.0° |
| C25 | C12 | N13 | C14 | 175.9° | 179.7° |
| C25 | C12 | N13 | C21 | 0.1° | 0.3° |
| C12 | C25 | N23 | C21 | 0.9° | 0.4° |
| C12 | C25 | N23 | H23 | 179.1° | 179.8° |
| N13 | C14 | C15 | H141 | 120.9° | 120.0° |
| N13 | C14 | C15 | H142 | 120.9° | 120.0° |
| N13 | C14 | C15 | C16 | 58.9° | 90.0° |
| N13 | C14 | C15 | C20 | 122.7° | 90.2° |
| C14 | N13 | C21 | O22 | 3.3° | 0.1° |
| C14 | N13 | C21 | N23 | 176.6° | 180.0° |
| N13 | C14 | H141 | H142 | 117.2° | 119.9° |
| C21 | N13 | C14 | C15 | 107.0° | 90.0° |
| N13 | C21 | O22 | N23 | 180.0° | 179.9° |
| N13 | C21 | N23 | C25 | 1.1° | 0.2° |
| C21 | N13 | C14 | H141 | 13.9° | 30.0° |
| C21 | N13 | C14 | H142 | 132.1° | 150.0° |
| N13 | C21 | N23 | H23 | 179.0° | 180.0° |
| C14 | C15 | C16 | C20 | 178.5° | 179.8° |
| C14 | C15 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | C20 | C19 | 179.4° | 179.8° |
| C15 | C14 | H141 | H142 | 117.2° | 120.0° |
| C14 | C15 | C16 | H16 | 0.5° | 0.0° |
| C14 | C15 | C20 | H20 | 0.5° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C16 | C15 | C20 | C19 | 0.9° | 0.4° |
| C16 | C15 | C14 | H141 | 179.7° | 30.0° |
| C16 | C15 | C14 | H142 | 62.0° | 150.0° |
| C16 | C15 | C20 | H20 | 179.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.2° | 179.9° |
| C20 | C15 | C16 | C17 | 1.0° | 0.2° |
| C15 | C20 | C19 | C18 | 0.7° | 0.4° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C15 | C14 | H141 | 1.8° | 149.8° |
| C20 | C15 | C14 | H142 | 116.5° | 29.8° |
| C20 | C15 | C16 | H16 | 179.0° | 179.8° |
| C15 | C20 | C19 | H19 | 179.3° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.6° | 0.2° |
| C18 | C17 | C16 | H16 | 179.2° | 179.9° |
| C17 | C18 | C19 | H19 | 179.4° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 179.3° | 179.7° |
| C19 | C18 | C17 | H17 | 179.4° | 180.0° |
| C20 | C19 | C18 | H18 | 179.4° | 179.8° |
| O22 | C21 | N23 | C25 | 178.9° | 179.7° |
| O22 | C21 | N23 | H23 | 1.1° | 0.1° |
| C21 | N23 | C25 | H23 | 180.0° | 179.8° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | N2 | H2 | 58.1° | 120.0° |
| H12C | C1 | N2 | H2 | 61.9° | 120.0° |
| H13C | C1 | N2 | H2 | 178.1° | 0.0° |
| H71C | C7 | C8 | H81C | 129.4° | 65.0° |
| H71C | C7 | C8 | H82C | 110.2° | 175.0° |
| H72C | C7 | C8 | H81C | 9.5° | 55.0° |
| H72C | C7 | C8 | H82C | 129.9° | 65.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 0.8° | 0.0° |
| H20 | C20 | C19 | H19 | 0.8° | 0.1° |
| H17 | C17 | C18 | H18 | 0.6° | 0.1° |
| H18 | C18 | C19 | H19 | 0.6° | 0.0° |
