893
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.54Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.54Å | Aromatic |
| C2 | O27 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | O22 | sing | 1.36Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C8 | C14 | sing | 1.48Å | 1.48Å | |
| C8 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | N16 | sing | 1.33Å | 1.37Å | Aromatic |
| C14 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | O36 | sing | 1.35Å | 1.41Å | |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C34 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| O27 | C28 | sing | 1.43Å | 1.41Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C34 | N35 | trip | 1.14Å | 1.15Å | |
| O36 | C37 | sing | 1.43Å | 1.42Å | |
| C37 | C7 | sing | 1.53Å | 1.53Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | C3 | 114.5° | 120.0° |
| C1 | C2 | O27 | 125.1° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | C5 | 121.5° | 120.0° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C3 | C2 | O27 | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | C9 | 121.6° | 120.0° |
| C2 | O27 | C28 | 116.2° | 106.8° |
| C4 | C3 | C9 | 118.4° | 120.0° |
| C3 | C4 | C5 | 122.6° | 120.0° |
| C3 | C4 | H4 | 118.7° | 120.0° |
| C3 | C9 | N1 | 111.6° | 109.4° |
| C3 | C9 | H91 | 108.8° | 109.4° |
| C3 | C9 | H92 | 108.3° | 109.5° |
| C5 | C4 | H4 | 118.7° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | O22 | 116.3° | 120.0° |
| C6 | C5 | O22 | 122.6° | 120.0° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C5 | O22 | C23 | 114.9° | 106.8° |
| N1 | C9 | H91 | 108.8° | 109.5° |
| N1 | C9 | H92 | 108.3° | 109.5° |
| C9 | N1 | C8 | 122.2° | 119.9° |
| C9 | N1 | HN1 | 118.9° | 120.1° |
| H91 | C9 | H92 | 111.1° | 109.5° |
| C8 | N1 | HN1 | 118.9° | 120.0° |
| N1 | C8 | C14 | 114.2° | 120.0° |
| N1 | C8 | O1 | 122.3° | 120.0° |
| C14 | C8 | O1 | 123.5° | 120.0° |
| C8 | C14 | N16 | 120.0° | 119.5° |
| C8 | C14 | C20 | 118.0° | 119.5° |
| N16 | C14 | C20 | 122.0° | 121.0° |
| C14 | N16 | C17 | 119.7° | 121.7° |
| C14 | C20 | C19 | 118.3° | 119.4° |
| C14 | C20 | H20 | 120.9° | 120.3° |
| N16 | C17 | C18 | 121.0° | 120.5° |
| N16 | C17 | O36 | 119.1° | 119.7° |
| C18 | C17 | O36 | 120.0° | 119.8° |
| C17 | C18 | C19 | 119.3° | 119.0° |
| C17 | C18 | C34 | 121.3° | 120.5° |
| C17 | O36 | C37 | 116.3° | 106.8° |
| C19 | C18 | C34 | 119.4° | 120.5° |
| C18 | C19 | C20 | 119.7° | 118.4° |
| C18 | C19 | H19 | 120.1° | 120.7° |
| C18 | C34 | N35 | 178.0° | 180.0° |
| C20 | C19 | H19 | 120.1° | 120.8° |
| C19 | C20 | H20 | 120.8° | 120.3° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.4° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| O27 | C28 | H281 | 109.5° | 109.4° |
| O27 | C28 | H282 | 109.4° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| O36 | C37 | C7 | 108.4° | 109.5° |
| O36 | C37 | H371 | 109.8° | 109.5° |
| O36 | C37 | H372 | 110.1° | 109.5° |
| C7 | C37 | H371 | 109.8° | 109.5° |
| C7 | C37 | H372 | 110.1° | 109.5° |
| C37 | C7 | H71 | 109.5° | 109.4° |
| C37 | C7 | H72 | 109.5° | 109.5° |
| C37 | C7 | H73 | 109.4° | 109.5° |
| H371 | C37 | H372 | 108.6° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | O27 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C1 | C2 | C3 | C9 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C1 | C2 | O27 | C28 | 71.3° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | O27 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O22 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.8° |
| H1 | C1 | C2 | O27 | 0.1° | 0.3° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C9 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C2 | C3 | C9 | N1 | 73.4° | 79.7° |
| C2 | C3 | C9 | H91 | 166.6° | 40.2° |
| C2 | C3 | C9 | H92 | 45.8° | 160.3° |
| C3 | C2 | O27 | C28 | 108.7° | 179.5° |
| O27 | C2 | C3 | C4 | 179.9° | 180.0° |
| O27 | C2 | C3 | C9 | 0.1° | 0.2° |
| C2 | O27 | C28 | H281 | 72.4° | 60.0° |
| C2 | O27 | C28 | H282 | 47.6° | 60.0° |
| C2 | O27 | C28 | H283 | 167.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O22 | 179.9° | 180.0° |
| C4 | C3 | C9 | N1 | 106.6° | 100.0° |
| C4 | C3 | C9 | H91 | 13.4° | 140.0° |
| C4 | C3 | C9 | H92 | 134.2° | 20.0° |
| C9 | C3 | C4 | C5 | 179.9° | 180.0° |
| C9 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C9 | N1 | H91 | 120.0° | 119.9° |
| C3 | C9 | N1 | H92 | 119.1° | 120.0° |
| C3 | C9 | H91 | H92 | 119.1° | 120.0° |
| C3 | C9 | N1 | C8 | 131.0° | 180.0° |
| C3 | C9 | N1 | HN1 | 49.0° | 0.0° |
| C4 | C5 | C6 | O22 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | O22 | C23 | 97.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | O22 | 0.1° | 0.0° |
| C6 | C5 | O22 | C23 | 82.4° | 0.0° |
| O22 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | O22 | C23 | H231 | 135.7° | 180.0° |
| C5 | O22 | C23 | H232 | 15.7° | 60.0° |
| C5 | O22 | C23 | H233 | 104.3° | 60.0° |
| N1 | C9 | H91 | H92 | 119.1° | 120.1° |
| C9 | N1 | C8 | HN1 | 180.0° | 179.9° |
| C9 | N1 | C8 | C14 | 179.9° | 180.0° |
| C9 | N1 | C8 | O1 | 0.0° | 0.0° |
| H91 | C9 | N1 | C8 | 11.0° | 60.0° |
| H91 | C9 | N1 | HN1 | 169.0° | 119.9° |
| H92 | C9 | N1 | C8 | 109.9° | 60.0° |
| H92 | C9 | N1 | HN1 | 70.1° | 120.0° |
| N1 | C8 | C14 | O1 | 179.9° | 180.0° |
| N1 | C8 | C14 | N16 | 0.1° | 0.0° |
| N1 | C8 | C14 | C20 | 179.9° | 180.0° |
| HN1 | N1 | C8 | C14 | 0.1° | 0.0° |
| HN1 | N1 | C8 | O1 | 180.0° | 180.0° |
| C8 | C14 | N16 | C20 | 179.8° | 180.0° |
| C8 | C14 | N16 | C17 | 179.7° | 180.0° |
| C8 | C14 | C20 | C19 | 179.8° | 180.0° |
| C8 | C14 | C20 | H20 | 0.3° | 0.1° |
| O1 | C8 | C14 | N16 | 179.8° | 180.0° |
| O1 | C8 | C14 | C20 | 0.0° | 0.0° |
| C14 | N16 | C17 | C18 | 0.0° | 0.3° |
| C14 | N16 | C17 | O36 | 179.9° | 179.9° |
| N16 | C14 | C20 | C19 | 0.0° | 0.0° |
| N16 | C14 | C20 | H20 | 180.0° | 179.9° |
| C20 | C14 | N16 | C17 | 0.0° | 0.0° |
| C14 | C20 | C19 | C18 | 0.1° | 0.2° |
| C14 | C20 | C19 | H20 | 180.0° | 179.9° |
| C14 | C20 | C19 | H19 | 179.9° | 180.0° |
| N16 | C17 | C18 | O36 | 179.9° | 179.7° |
| N16 | C17 | C18 | C19 | 0.1° | 0.5° |
| N16 | C17 | C18 | C34 | 179.9° | 180.0° |
| N16 | C17 | O36 | C37 | 3.7° | 0.0° |
| C17 | C18 | C19 | C34 | 180.0° | 179.5° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C17 | C18 | C34 | N35 | 160.8° | 118.1° |
| C18 | C17 | O36 | C37 | 176.4° | 179.7° |
| O36 | C17 | C18 | C19 | 180.0° | 179.8° |
| O36 | C17 | C18 | C34 | 0.0° | 0.3° |
| C17 | O36 | C37 | C7 | 96.5° | 180.0° |
| C17 | O36 | C37 | H371 | 143.5° | 60.0° |
| C17 | O36 | C37 | H372 | 23.9° | 60.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C19 | C18 | C34 | N35 | 19.2° | 61.4° |
| C34 | C18 | C19 | C20 | 179.9° | 180.0° |
| C34 | C18 | C19 | H19 | 0.1° | 0.2° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| O22 | C23 | H231 | H232 | 120.0° | 120.0° |
| O22 | C23 | H231 | H233 | 120.0° | 119.9° |
| O22 | C23 | H232 | H233 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.0° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 120.1° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| O36 | C37 | C7 | H371 | 120.0° | 120.0° |
| O36 | C37 | C7 | H372 | 120.4° | 120.0° |
| O36 | C37 | H371 | H372 | 120.5° | 120.0° |
| O36 | C37 | C7 | H71 | 25.8° | 60.0° |
| O36 | C37 | C7 | H72 | 145.8° | 180.0° |
| O36 | C37 | C7 | H73 | 94.3° | 60.0° |
| C7 | C37 | H371 | H372 | 120.4° | 120.0° |
| C37 | C7 | H71 | H72 | 120.0° | 120.0° |
| C37 | C7 | H71 | H73 | 120.0° | 120.0° |
| C37 | C7 | H72 | H73 | 120.0° | 120.0° |
| H371 | C37 | C7 | H71 | 94.2° | 180.0° |
| H371 | C37 | C7 | H72 | 25.8° | 60.0° |
| H371 | C37 | C7 | H73 | 145.7° | 60.0° |
| H372 | C37 | C7 | H71 | 146.2° | 60.0° |
| H372 | C37 | C7 | H72 | 93.8° | 60.0° |
| H372 | C37 | C7 | H73 | 26.2° | NaN° |
| H71 | C7 | H72 | H73 | 120.0° | 120.1° |
