29R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.39Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.35Å | |
| N2 | C31 | sing | 1.46Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | |
| C5 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.26Å | |
| N7 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | CM7 | sing | 1.46Å | 1.47Å | |
| C8 | N9 | doub | 1.31Å | 1.36Å | Aromatic |
| N9 | C11 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | O16 | doub | 1.21Å | 1.25Å | |
| C15 | O17 | sing | 1.34Å | 1.26Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C33 | C34 | sing | 1.53Å | 1.54Å | |
| C34 | C35 | sing | 1.51Å | 1.52Å | |
| C35 | O36 | doub | 1.21Å | 1.26Å | |
| C35 | O37 | sing | 1.34Å | 1.26Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| CM7 | HM7 | sing | 1.09Å | 1.10Å | |
| CM7 | HM7A | sing | 1.09Å | 1.10Å | |
| CM7 | HM7B | sing | 1.09Å | 1.10Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O37 | H37 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 120.3° |
| N1 | C2 | N2 | 120.0° | 119.0° |
| N1 | C2 | N3 | 121.3° | 121.9° |
| C2 | N1 | HN1 | 119.7° | 119.9° |
| N1 | C6 | C5 | 117.4° | 118.4° |
| N1 | C6 | O6 | 120.2° | 120.8° |
| C6 | N1 | HN1 | 119.7° | 119.9° |
| N2 | C2 | N3 | 118.7° | 119.0° |
| C2 | N2 | C31 | 121.4° | 120.0° |
| C2 | N2 | HN2 | 119.3° | 120.0° |
| C2 | N3 | C4 | 119.1° | 121.0° |
| N2 | C31 | C32 | 112.6° | 109.5° |
| C31 | N2 | HN2 | 119.3° | 120.0° |
| N2 | C31 | H31 | 108.7° | 109.5° |
| N2 | C31 | H31A | 108.7° | 109.4° |
| N3 | C4 | C5 | 120.3° | 119.3° |
| N3 | C4 | N9 | 132.1° | 133.8° |
| C5 | C4 | N9 | 107.7° | 106.9° |
| C4 | C5 | C6 | 121.3° | 119.1° |
| C4 | C5 | N7 | 108.2° | 106.2° |
| C4 | N9 | C8 | 107.9° | 109.8° |
| C4 | N9 | C11 | 123.1° | 125.1° |
| C6 | C5 | N7 | 130.5° | 134.7° |
| C5 | C6 | O6 | 122.3° | 120.8° |
| C5 | N7 | C8 | 107.0° | 107.1° |
| C5 | N7 | CM7 | 128.2° | 126.4° |
| C8 | N7 | CM7 | 124.8° | 126.5° |
| N7 | C8 | N9 | 109.2° | 110.0° |
| N7 | C8 | H8 | 125.4° | 125.0° |
| N7 | CM7 | HM7 | 109.5° | 109.5° |
| N7 | CM7 | HM7A | 109.5° | 109.4° |
| N7 | CM7 | HM7B | 109.5° | 109.5° |
| C8 | N9 | C11 | 129.0° | 125.1° |
| N9 | C8 | H8 | 125.4° | 124.9° |
| N9 | C11 | C12 | 112.9° | 109.5° |
| N9 | C11 | H11 | 108.6° | 109.5° |
| N9 | C11 | H11A | 108.6° | 109.5° |
| C11 | C12 | C13 | 111.3° | 109.5° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C12 | C11 | H11A | 108.6° | 109.5° |
| C11 | C12 | H12 | 109.0° | 109.5° |
| C11 | C12 | H12A | 109.0° | 109.5° |
| C12 | C13 | C14 | 108.9° | 109.5° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H12A | 109.0° | 109.4° |
| C12 | C13 | H13 | 109.6° | 109.5° |
| C12 | C13 | H13A | 109.6° | 109.5° |
| C13 | C14 | C15 | 113.2° | 109.5° |
| C14 | C13 | H13 | 109.6° | 109.5° |
| C14 | C13 | H13A | 109.6° | 109.5° |
| C13 | C14 | H14 | 108.5° | 109.5° |
| C13 | C14 | H14A | 108.5° | 109.5° |
| C14 | C15 | O16 | 117.7° | 120.0° |
| C14 | C15 | O17 | 117.3° | 120.0° |
| C15 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | H14A | 108.5° | 109.5° |
| O16 | C15 | O17 | 125.1° | 120.0° |
| C15 | O17 | H17 | 109.5° | 117.0° |
| C31 | C32 | C33 | 106.8° | 109.5° |
| C32 | C31 | H31 | 108.7° | 109.5° |
| C32 | C31 | H31A | 108.6° | 109.4° |
| C31 | C32 | H32 | 110.1° | 109.5° |
| C31 | C32 | H32A | 110.2° | 109.4° |
| C32 | C33 | C34 | 113.3° | 109.5° |
| C33 | C32 | H32 | 110.1° | 109.5° |
| C33 | C32 | H32A | 110.1° | 109.5° |
| C32 | C33 | H33 | 108.5° | 109.5° |
| C32 | C33 | H33A | 108.5° | 109.5° |
| C33 | C34 | C35 | 107.8° | 109.5° |
| C34 | C33 | H33 | 108.5° | 109.5° |
| C34 | C33 | H33A | 108.5° | 109.5° |
| C33 | C34 | H34 | 109.8° | 109.5° |
| C33 | C34 | H34A | 109.9° | 109.5° |
| C34 | C35 | O36 | 118.3° | 120.0° |
| C34 | C35 | O37 | 119.5° | 120.0° |
| C35 | C34 | H34 | 109.9° | 109.4° |
| C35 | C34 | H34A | 109.9° | 109.5° |
| O36 | C35 | O37 | 122.1° | 120.0° |
| C35 | O37 | H37 | 109.5° | 117.0° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.4° |
| H33 | C33 | H33A | 109.4° | 109.5° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| HM7 | CM7 | HM7A | 109.5° | 109.4° |
| HM7 | CM7 | HM7B | 109.5° | 109.5° |
| HM7A | CM7 | HM7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 179.7° |
| N1 | C2 | N2 | N3 | 178.9° | 179.9° |
| N1 | C2 | N2 | C31 | 173.3° | 180.0° |
| N1 | C2 | N3 | C4 | 1.0° | 0.1° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | O6 | 179.4° | 180.0° |
| N1 | C2 | N2 | HN2 | 6.7° | 0.0° |
| C6 | N1 | C2 | N2 | 178.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.9° | 0.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | O6 | 180.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.5° | 180.0° |
| C2 | N2 | C31 | HN2 | 180.0° | 180.0° |
| N2 | C2 | N3 | C4 | 177.9° | 180.0° |
| C2 | N2 | C31 | C32 | 98.9° | 180.0° |
| N2 | C2 | N1 | HN1 | 2.0° | 0.3° |
| C2 | N2 | C31 | H31 | 140.6° | 60.0° |
| C2 | N2 | C31 | H31A | 21.6° | 60.0° |
| N3 | C2 | N2 | C31 | 5.6° | 0.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| C2 | N3 | C4 | N9 | 179.1° | 180.0° |
| N3 | C2 | N1 | HN1 | 179.1° | 179.7° |
| N3 | C2 | N2 | HN2 | 174.4° | 179.9° |
| N2 | C31 | C32 | H31 | 120.5° | 120.0° |
| N2 | C31 | C32 | H31A | 120.5° | 120.0° |
| N2 | C31 | C32 | C33 | 165.1° | 180.0° |
| N2 | C31 | H31 | H31A | 118.6° | 120.0° |
| N2 | C31 | C32 | H32 | 75.3° | 59.9° |
| N2 | C31 | C32 | H32A | 45.5° | 60.0° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | C5 | N7 | 179.5° | 180.0° |
| N3 | C4 | N9 | C8 | 178.9° | 180.0° |
| N3 | C4 | N9 | C11 | 1.7° | 0.1° |
| C4 | C5 | C6 | N7 | 179.8° | 179.9° |
| C4 | C5 | C6 | O6 | 179.6° | 179.9° |
| C4 | C5 | N7 | C8 | 0.2° | 0.1° |
| C4 | C5 | N7 | CM7 | 179.5° | 180.0° |
| C5 | C4 | N9 | C8 | 1.2° | 0.0° |
| C5 | C4 | N9 | C11 | 178.2° | 179.9° |
| N9 | C4 | C5 | C6 | 179.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.6° | 0.1° |
| C4 | N9 | C8 | N7 | 1.4° | 0.0° |
| C4 | N9 | C8 | C11 | 179.4° | 179.9° |
| C4 | N9 | C11 | C12 | 89.1° | 85.0° |
| C4 | N9 | C8 | H8 | 178.6° | 180.0° |
| C4 | N9 | C11 | H11 | 31.4° | 155.0° |
| C4 | N9 | C11 | H11A | 150.4° | 35.0° |
| C6 | C5 | N7 | C8 | 179.7° | 180.0° |
| C6 | C5 | N7 | CM7 | 0.4° | 0.1° |
| C5 | C6 | N1 | HN1 | 179.4° | 179.7° |
| N7 | C5 | C6 | O6 | 0.5° | 0.0° |
| C5 | N7 | C8 | CM7 | 179.3° | 179.9° |
| C5 | N7 | C8 | N9 | 1.0° | 0.1° |
| C5 | N7 | C8 | H8 | 179.0° | 180.0° |
| C5 | N7 | CM7 | HM7 | 180.0° | 90.0° |
| C5 | N7 | CM7 | HM7A | 60.0° | 150.1° |
| C5 | N7 | CM7 | HM7B | 60.0° | 30.1° |
| O6 | C6 | N1 | HN1 | 0.6° | 0.3° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C11 | 178.0° | 180.0° |
| C8 | N7 | CM7 | HM7 | 0.8° | 90.0° |
| C8 | N7 | CM7 | HM7A | 120.9° | 30.0° |
| C8 | N7 | CM7 | HM7B | 119.2° | 150.0° |
| CM7 | N7 | C8 | N9 | 179.7° | 180.0° |
| CM7 | N7 | C8 | H8 | 0.3° | 0.0° |
| N7 | CM7 | HM7 | HM7A | 120.0° | 120.0° |
| N7 | CM7 | HM7 | HM7B | 120.0° | 120.0° |
| N7 | CM7 | HM7A | HM7B | 120.0° | 120.0° |
| C8 | N9 | C11 | C12 | 91.6° | 95.1° |
| C8 | N9 | C11 | H11 | 147.9° | 24.9° |
| C8 | N9 | C11 | H11A | 28.9° | 144.9° |
| N9 | C11 | C12 | H11 | 120.5° | 120.0° |
| N9 | C11 | C12 | H11A | 120.5° | 120.0° |
| N9 | C11 | C12 | C13 | 175.6° | 180.0° |
| C11 | N9 | C8 | H8 | 2.0° | 0.1° |
| N9 | C11 | H11 | H11A | 118.4° | 120.0° |
| N9 | C11 | C12 | H12 | 55.3° | 60.0° |
| N9 | C11 | C12 | H12A | 64.2° | 60.0° |
| C11 | C12 | C13 | H12 | 120.2° | 120.0° |
| C11 | C12 | C13 | H12A | 120.3° | 120.0° |
| C11 | C12 | C13 | C14 | 82.7° | 180.0° |
| C12 | C11 | H11 | H11A | 118.4° | 120.0° |
| C11 | C12 | H12 | H12A | 119.2° | 120.0° |
| C11 | C12 | C13 | H13 | 37.1° | 60.0° |
| C11 | C12 | C13 | H13A | 157.4° | 60.0° |
| C12 | C13 | C14 | H13 | 119.9° | 120.1° |
| C12 | C13 | C14 | H13A | 119.9° | 120.0° |
| C12 | C13 | C14 | C15 | 172.5° | 180.0° |
| C13 | C12 | C11 | H11 | 63.9° | 60.0° |
| C13 | C12 | C11 | H11A | 55.1° | 60.0° |
| C13 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | C13 | H13 | H13A | 120.3° | 120.0° |
| C12 | C13 | C14 | H14 | 52.0° | 59.9° |
| C12 | C13 | C14 | H14A | 67.0° | 60.0° |
| C13 | C14 | C15 | H14 | 120.6° | 120.1° |
| C13 | C14 | C15 | H14A | 120.5° | 120.0° |
| C13 | C14 | C15 | O16 | 1.1° | 0.0° |
| C13 | C14 | C15 | O17 | 178.8° | 180.0° |
| C14 | C13 | C12 | H12 | 157.0° | 60.0° |
| C14 | C13 | C12 | H12A | 37.6° | 60.1° |
| C14 | C13 | H13 | H13A | 120.3° | 120.0° |
| C13 | C14 | H14 | H14A | 118.3° | 120.0° |
| C14 | C15 | O16 | O17 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 67.6° | 60.0° |
| C15 | C14 | C13 | H13A | 52.6° | 60.0° |
| C15 | C14 | H14 | H14A | 118.3° | 120.0° |
| C14 | C15 | O17 | H17 | 179.9° | 180.0° |
| O16 | C15 | C14 | H14 | 121.7° | 120.0° |
| O16 | C15 | C14 | H14A | 119.4° | 120.0° |
| O16 | C15 | O17 | H17 | 0.0° | 0.1° |
| O17 | C15 | C14 | H14 | 58.3° | 59.9° |
| O17 | C15 | C14 | H14A | 60.6° | 60.0° |
| C31 | C32 | C33 | H32 | 119.6° | 120.0° |
| C31 | C32 | C33 | H32A | 119.6° | 120.0° |
| C31 | C32 | C33 | C34 | 168.2° | 180.0° |
| C32 | C31 | N2 | HN2 | 81.1° | 0.1° |
| C32 | C31 | H31 | H31A | 118.5° | 120.0° |
| C31 | C32 | H32 | H32A | 121.3° | 119.9° |
| C31 | C32 | C33 | H33 | 71.2° | 60.0° |
| C31 | C32 | C33 | H33A | 47.6° | 60.0° |
| C32 | C33 | C34 | H33 | 120.6° | 120.0° |
| C32 | C33 | C34 | H33A | 120.6° | 120.0° |
| C32 | C33 | C34 | C35 | 136.5° | 180.0° |
| C33 | C32 | C31 | H31 | 44.6° | 60.0° |
| C33 | C32 | C31 | H31A | 74.4° | 60.0° |
| C33 | C32 | H32 | H32A | 121.3° | 120.0° |
| C32 | C33 | H33 | H33A | 118.3° | 120.0° |
| C32 | C33 | C34 | H34 | 16.8° | 60.0° |
| C32 | C33 | C34 | H34A | 103.7° | 60.0° |
| C33 | C34 | C35 | H34 | 119.7° | 120.0° |
| C33 | C34 | C35 | H34A | 119.8° | 120.1° |
| C33 | C34 | C35 | O36 | 60.9° | 0.1° |
| C33 | C34 | C35 | O37 | 117.8° | 180.0° |
| C34 | C33 | C32 | H32 | 48.6° | 60.0° |
| C34 | C33 | C32 | H32A | 72.2° | 60.0° |
| C34 | C33 | H33 | H33A | 118.3° | 120.0° |
| C33 | C34 | H34 | H34A | 120.7° | 120.1° |
| C34 | C35 | O36 | O37 | 178.6° | 179.9° |
| C35 | C34 | C33 | H33 | 102.9° | 60.0° |
| C35 | C34 | C33 | H33A | 16.0° | 60.0° |
| C35 | C34 | H34 | H34A | 120.8° | 119.9° |
| C34 | C35 | O37 | H37 | 178.6° | 180.0° |
| O36 | C35 | C34 | H34 | 179.4° | 120.1° |
| O36 | C35 | C34 | H34A | 58.9° | 120.0° |
| O36 | C35 | O37 | H37 | 0.0° | 0.1° |
| O37 | C35 | C34 | H34 | 1.9° | 60.0° |
| O37 | C35 | C34 | H34A | 122.5° | 59.9° |
| HN2 | N2 | C31 | H31 | 39.4° | 120.0° |
| HN2 | N2 | C31 | H31A | 158.5° | 120.0° |
| H11 | C11 | C12 | H12 | 175.8° | 180.0° |
| H11 | C11 | C12 | H12A | 56.3° | 60.0° |
| H11A | C11 | C12 | H12 | 65.2° | 60.0° |
| H11A | C11 | C12 | H12A | 175.3° | 180.0° |
| H12 | C12 | C13 | H13 | 83.1° | 180.0° |
| H12 | C12 | C13 | H13A | 37.1° | 60.0° |
| H12A | C12 | C13 | H13 | 157.4° | 60.0° |
| H12A | C12 | C13 | H13A | 82.3° | 180.0° |
| H13 | C13 | C14 | H14 | 171.9° | NaN° |
| H13 | C13 | C14 | H14A | 52.9° | 60.0° |
| H13A | C13 | C14 | H14 | 67.9° | 60.0° |
| H13A | C13 | C14 | H14A | 173.2° | 180.0° |
| H31 | C31 | C32 | H32 | 164.2° | 180.0° |
| H31 | C31 | C32 | H32A | 75.0° | 60.0° |
| H31A | C31 | C32 | H32 | 45.1° | 60.0° |
| H31A | C31 | C32 | H32A | 166.0° | 179.9° |
| H32 | C32 | C33 | H33 | 169.2° | 180.0° |
| H32 | C32 | C33 | H33A | 71.9° | 60.0° |
| H32A | C32 | C33 | H33 | 48.4° | 60.0° |
| H32A | C32 | C33 | H33A | 167.2° | 180.0° |
| H33 | C33 | C34 | H34 | 137.4° | 179.9° |
| H33 | C33 | C34 | H34A | 16.9° | 60.0° |
| H33A | C33 | C34 | H34 | 103.8° | 60.0° |
| H33A | C33 | C34 | H34A | 135.7° | 180.0° |
| HM7 | CM7 | HM7A | HM7B | 120.0° | 120.0° |
