NBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.12Å | |
| C1 | H13A | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | N6 | sing | 1.47Å | 1.49Å | |
| C5 | C17 | sing | 1.51Å | 1.57Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| N6 | C7 | sing | 1.35Å | 1.38Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| C7 | O9 | sing | 1.35Å | 1.32Å | |
| O9 | C10 | sing | 1.45Å | 1.42Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C17 | N19 | sing | 1.35Å | 1.37Å | |
| N19 | C20 | sing | 1.47Å | 1.49Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.54Å | 1.51Å | |
| C20 | C24 | sing | 1.54Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | N23 | sing | 1.48Å | 1.48Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| N23 | C24 | sing | 1.48Å | 1.49Å | |
| N23 | C25 | sing | 1.36Å | 1.42Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.11Å | |
| C25 | N26 | trip | 1.14Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 112.1° | 109.5° |
| C2 | C1 | H12A | 109.8° | 109.5° |
| C2 | C1 | H13A | 112.1° | 109.5° |
| C1 | C2 | C3 | 109.8° | 109.5° |
| C1 | C2 | C4 | 109.2° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| H11 | C1 | H12A | 112.1° | 109.5° |
| H11 | C1 | H13A | 98.3° | 109.4° |
| H12A | C1 | H13A | 112.1° | 109.4° |
| C3 | C2 | C4 | 109.2° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C2 | C3 | H31 | 112.1° | 109.5° |
| C2 | C3 | H32 | 109.8° | 109.5° |
| C2 | C3 | H33 | 112.1° | 109.5° |
| C4 | C2 | H2 | 109.9° | 109.5° |
| C2 | C4 | C5 | 109.3° | 109.5° |
| C2 | C4 | H41 | 112.3° | 109.5° |
| C2 | C4 | H42 | 112.3° | 109.5° |
| H31 | C3 | H32 | 112.1° | 109.5° |
| H31 | C3 | H33 | 98.3° | 109.4° |
| H32 | C3 | H33 | 112.1° | 109.5° |
| C5 | C4 | H41 | 112.3° | 109.4° |
| C5 | C4 | H42 | 112.3° | 109.4° |
| C4 | C5 | N6 | 108.3° | 109.5° |
| C4 | C5 | C17 | 109.2° | 109.4° |
| C4 | C5 | H5 | 111.4° | 109.4° |
| H41 | C4 | H42 | 98.2° | 109.5° |
| N6 | C5 | C17 | 112.2° | 109.5° |
| N6 | C5 | H5 | 108.4° | 109.5° |
| C5 | N6 | C7 | 123.0° | 120.0° |
| C5 | N6 | HN6 | 122.6° | 119.9° |
| C17 | C5 | H5 | 107.4° | 109.5° |
| C5 | C17 | O18 | 120.1° | 120.0° |
| C5 | C17 | N19 | 118.9° | 120.0° |
| C7 | N6 | HN6 | 114.4° | 120.1° |
| N6 | C7 | O8 | 121.1° | 120.0° |
| N6 | C7 | O9 | 119.0° | 120.0° |
| O8 | C7 | O9 | 119.8° | 120.0° |
| C7 | O9 | C10 | 113.1° | 120.0° |
| O9 | C10 | C11 | 108.8° | 109.5° |
| O9 | C10 | H101 | 112.5° | 109.5° |
| O9 | C10 | H102 | 112.5° | 109.5° |
| C11 | C10 | H101 | 112.4° | 109.5° |
| C11 | C10 | H102 | 112.4° | 109.5° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | C16 | 120.2° | 120.0° |
| H101 | C10 | H102 | 98.0° | 109.5° |
| C12 | C11 | C16 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C11 | C16 | C15 | 120.0° | 120.0° |
| C11 | C16 | H16 | 119.9° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| O18 | C17 | N19 | 121.0° | 120.0° |
| C17 | N19 | C20 | 123.7° | 120.0° |
| C17 | N19 | H19 | 113.7° | 120.1° |
| C20 | N19 | H19 | 122.6° | 119.9° |
| N19 | C20 | C21 | 111.0° | 110.3° |
| N19 | C20 | C24 | 115.3° | 110.3° |
| N19 | C20 | H20 | 103.2° | 110.3° |
| C21 | C20 | C24 | 106.0° | 105.1° |
| C21 | C20 | H20 | 113.0° | 110.3° |
| C20 | C21 | C22 | 105.6° | 104.9° |
| C20 | C21 | H211 | 113.6° | 110.3° |
| C20 | C21 | H212 | 113.7° | 110.4° |
| C24 | C20 | H20 | 108.4° | 110.4° |
| C20 | C24 | N23 | 103.8° | 104.5° |
| C20 | C24 | H241 | 114.3° | 110.5° |
| C20 | C24 | H242 | 114.3° | 110.5° |
| C22 | C21 | H211 | 113.7° | 110.3° |
| C22 | C21 | H212 | 113.7° | 110.4° |
| C21 | C22 | N23 | 106.6° | 104.6° |
| C21 | C22 | H221 | 113.3° | 110.4° |
| C21 | C22 | H222 | 113.3° | 110.4° |
| H211 | C21 | H212 | 96.8° | 110.4° |
| N23 | C22 | H221 | 113.3° | 110.4° |
| N23 | C22 | H222 | 113.3° | 110.4° |
| C22 | N23 | C24 | 107.7° | 104.3° |
| C22 | N23 | C25 | 110.3° | 127.9° |
| H221 | C22 | H222 | 97.2° | 110.5° |
| C24 | N23 | C25 | 113.5° | 127.8° |
| N23 | C24 | H241 | 114.3° | 110.4° |
| N23 | C24 | H242 | 114.3° | 110.4° |
| N23 | C25 | N26 | 118.2° | 180.0° |
| H241 | C24 | H242 | 96.2° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12A | 124.0° | 120.1° |
| C2 | C1 | H11 | H13A | 118.0° | 120.0° |
| C2 | C1 | H12A | H13A | 125.3° | 120.0° |
| C1 | C2 | C3 | C4 | 119.7° | 120.1° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H31 | 54.7° | 60.0° |
| C1 | C2 | C3 | H32 | 180.0° | 180.0° |
| C1 | C2 | C3 | H33 | 54.7° | 60.0° |
| C1 | C2 | C4 | C5 | 77.7° | 65.7° |
| C1 | C2 | C4 | H41 | 47.6° | 174.3° |
| C1 | C2 | C4 | H42 | 157.1° | 54.2° |
| H11 | C1 | H12A | H13A | 109.4° | 119.9° |
| H11 | C1 | C2 | C3 | 54.7° | 53.8° |
| H11 | C1 | C2 | C4 | 174.5° | 173.8° |
| H11 | C1 | C2 | H2 | 65.2° | 66.2° |
| H12A | C1 | C2 | C3 | 180.0° | 173.9° |
| H12A | C1 | C2 | C4 | 60.3° | 66.1° |
| H12A | C1 | C2 | H2 | 60.0° | 53.9° |
| H13A | C1 | C2 | C3 | 54.7° | 66.2° |
| H13A | C1 | C2 | C4 | 65.0° | 53.9° |
| H13A | C1 | C2 | H2 | 174.7° | 173.9° |
| C3 | C2 | C4 | H2 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 124.0° | 120.1° |
| C2 | C3 | H31 | H33 | 118.0° | 120.0° |
| C2 | C3 | H32 | H33 | 125.3° | 120.0° |
| C3 | C2 | C4 | C5 | 162.3° | 174.2° |
| C3 | C2 | C4 | H41 | 72.4° | 54.2° |
| C3 | C2 | C4 | H42 | 37.0° | 65.8° |
| C4 | C2 | C3 | H31 | 65.0° | 60.1° |
| C4 | C2 | C3 | H32 | 60.3° | 59.9° |
| C4 | C2 | C3 | H33 | 174.4° | 180.0° |
| C2 | C4 | C5 | H41 | 125.3° | 120.0° |
| C2 | C4 | C5 | H42 | 125.3° | 120.0° |
| C2 | C4 | H41 | H42 | 118.2° | 120.1° |
| C2 | C4 | C5 | N6 | 179.7° | 176.3° |
| C2 | C4 | C5 | C17 | 57.9° | 63.7° |
| C2 | C4 | C5 | H5 | 60.6° | 56.3° |
| H2 | C2 | C3 | H31 | 174.7° | 180.0° |
| H2 | C2 | C3 | H32 | 60.0° | 60.0° |
| H2 | C2 | C3 | H33 | 65.2° | 60.0° |
| H2 | C2 | C4 | C5 | 42.3° | 54.3° |
| H2 | C2 | C4 | H41 | 167.6° | 65.7° |
| H2 | C2 | C4 | H42 | 83.0° | 174.2° |
| H31 | C3 | H32 | H33 | 109.5° | 119.9° |
| C5 | C4 | H41 | H42 | 118.2° | 119.9° |
| C4 | C5 | N6 | C17 | 120.6° | 120.0° |
| C4 | C5 | N6 | H5 | 121.0° | 120.0° |
| C4 | C5 | C17 | H5 | 120.9° | 119.9° |
| C4 | C5 | N6 | C7 | 154.3° | 87.5° |
| C4 | C5 | N6 | HN6 | 25.6° | 92.5° |
| C4 | C5 | C17 | O18 | 53.5° | 98.9° |
| C4 | C5 | C17 | N19 | 128.7° | 81.2° |
| H41 | C4 | C5 | N6 | 54.4° | 63.6° |
| H41 | C4 | C5 | C17 | 176.8° | 56.4° |
| H41 | C4 | C5 | H5 | 64.7° | 176.3° |
| H42 | C4 | C5 | N6 | 55.1° | 56.3° |
| H42 | C4 | C5 | C17 | 67.4° | 176.3° |
| H42 | C4 | C5 | H5 | 174.2° | 63.7° |
| N6 | C5 | C17 | H5 | 119.0° | 120.0° |
| C5 | N6 | C7 | HN6 | 180.0° | 179.9° |
| C5 | N6 | C7 | O8 | 31.6° | 5.1° |
| C5 | N6 | C7 | O9 | 149.1° | 174.8° |
| N6 | C5 | C17 | O18 | 66.6° | 21.1° |
| N6 | C5 | C17 | N19 | 111.3° | 158.8° |
| C17 | C5 | N6 | C7 | 33.7° | 152.5° |
| C17 | C5 | N6 | HN6 | 146.2° | 27.5° |
| C5 | C17 | O18 | N19 | 177.8° | 179.9° |
| C5 | C17 | N19 | C20 | 137.7° | 178.7° |
| C5 | C17 | N19 | H19 | 42.3° | 1.3° |
| H5 | C5 | N6 | C7 | 84.7° | 32.4° |
| H5 | C5 | N6 | HN6 | 95.3° | 147.5° |
| H5 | C5 | C17 | O18 | 174.4° | 141.1° |
| H5 | C5 | C17 | N19 | 7.7° | 38.8° |
| N6 | C7 | O8 | O9 | 179.3° | 179.9° |
| N6 | C7 | O9 | C10 | 154.8° | 180.0° |
| HN6 | N6 | C7 | O8 | 148.4° | 174.9° |
| HN6 | N6 | C7 | O9 | 30.9° | 5.2° |
| O8 | C7 | O9 | C10 | 24.5° | 0.1° |
| C7 | O9 | C10 | C11 | 152.4° | 180.0° |
| C7 | O9 | C10 | H101 | 82.4° | 60.0° |
| C7 | O9 | C10 | H102 | 27.1° | 59.9° |
| O9 | C10 | C11 | H101 | 125.2° | 120.0° |
| O9 | C10 | C11 | H102 | 125.3° | 120.0° |
| O9 | C10 | H101 | H102 | 118.4° | 120.0° |
| O9 | C10 | C11 | C12 | 33.6° | 90.0° |
| O9 | C10 | C11 | C16 | 146.2° | 90.3° |
| C11 | C10 | H101 | H102 | 118.4° | 120.0° |
| C10 | C11 | C12 | C16 | 179.8° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 0.2° | 0.0° |
| C10 | C11 | C16 | C15 | 179.8° | 179.8° |
| C10 | C11 | C16 | H16 | 0.2° | 0.2° |
| H101 | C10 | C11 | C12 | 91.7° | 30.0° |
| H101 | C10 | C11 | C16 | 88.5° | 149.7° |
| H102 | C10 | C11 | C12 | 158.9° | 150.0° |
| H102 | C10 | C11 | C16 | 20.9° | 29.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.0° | 0.5° |
| C12 | C11 | C16 | H16 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.0° | 0.3° |
| C16 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C16 | C15 | C14 | 0.1° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.6° |
| C11 | C16 | C15 | H15 | 179.9° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 179.8° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| O18 | C17 | N19 | C20 | 44.5° | 1.2° |
| O18 | C17 | N19 | H19 | 135.5° | 178.8° |
| C17 | N19 | C20 | H19 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 112.1° | 156.4° |
| C17 | N19 | C20 | C24 | 8.4° | 87.9° |
| C17 | N19 | C20 | H20 | 126.5° | 34.3° |
| N19 | C20 | C21 | C24 | 125.9° | 118.9° |
| N19 | C20 | C21 | H20 | 115.4° | 122.1° |
| N19 | C20 | C24 | H20 | 115.1° | 122.1° |
| N19 | C20 | C21 | C22 | 145.2° | 118.9° |
| N19 | C20 | C21 | H211 | 89.5° | 0.1° |
| N19 | C20 | C21 | H212 | 19.9° | 122.3° |
| N19 | C20 | C24 | N23 | 154.3° | 95.0° |
| N19 | C20 | C24 | H241 | 29.1° | 146.2° |
| N19 | C20 | C24 | H242 | 80.4° | 23.7° |
| H19 | N19 | C20 | C21 | 67.9° | 23.5° |
| H19 | N19 | C20 | C24 | 171.5° | 92.2° |
| H19 | N19 | C20 | H20 | 53.5° | 145.7° |
| C21 | C20 | C24 | H20 | 121.6° | 118.9° |
| C20 | C21 | C22 | H211 | 125.2° | 118.8° |
| C20 | C21 | C22 | H212 | 125.3° | 118.9° |
| C20 | C21 | H211 | H212 | 119.6° | 122.3° |
| C20 | C21 | C22 | N23 | 0.2° | 23.9° |
| C20 | C21 | C22 | H221 | 125.1° | 142.7° |
| C20 | C21 | C22 | H222 | 125.4° | 94.9° |
| C21 | C20 | C24 | N23 | 31.1° | 23.9° |
| C21 | C20 | C24 | H241 | 94.2° | 94.8° |
| C21 | C20 | C24 | H242 | 156.3° | 142.6° |
| C24 | C20 | C21 | C22 | 19.3° | 0.1° |
| C24 | C20 | C21 | H211 | 144.5° | 118.9° |
| C24 | C20 | C21 | H212 | 106.0° | 118.8° |
| C20 | C24 | N23 | C22 | 31.4° | 39.6° |
| C20 | C24 | N23 | H241 | 125.2° | 118.8° |
| C20 | C24 | N23 | H242 | 125.2° | 118.8° |
| C20 | C24 | N23 | C25 | 153.7° | 140.4° |
| C20 | C24 | H241 | H242 | 120.3° | 122.6° |
| H20 | C20 | C21 | C22 | 99.4° | 119.0° |
| H20 | C20 | C21 | H211 | 25.9° | 122.2° |
| H20 | C20 | C21 | H212 | 135.3° | 0.1° |
| H20 | C20 | C24 | N23 | 90.5° | 142.8° |
| H20 | C20 | C24 | H241 | 144.2° | 24.1° |
| H20 | C20 | C24 | H242 | 34.7° | 98.4° |
| C22 | C21 | H211 | H212 | 119.6° | 122.3° |
| C21 | C22 | N23 | H221 | 125.3° | 118.8° |
| C21 | C22 | N23 | H222 | 125.3° | 118.8° |
| C21 | C22 | H221 | H222 | 119.2° | 122.4° |
| C21 | C22 | N23 | C24 | 19.6° | 39.6° |
| C21 | C22 | N23 | C25 | 143.9° | 140.4° |
| H211 | C21 | C22 | N23 | 125.4° | 95.0° |
| H211 | C21 | C22 | H221 | 0.2° | 23.8° |
| H211 | C21 | C22 | H222 | 109.3° | 146.2° |
| H212 | C21 | C22 | N23 | 125.1° | 142.7° |
| H212 | C21 | C22 | H221 | 109.6° | 98.5° |
| H212 | C21 | C22 | H222 | 0.2° | 23.9° |
| N23 | C22 | H221 | H222 | 119.2° | 122.4° |
| C22 | N23 | C24 | C25 | 122.3° | 180.0° |
| C22 | N23 | C24 | H241 | 93.9° | 79.2° |
| C22 | N23 | C24 | H242 | 156.6° | 158.4° |
| C22 | N23 | C25 | N26 | 47.8° | 1.2° |
| H221 | C22 | N23 | C24 | 144.9° | 158.4° |
| H221 | C22 | N23 | C25 | 90.9° | 21.6° |
| H222 | C22 | N23 | C24 | 105.7° | 79.2° |
| H222 | C22 | N23 | C25 | 18.6° | 100.8° |
| N23 | C24 | H241 | H242 | 120.3° | 122.4° |
| C24 | N23 | C25 | N26 | 168.6° | 178.8° |
| C25 | N23 | C24 | H241 | 28.4° | 100.8° |
| C25 | N23 | C24 | H242 | 81.1° | 21.6° |
