R41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.39Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | N23 | sing | 1.47Å | 1.47Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C17 | O16 | sing | 1.36Å | 1.36Å | |
| C17 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| CL11 | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O16 | C15 | sing | 1.44Å | 1.44Å | |
| N23 | C24 | sing | 1.47Å | 1.48Å | |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.52Å | 1.52Å | |
| C15 | C14 | sing | 1.55Å | 1.56Å | |
| C15 | C18 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| N20 | C18 | sing | 1.35Å | 1.37Å | |
| N20 | C25 | sing | 1.47Å | 1.49Å | |
| C18 | O19 | doub | 1.21Å | 1.21Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| N23 | H17 | sing | 1.01Å | 1.00Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 122.3° | 121.9° |
| N3 | C4 | C5 | 121.5° | 121.0° |
| N3 | C4 | H1 | 119.3° | 119.5° |
| N3 | C2 | N1 | 119.0° | 119.7° |
| N3 | C2 | C7 | 120.1° | 120.7° |
| N1 | C2 | C7 | 120.9° | 119.6° |
| C2 | N1 | H10 | 109.5° | 120.0° |
| C2 | N1 | H11 | 109.5° | 120.0° |
| C4 | C5 | C6 | 118.8° | 119.2° |
| C5 | C4 | H1 | 119.3° | 119.6° |
| C4 | C5 | H2 | 120.6° | 120.4° |
| C2 | C7 | C6 | 119.5° | 119.0° |
| C2 | C7 | H3 | 120.3° | 120.6° |
| C5 | C6 | C7 | 117.8° | 118.3° |
| C5 | C6 | C8 | 121.3° | 120.8° |
| C6 | C5 | H2 | 120.6° | 120.4° |
| C7 | C6 | C8 | 120.9° | 120.9° |
| C6 | C7 | H3 | 120.2° | 120.5° |
| C6 | C8 | C9 | 119.1° | 120.0° |
| C6 | C8 | C17 | 121.7° | 120.0° |
| C9 | C8 | C17 | 119.3° | 120.0° |
| C8 | C9 | C10 | 121.2° | 120.2° |
| C8 | C9 | H12 | 119.4° | 119.9° |
| C8 | C17 | O16 | 130.0° | 129.9° |
| C8 | C17 | C13 | 119.1° | 118.8° |
| C9 | C10 | CL11 | 118.5° | 120.1° |
| C9 | C10 | C12 | 119.6° | 119.9° |
| C10 | C9 | H12 | 119.4° | 119.9° |
| N23 | C22 | C21 | 106.3° | 109.3° |
| C22 | N23 | C24 | 116.6° | 111.3° |
| N23 | C22 | H15 | 110.2° | 109.5° |
| N23 | C22 | H16 | 110.2° | 109.5° |
| C22 | N23 | H17 | 107.7° | 111.0° |
| C22 | C21 | N20 | 105.5° | 108.5° |
| C22 | C21 | H6 | 110.4° | 109.6° |
| C22 | C21 | H7 | 110.5° | 109.7° |
| C21 | C22 | H15 | 110.2° | 109.5° |
| C21 | C22 | H16 | 110.3° | 109.5° |
| O16 | C17 | C13 | 110.8° | 111.3° |
| C17 | O16 | C15 | 111.6° | 109.2° |
| C17 | C13 | C12 | 120.6° | 120.8° |
| C17 | C13 | C14 | 107.0° | 107.1° |
| CL11 | C10 | C12 | 121.8° | 120.1° |
| C10 | C12 | C13 | 120.2° | 120.2° |
| C10 | C12 | H4 | 119.9° | 119.9° |
| O16 | C15 | C14 | 101.9° | 102.7° |
| O16 | C15 | C18 | 109.0° | 110.7° |
| O16 | C15 | H5 | 110.5° | 110.9° |
| N23 | C24 | C25 | 110.9° | 109.3° |
| N23 | C24 | H8 | 109.1° | 109.5° |
| N23 | C24 | H9 | 109.1° | 109.5° |
| C24 | N23 | H17 | 107.7° | 111.0° |
| C21 | N20 | C18 | 124.3° | 120.9° |
| C21 | N20 | C25 | 113.0° | 118.2° |
| N20 | C21 | H6 | 110.5° | 109.7° |
| N20 | C21 | H7 | 110.4° | 109.6° |
| C12 | C13 | C14 | 132.3° | 132.1° |
| C13 | C12 | H4 | 119.9° | 119.9° |
| C13 | C14 | C15 | 103.2° | 101.9° |
| C13 | C14 | H13 | 111.0° | 110.9° |
| C13 | C14 | H14 | 111.0° | 111.0° |
| C14 | C15 | C18 | 116.7° | 110.7° |
| C14 | C15 | H5 | 109.0° | 110.8° |
| C15 | C14 | H13 | 111.0° | 110.9° |
| C15 | C14 | H14 | 111.0° | 111.0° |
| C15 | C18 | N20 | 121.5° | 120.0° |
| C15 | C18 | O19 | 118.9° | 120.0° |
| C18 | C15 | H5 | 109.5° | 110.7° |
| C24 | C25 | N20 | 109.1° | 108.5° |
| C25 | C24 | H8 | 109.1° | 109.5° |
| C25 | C24 | H9 | 109.1° | 109.5° |
| C24 | C25 | H19 | 109.5° | 109.7° |
| C24 | C25 | H20 | 109.6° | 109.7° |
| C18 | N20 | C25 | 122.7° | 120.9° |
| N20 | C18 | O19 | 119.6° | 120.0° |
| N20 | C25 | H19 | 109.6° | 109.6° |
| N20 | C25 | H20 | 109.6° | 109.6° |
| H6 | C21 | H7 | 109.5° | 109.6° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H10 | N1 | H11 | 109.5° | 120.0° |
| H13 | C14 | H14 | 109.5° | 110.9° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N3 | C2 | N1 | 179.9° | 179.7° |
| N3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | N3 | C2 | C7 | 0.1° | 0.1° |
| N3 | C4 | C5 | C6 | 0.2° | 0.2° |
| N3 | C4 | C5 | H2 | 179.7° | 179.8° |
| N3 | C2 | N1 | C7 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.1° | 0.1° |
| N3 | C2 | C7 | C6 | 0.1° | 0.2° |
| C2 | N3 | C4 | H1 | 179.9° | 179.8° |
| N3 | C2 | C7 | H3 | 179.9° | 179.7° |
| N3 | C2 | N1 | H10 | 0.0° | 179.7° |
| N3 | C2 | N1 | H11 | 120.0° | 0.3° |
| N1 | C2 | C7 | C6 | 179.9° | 179.9° |
| N1 | C2 | C7 | H3 | 0.1° | 0.0° |
| C2 | N1 | H10 | H11 | 120.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.5° |
| C4 | C5 | C6 | C8 | 179.7° | 180.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.5° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C2 | C7 | C6 | C8 | 179.9° | 180.0° |
| C7 | C2 | N1 | H10 | 180.0° | 0.0° |
| C7 | C2 | N1 | H11 | 60.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.5° |
| C5 | C6 | C8 | C9 | 135.8° | 130.0° |
| C5 | C6 | C8 | C17 | 44.9° | 49.8° |
| C6 | C5 | C4 | H1 | 179.8° | 179.9° |
| C5 | C6 | C7 | H3 | 179.9° | 179.4° |
| C7 | C6 | C8 | C9 | 44.3° | 49.5° |
| C7 | C6 | C8 | C17 | 135.0° | 130.7° |
| C7 | C6 | C5 | H2 | 179.7° | 179.6° |
| C6 | C8 | C9 | C17 | 179.3° | 179.7° |
| C6 | C8 | C9 | C10 | 179.7° | 179.9° |
| C6 | C8 | C17 | O16 | 0.9° | 0.7° |
| C6 | C8 | C17 | C13 | 179.7° | 179.7° |
| C8 | C6 | C5 | H2 | 0.3° | 0.1° |
| C8 | C6 | C7 | H3 | 0.2° | 0.1° |
| C6 | C8 | C9 | H12 | 0.3° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C17 | O16 | 179.8° | 179.1° |
| C9 | C8 | C17 | C13 | 0.4° | 0.6° |
| C8 | C9 | C10 | CL11 | 179.8° | 179.8° |
| C8 | C9 | C10 | C12 | 0.3° | 0.2° |
| C17 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | C17 | O16 | C13 | 179.4° | 179.7° |
| C8 | C17 | O16 | C15 | 164.9° | 161.1° |
| C8 | C17 | C13 | C12 | 0.4° | 0.6° |
| C8 | C17 | C13 | C14 | 179.8° | 179.0° |
| C17 | C8 | C9 | H12 | 179.7° | 179.8° |
| C9 | C10 | CL11 | C12 | 179.9° | 179.9° |
| C9 | C10 | C12 | C13 | 0.3° | 0.2° |
| C9 | C10 | C12 | H4 | 179.7° | 180.0° |
| N23 | C22 | C21 | H15 | 119.5° | 119.9° |
| N23 | C22 | C21 | H16 | 119.5° | 119.9° |
| C22 | N23 | C24 | H17 | 121.0° | 124.2° |
| N23 | C22 | C21 | N20 | 63.9° | 53.9° |
| C22 | N23 | C24 | C25 | 49.9° | 63.1° |
| N23 | C22 | C21 | H6 | 176.7° | 65.9° |
| N23 | C22 | C21 | H7 | 55.4° | 173.6° |
| C22 | N23 | C24 | H8 | 170.1° | 176.9° |
| C22 | N23 | C24 | H9 | 70.3° | 56.9° |
| N23 | C22 | H15 | H16 | 121.4° | 120.0° |
| C21 | C22 | N23 | C24 | 59.3° | 63.1° |
| C22 | C21 | N20 | H6 | 119.4° | 119.8° |
| C22 | C21 | N20 | H7 | 119.4° | 119.8° |
| C22 | C21 | N20 | C18 | 111.6° | 128.8° |
| C22 | C21 | N20 | C25 | 67.5° | 51.2° |
| C22 | C21 | H6 | H7 | 121.9° | 120.5° |
| C21 | C22 | H15 | H16 | 121.5° | 120.1° |
| C21 | C22 | N23 | H17 | 61.7° | 61.0° |
| O16 | C17 | C13 | C12 | 179.9° | 179.1° |
| O16 | C17 | C13 | C14 | 0.4° | 1.3° |
| C17 | O16 | C15 | C14 | 23.0° | 27.8° |
| C17 | O16 | C15 | C18 | 101.0° | 146.1° |
| C17 | O16 | C15 | H5 | 138.7° | 90.6° |
| C17 | C13 | C12 | C10 | 0.4° | 0.2° |
| C13 | C17 | O16 | C15 | 15.6° | 19.2° |
| C17 | C13 | C12 | C14 | 179.6° | 179.5° |
| C17 | C13 | C14 | C15 | 13.2° | 15.3° |
| C17 | C13 | C12 | H4 | 179.6° | 179.6° |
| C17 | C13 | C14 | H13 | 132.3° | 133.4° |
| C17 | C13 | C14 | H14 | 105.7° | 102.9° |
| CL11 | C10 | C12 | C13 | 179.8° | 179.9° |
| CL11 | C10 | C12 | H4 | 0.2° | 0.0° |
| CL11 | C10 | C9 | H12 | 0.2° | 0.2° |
| C10 | C12 | C13 | H4 | 180.0° | 179.8° |
| C10 | C12 | C13 | C14 | 180.0° | 179.3° |
| C12 | C10 | C9 | H12 | 179.7° | 179.8° |
| O16 | C15 | C14 | C13 | 20.9° | 25.3° |
| O16 | C15 | C14 | C18 | 118.6° | 118.3° |
| O16 | C15 | C14 | H5 | 116.9° | 118.5° |
| O16 | C15 | C18 | H5 | 121.0° | 123.4° |
| O16 | C15 | C18 | N20 | 57.5° | 178.3° |
| O16 | C15 | C18 | O19 | 123.1° | 1.7° |
| O16 | C15 | C14 | H13 | 139.9° | 143.4° |
| O16 | C15 | C14 | H14 | 98.0° | 92.9° |
| N23 | C24 | C25 | H8 | 120.2° | 119.9° |
| N23 | C24 | C25 | H9 | 120.2° | 120.0° |
| N23 | C24 | C25 | N20 | 45.1° | 53.8° |
| N23 | C24 | H8 | H9 | 119.3° | 120.1° |
| C24 | N23 | C22 | H15 | 60.1° | 176.9° |
| C24 | N23 | C22 | H16 | 178.9° | 56.9° |
| N23 | C24 | C25 | H19 | 74.8° | 65.9° |
| N23 | C24 | C25 | H20 | 165.1° | 173.6° |
| C21 | N20 | C18 | C15 | 0.5° | 180.0° |
| C21 | N20 | C25 | C24 | 57.4° | 51.2° |
| C21 | N20 | C18 | C25 | 178.9° | 180.0° |
| C21 | N20 | C18 | O19 | 179.8° | 0.0° |
| N20 | C21 | H6 | H7 | 121.8° | 120.4° |
| N20 | C21 | C22 | H15 | 55.5° | 173.8° |
| N20 | C21 | C22 | H16 | 176.6° | 66.1° |
| C21 | N20 | C25 | H19 | 62.6° | 68.6° |
| C21 | N20 | C25 | H20 | 177.4° | 171.0° |
| C12 | C13 | C14 | C15 | 166.4° | 164.3° |
| C12 | C13 | C14 | H13 | 47.4° | 46.2° |
| C12 | C13 | C14 | H14 | 74.6° | 77.5° |
| C13 | C14 | C15 | H13 | 119.0° | 118.1° |
| C13 | C14 | C15 | H14 | 119.0° | 118.2° |
| C13 | C14 | C15 | C18 | 97.6° | 143.6° |
| C14 | C13 | C12 | H4 | 0.0° | 0.9° |
| C13 | C14 | C15 | H5 | 137.8° | 93.2° |
| C13 | C14 | H13 | H14 | 122.9° | 123.8° |
| C14 | C15 | C18 | H5 | 124.3° | 123.3° |
| C14 | C15 | C18 | N20 | 172.2° | 65.0° |
| C14 | C15 | C18 | O19 | 8.4° | 115.0° |
| C15 | C14 | H13 | H14 | 122.9° | 123.7° |
| C15 | C18 | N20 | O19 | 179.3° | 180.0° |
| C15 | C18 | N20 | C25 | 179.4° | 0.0° |
| C18 | C15 | C14 | H13 | 21.4° | 98.3° |
| C18 | C15 | C14 | H14 | 143.4° | 25.3° |
| C24 | C25 | N20 | C18 | 121.7° | 128.8° |
| C24 | C25 | N20 | H19 | 119.9° | 119.8° |
| C24 | C25 | N20 | H20 | 120.0° | 119.8° |
| C25 | C24 | H8 | H9 | 119.4° | 120.1° |
| C25 | C24 | N23 | H17 | 71.1° | 61.0° |
| C24 | C25 | H19 | H20 | 120.1° | 120.5° |
| N20 | C18 | C15 | H5 | 63.5° | 58.3° |
| C18 | N20 | C21 | H6 | 7.8° | 111.5° |
| C18 | N20 | C21 | H7 | 129.1° | 8.9° |
| C18 | N20 | C25 | H19 | 118.4° | 111.4° |
| C18 | N20 | C25 | H20 | 1.7° | 9.0° |
| C25 | N20 | C18 | O19 | 1.3° | 180.0° |
| C25 | N20 | C21 | H6 | 173.2° | 68.6° |
| C25 | N20 | C21 | H7 | 51.9° | 171.0° |
| N20 | C25 | C24 | H8 | 165.4° | 173.8° |
| N20 | C25 | C24 | H9 | 75.1° | 66.2° |
| N20 | C25 | H19 | H20 | 120.1° | 120.4° |
| O19 | C18 | C15 | H5 | 115.9° | 121.7° |
| H1 | C4 | C5 | H2 | 0.3° | 0.0° |
| H5 | C15 | C14 | H13 | 103.2° | 24.9° |
| H5 | C15 | C14 | H14 | 18.8° | 148.6° |
| H6 | C21 | C22 | H15 | 63.8° | 54.0° |
| H6 | C21 | C22 | H16 | 57.2° | 174.1° |
| H7 | C21 | C22 | H15 | 174.9° | 66.4° |
| H7 | C21 | C22 | H16 | 64.1° | 53.7° |
| H8 | C24 | N23 | H17 | 49.1° | 58.9° |
| H8 | C24 | C25 | H19 | 45.4° | 54.1° |
| H8 | C24 | C25 | H20 | 74.7° | 66.5° |
| H9 | C24 | N23 | H17 | 168.7° | 179.0° |
| H9 | C24 | C25 | H19 | 165.0° | 174.1° |
| H9 | C24 | C25 | H20 | 44.9° | 53.6° |
| H15 | C22 | N23 | H17 | 178.8° | 58.9° |
| H16 | C22 | N23 | H17 | 57.8° | 179.0° |
