877
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C2 | O27 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | O22 | sing | 1.36Å | 1.42Å | |
| C6 | BR | sing | 1.89Å | 1.90Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | N13 | sing | 1.35Å | 1.36Å | |
| C10 | O15 | doub | 1.21Å | 1.23Å | |
| N13 | C14 | sing | 1.39Å | 1.37Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C14 | N16 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | O36 | sing | 1.36Å | 1.40Å | |
| C18 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | C34 | sing | 1.43Å | 1.45Å | |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | N33 | sing | 1.39Å | 1.37Å | |
| 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 | 1.43Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N33 | H332 | sing | 0.97Å | 1.00Å | |
| C34 | N1 | trip | 1.14Å | 1.16Å | |
| O36 | C37 | sing | 1.43Å | 1.43Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C38 | H383 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | O27 | 123.4° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | BR | 117.5° | 120.0° |
| C3 | C2 | O27 | 117.5° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | C9 | 121.8° | 120.0° |
| C2 | O27 | C28 | 117.8° | 106.8° |
| C4 | C3 | C9 | 118.5° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C3 | C4 | H4 | 119.1° | 120.0° |
| C3 | C9 | C10 | 111.3° | 109.5° |
| C3 | C9 | H91 | 108.9° | 109.4° |
| C3 | C9 | H92 | 108.5° | 109.5° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 117.9° | 120.0° |
| C4 | C5 | O22 | 120.4° | 120.0° |
| C6 | C5 | O22 | 121.7° | 120.0° |
| C5 | C6 | BR | 121.9° | 120.0° |
| C5 | O22 | C23 | 114.7° | 106.8° |
| C10 | C9 | H91 | 108.9° | 109.5° |
| C10 | C9 | H92 | 108.5° | 109.5° |
| C9 | C10 | N13 | 112.4° | 120.0° |
| C9 | C10 | O15 | 120.6° | 120.0° |
| H91 | C9 | H92 | 110.9° | 109.4° |
| N13 | C10 | O15 | 127.0° | 120.0° |
| C10 | N13 | C14 | 130.6° | 120.0° |
| C10 | N13 | HN13 | 114.7° | 120.0° |
| C14 | N13 | HN13 | 114.7° | 120.0° |
| N13 | C14 | N16 | 112.8° | 119.4° |
| N13 | C14 | C20 | 125.7° | 119.4° |
| N16 | C14 | C20 | 121.5° | 121.2° |
| C14 | N16 | C17 | 120.3° | 121.9° |
| C14 | C20 | C19 | 119.4° | 119.3° |
| C14 | C20 | H20 | 120.3° | 120.4° |
| N16 | C17 | C18 | 121.3° | 120.6° |
| N16 | C17 | O36 | 119.7° | 119.7° |
| C18 | C17 | O36 | 119.0° | 119.7° |
| C17 | C18 | C19 | 118.7° | 118.8° |
| C17 | C18 | C34 | 120.8° | 120.6° |
| C17 | O36 | C37 | 116.3° | 106.8° |
| C19 | C18 | C34 | 120.5° | 120.6° |
| C18 | C19 | C20 | 118.7° | 118.2° |
| C18 | C19 | N33 | 122.7° | 120.9° |
| C18 | C34 | N1 | 178.8° | 180.0° |
| C20 | C19 | N33 | 118.6° | 120.9° |
| C19 | C20 | H20 | 120.3° | 120.3° |
| C19 | N33 | H331 | 109.5° | 120.0° |
| C19 | N33 | H332 | 109.5° | 120.0° |
| O22 | C23 | H231 | 109.5° | 109.4° |
| O22 | C23 | H232 | 109.4° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.4° |
| O27 | C28 | H281 | 109.5° | 109.5° |
| O27 | C28 | H282 | 109.5° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.4° |
| H331 | N33 | H332 | 109.5° | 120.0° |
| O36 | C37 | C38 | 113.0° | 109.5° |
| O36 | C37 | H371 | 108.3° | 109.5° |
| O36 | C37 | H372 | 107.6° | 109.5° |
| C38 | C37 | H371 | 108.3° | 109.4° |
| C38 | C37 | H372 | 107.5° | 109.4° |
| C37 | C38 | H381 | 109.5° | 109.5° |
| C37 | C38 | H382 | 109.5° | 109.5° |
| C37 | C38 | H383 | 109.4° | 109.5° |
| H371 | C37 | H372 | 112.2° | 109.5° |
| H381 | C38 | H382 | 109.4° | 109.4° |
| H381 | C38 | H383 | 109.5° | 109.4° |
| H382 | C38 | H383 | 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° | 179.8° |
| C1 | C2 | C3 | O27 | 179.7° | 179.6° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C1 | C2 | C3 | C9 | 179.6° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | BR | 179.9° | 179.8° |
| C1 | C2 | O27 | C28 | 36.5° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.5° |
| C6 | C1 | C2 | O27 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | BR | 180.0° | 180.0° |
| C1 | C6 | C5 | O22 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.7° |
| H1 | C1 | C2 | O27 | 0.1° | 0.2° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | BR | 0.0° | 0.0° |
| C2 | C3 | C4 | C9 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C2 | C3 | C9 | C10 | 91.8° | 84.7° |
| C2 | C3 | C9 | H91 | 28.2° | 35.3° |
| C2 | C3 | C9 | H92 | 148.9° | 155.3° |
| C3 | C2 | O27 | C28 | 143.8° | 179.5° |
| O27 | C2 | C3 | C4 | 179.9° | 179.9° |
| O27 | C2 | C3 | C9 | 0.1° | 0.3° |
| C2 | O27 | C28 | H281 | 96.3° | 60.0° |
| C2 | O27 | C28 | H282 | 143.7° | 60.0° |
| C2 | O27 | C28 | H283 | 23.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | O22 | 179.9° | 179.9° |
| C4 | C3 | C9 | C10 | 88.2° | 95.0° |
| C4 | C3 | C9 | H91 | 151.9° | 145.0° |
| C4 | C3 | C9 | H92 | 31.1° | 25.1° |
| C9 | C3 | C4 | C5 | 179.9° | 180.0° |
| C9 | C3 | C4 | H4 | 0.1° | 0.1° |
| C3 | C9 | C10 | H91 | 120.0° | 120.0° |
| C3 | C9 | C10 | H92 | 119.3° | 120.1° |
| C3 | C9 | H91 | H92 | 119.3° | 120.0° |
| C3 | C9 | C10 | N13 | 75.1° | 180.0° |
| C3 | C9 | C10 | O15 | 105.5° | 0.1° |
| C4 | C5 | C6 | O22 | 179.8° | 180.0° |
| C4 | C5 | C6 | BR | 179.8° | 180.0° |
| C4 | C5 | O22 | C23 | 102.7° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | O22 | 0.1° | 0.0° |
| C6 | C5 | O22 | C23 | 77.5° | 180.0° |
| O22 | C5 | C6 | BR | 0.0° | 0.0° |
| C5 | O22 | C23 | H231 | 96.2° | 60.0° |
| C5 | O22 | C23 | H232 | 143.8° | 60.0° |
| C5 | O22 | C23 | H233 | 23.8° | 180.0° |
| C10 | C9 | H91 | H92 | 119.3° | 120.0° |
| C9 | C10 | N13 | O15 | 179.4° | 179.9° |
| C9 | C10 | N13 | C14 | 179.2° | 174.7° |
| C9 | C10 | N13 | HN13 | 0.8° | 5.3° |
| H91 | C9 | C10 | N13 | 44.9° | 60.1° |
| H91 | C9 | C10 | O15 | 134.5° | 120.0° |
| H92 | C9 | C10 | N13 | 165.7° | 59.9° |
| H92 | C9 | C10 | O15 | 13.8° | 120.0° |
| C10 | N13 | C14 | HN13 | 180.0° | 179.9° |
| C10 | N13 | C14 | N16 | 164.0° | 5.2° |
| C10 | N13 | C14 | C20 | 16.4° | 174.8° |
| O15 | C10 | N13 | C14 | 0.2° | 5.2° |
| O15 | C10 | N13 | HN13 | 179.9° | 174.8° |
| N13 | C14 | N16 | C20 | 179.6° | 180.0° |
| N13 | C14 | N16 | C17 | 179.3° | 180.0° |
| N13 | C14 | C20 | C19 | 179.4° | 180.0° |
| N13 | C14 | C20 | H20 | 0.6° | 0.0° |
| HN13 | N13 | C14 | N16 | 16.0° | 174.7° |
| HN13 | N13 | C14 | C20 | 163.6° | 5.3° |
| C14 | N16 | C17 | C18 | 0.2° | 0.2° |
| C14 | N16 | C17 | O36 | 180.0° | 180.0° |
| N16 | C14 | C20 | C19 | 0.2° | 0.0° |
| N16 | C14 | C20 | H20 | 179.9° | 180.0° |
| C20 | C14 | N16 | C17 | 0.2° | 0.0° |
| C14 | C20 | C19 | C18 | 0.0° | 0.3° |
| C14 | C20 | C19 | H20 | 180.0° | 180.0° |
| C14 | C20 | C19 | N33 | 180.0° | 179.9° |
| N16 | C17 | C18 | O36 | 179.8° | 179.8° |
| N16 | C17 | C18 | C19 | 0.1° | 0.4° |
| N16 | C17 | C18 | C34 | 179.8° | 180.0° |
| N16 | C17 | O36 | C37 | 44.4° | 0.0° |
| C17 | C18 | C19 | C34 | 179.8° | 179.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.4° |
| C17 | C18 | C19 | N33 | 180.0° | 179.9° |
| C17 | C18 | C34 | N1 | 120.5° | 36.8° |
| C18 | C17 | O36 | C37 | 135.8° | 179.8° |
| O36 | C17 | C18 | C19 | 179.8° | 179.8° |
| O36 | C17 | C18 | C34 | 0.4° | 0.2° |
| C17 | O36 | C37 | C38 | 117.1° | 180.0° |
| C17 | O36 | C37 | H371 | 122.9° | 60.1° |
| C17 | O36 | C37 | H372 | 1.4° | 60.0° |
| C18 | C19 | C20 | N33 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C18 | C19 | N33 | H331 | 15.8° | 179.8° |
| C18 | C19 | N33 | H332 | 135.8° | 0.3° |
| C19 | C18 | C34 | N1 | 59.3° | 143.6° |
| C34 | C18 | C19 | C20 | 179.8° | 180.0° |
| C34 | C18 | C19 | N33 | 0.2° | 0.3° |
| C20 | C19 | N33 | H331 | 164.2° | 0.1° |
| C20 | C19 | N33 | H332 | 44.2° | 180.0° |
| N33 | C19 | C20 | H20 | 0.0° | 0.1° |
| C19 | N33 | H331 | H332 | 120.0° | 179.9° |
| O22 | C23 | H231 | H232 | 120.0° | 120.0° |
| O22 | C23 | H231 | H233 | 120.0° | 120.0° |
| 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° | 120.1° |
| O27 | C28 | H282 | H283 | 120.0° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| O36 | C37 | C38 | H371 | 120.0° | 120.0° |
| O36 | C37 | C38 | H372 | 118.5° | 120.0° |
| O36 | C37 | H371 | H372 | 118.6° | 120.1° |
| O36 | C37 | C38 | H381 | 0.9° | 60.0° |
| O36 | C37 | C38 | H382 | 119.1° | 60.0° |
| O36 | C37 | C38 | H383 | 120.9° | 180.0° |
| C38 | C37 | H371 | H372 | 118.6° | 119.9° |
| C37 | C38 | H381 | H382 | 120.0° | 120.0° |
| C37 | C38 | H381 | H383 | 120.0° | 120.0° |
| C37 | C38 | H382 | H383 | 120.0° | 120.1° |
| H371 | C37 | C38 | H381 | 119.1° | 60.0° |
| H371 | C37 | C38 | H382 | 120.9° | 180.0° |
| H371 | C37 | C38 | H383 | 0.9° | 60.0° |
| H372 | C37 | C38 | H381 | 119.4° | 180.0° |
| H372 | C37 | C38 | H382 | 0.6° | 60.1° |
| H372 | C37 | C38 | H383 | 120.6° | 60.0° |
| H381 | C38 | H382 | H383 | 120.0° | 119.9° |
