94I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C7 | sing | 1.38Å | 1.36Å | |
| O1 | C15 | doub | 1.22Å | 1.22Å | |
| N7 | C16 | doub | 1.30Å | 1.32Å | |
| C7 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | C6 | sing | 1.47Å | 1.49Å | |
| C15 | N6 | sing | 1.35Å | 1.34Å | |
| N4 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | N6 | sing | 1.38Å | 1.33Å | |
| C16 | N8 | sing | 1.37Å | 1.32Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C9 | N5 | sing | 1.44Å | 1.46Å | |
| C8 | N5 | sing | 1.38Å | 1.40Å | |
| C8 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| N3 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| N5 | C14 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C14 | C13 | sing | 1.46Å | 1.53Å | |
| C12 | C13 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C7 | N4 | 119.7° | 120.0° |
| N9 | C7 | C6 | 122.0° | 120.0° |
| C7 | N9 | H15 | 109.5° | 120.0° |
| C7 | N9 | H16 | 109.5° | 120.0° |
| O1 | C15 | C6 | 120.4° | 120.0° |
| O1 | C15 | N6 | 126.1° | 120.0° |
| N7 | C16 | N6 | 121.4° | 120.0° |
| N7 | C16 | N8 | 120.5° | 120.0° |
| C16 | N7 | H14 | 112.0° | 120.0° |
| N4 | C7 | C6 | 118.3° | 120.0° |
| C7 | N4 | C8 | 122.6° | 120.1° |
| C7 | C6 | C15 | 124.0° | 120.0° |
| C7 | C6 | N3 | 119.5° | 120.0° |
| C6 | C15 | N6 | 113.3° | 120.0° |
| C15 | C6 | N3 | 116.4° | 120.0° |
| C15 | N6 | C16 | 128.2° | 120.0° |
| C15 | N6 | H11 | 115.9° | 120.0° |
| N4 | C8 | N5 | 116.5° | 120.1° |
| N4 | C8 | C5 | 118.4° | 120.0° |
| C6 | N3 | C5 | 122.5° | 120.0° |
| N6 | C16 | N8 | 118.2° | 120.0° |
| C16 | N6 | H11 | 115.9° | 120.0° |
| C16 | N8 | H12 | 120.0° | 120.0° |
| C16 | N8 | H13 | 120.0° | 119.9° |
| C9 | C10 | C11 | 118.5° | 112.3° |
| C10 | C9 | N5 | 106.5° | 112.0° |
| C10 | C9 | H7 | 110.2° | 109.0° |
| C10 | C9 | H8 | 110.2° | 108.9° |
| C9 | C10 | H9 | 107.2° | 108.9° |
| C9 | C10 | H10 | 107.1° | 108.9° |
| C10 | C11 | C12 | 117.2° | 113.0° |
| C11 | C10 | H9 | 107.2° | 108.9° |
| C11 | C10 | H10 | 107.2° | 108.9° |
| C10 | C11 | H18 | 107.5° | 108.8° |
| C10 | C11 | H19 | 107.5° | 108.8° |
| C9 | N5 | C8 | 122.2° | 111.0° |
| C9 | N5 | C14 | 121.5° | 109.4° |
| N5 | C9 | H7 | 110.2° | 109.0° |
| N5 | C9 | H8 | 110.2° | 109.0° |
| N5 | C8 | C5 | 124.8° | 119.9° |
| C8 | N5 | C14 | 115.8° | 111.0° |
| C8 | C5 | N3 | 118.6° | 120.0° |
| C8 | C5 | C4 | 126.8° | 120.0° |
| C11 | C12 | C13 | 116.2° | 108.8° |
| C11 | C12 | H6 | 107.8° | 109.6° |
| C12 | C11 | H18 | 107.5° | 108.8° |
| C12 | C11 | H19 | 107.5° | 108.7° |
| C11 | C12 | H21 | 107.8° | 109.7° |
| N3 | C5 | C4 | 114.4° | 120.0° |
| N5 | C14 | C13 | 113.1° | 112.9° |
| N5 | C14 | H3 | 108.6° | 108.8° |
| N5 | C14 | H4 | 108.6° | 108.7° |
| C5 | C4 | C3 | 119.4° | 120.9° |
| C5 | C4 | C1 | 122.7° | 120.9° |
| C14 | C13 | C12 | 116.1° | 111.6° |
| C13 | C14 | H3 | 108.6° | 108.8° |
| C13 | C14 | H4 | 108.6° | 108.8° |
| C14 | C13 | H5 | 107.8° | 109.0° |
| C14 | C13 | H20 | 107.8° | 109.1° |
| C12 | C13 | H5 | 107.8° | 109.0° |
| C13 | C12 | H6 | 107.8° | 109.5° |
| C12 | C13 | H20 | 107.8° | 109.0° |
| C13 | C12 | H21 | 107.8° | 109.6° |
| C3 | C4 | C1 | 117.7° | 118.2° |
| C4 | C3 | N2 | 120.8° | 118.9° |
| C4 | C3 | H1 | 119.6° | 120.5° |
| C4 | C1 | N1 | 119.3° | 118.9° |
| C4 | C1 | H17 | 120.4° | 120.6° |
| C3 | N2 | C2 | 119.8° | 121.0° |
| N2 | C3 | H1 | 119.6° | 120.6° |
| C1 | N1 | C2 | 121.5° | 121.0° |
| N1 | C1 | H17 | 120.3° | 120.5° |
| N2 | C2 | N1 | 120.9° | 122.1° |
| N2 | C2 | H2 | 119.6° | 119.0° |
| N1 | C2 | H2 | 119.5° | 119.0° |
| H3 | C14 | H4 | 109.5° | 108.8° |
| H5 | C13 | H20 | 109.5° | 109.1° |
| H6 | C12 | H21 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.4° | 109.0° |
| H9 | C10 | H10 | 109.4° | 108.9° |
| H12 | N8 | H13 | 120.0° | 120.0° |
| H15 | N9 | H16 | 109.5° | 120.0° |
| H18 | C11 | H19 | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C7 | N4 | C6 | 179.0° | 179.7° |
| N9 | C7 | C6 | C15 | 0.0° | 0.4° |
| N9 | C7 | N4 | C8 | 179.5° | 180.0° |
| N9 | C7 | C6 | N3 | 179.9° | 180.0° |
| C7 | N9 | H15 | H16 | 120.0° | 179.9° |
| O1 | C15 | C6 | C7 | 9.3° | 5.5° |
| O1 | C15 | C6 | N6 | 175.8° | 179.9° |
| O1 | C15 | C6 | N3 | 170.5° | 174.1° |
| O1 | C15 | N6 | C16 | 4.9° | 0.1° |
| O1 | C15 | N6 | H11 | 175.1° | 180.0° |
| N7 | C16 | N6 | C15 | 1.2° | 0.1° |
| N7 | C16 | N6 | N8 | 179.3° | 179.9° |
| N7 | C16 | N6 | H11 | 178.8° | 180.0° |
| N7 | C16 | N8 | H12 | 179.3° | 180.0° |
| N7 | C16 | N8 | H13 | 0.7° | 0.1° |
| N4 | C7 | C6 | C15 | 179.1° | 180.0° |
| N4 | C7 | C6 | N3 | 1.1° | 0.3° |
| C7 | N4 | C8 | N5 | 176.4° | 180.0° |
| C7 | N4 | C8 | C5 | 2.4° | 0.0° |
| N4 | C7 | N9 | H15 | 0.0° | 5.3° |
| N4 | C7 | N9 | H16 | 120.0° | 174.6° |
| C7 | C6 | C15 | N3 | 179.9° | 179.7° |
| C7 | C6 | C15 | N6 | 166.4° | 174.3° |
| C6 | C7 | N4 | C8 | 1.5° | 0.3° |
| C7 | C6 | N3 | C5 | 1.8° | 0.0° |
| C6 | C7 | N9 | H15 | 179.0° | 174.4° |
| C6 | C7 | N9 | H16 | 61.0° | 5.7° |
| C6 | C15 | N6 | C16 | 179.6° | 180.0° |
| C15 | C6 | N3 | C5 | 178.3° | 179.7° |
| C6 | C15 | N6 | H11 | 0.4° | 0.1° |
| N6 | C15 | C6 | N3 | 13.7° | 6.0° |
| C15 | N6 | C16 | H11 | 180.0° | 179.9° |
| C15 | N6 | C16 | N8 | 179.5° | 180.0° |
| N4 | C8 | N5 | C9 | 53.1° | 0.0° |
| N4 | C8 | N5 | C5 | 173.5° | 180.0° |
| N4 | C8 | C5 | N3 | 3.0° | 0.3° |
| N4 | C8 | N5 | C14 | 118.7° | 121.9° |
| N4 | C8 | C5 | C4 | 177.4° | 179.9° |
| C6 | N3 | C5 | C8 | 2.7° | 0.3° |
| C6 | N3 | C5 | C4 | 177.9° | 180.0° |
| N6 | C16 | N8 | H12 | 0.0° | 0.1° |
| N6 | C16 | N8 | H13 | 180.0° | 180.0° |
| N6 | C16 | N7 | H14 | 179.2° | 180.0° |
| N8 | C16 | N6 | H11 | 0.5° | 0.1° |
| C16 | N8 | H12 | H13 | 180.0° | 179.9° |
| N8 | C16 | N7 | H14 | 0.0° | 0.1° |
| C9 | C10 | C11 | H9 | 121.3° | 120.7° |
| C9 | C10 | C11 | H10 | 121.3° | 120.7° |
| C10 | C9 | N5 | H7 | 119.6° | 120.6° |
| C10 | C9 | N5 | H8 | 119.6° | 120.5° |
| C10 | C9 | N5 | C8 | 109.8° | 140.7° |
| C9 | C10 | C11 | C12 | 19.0° | 41.7° |
| C10 | C9 | N5 | C14 | 61.5° | 96.5° |
| C10 | C9 | H7 | H8 | 121.4° | 118.7° |
| C9 | C10 | H9 | H10 | 115.9° | 118.6° |
| C9 | C10 | C11 | H18 | 140.1° | 162.6° |
| C9 | C10 | C11 | H19 | 102.1° | 79.2° |
| C11 | C10 | C9 | N5 | 64.0° | 41.1° |
| C10 | C11 | C12 | H18 | 121.1° | 120.9° |
| C10 | C11 | C12 | H19 | 121.1° | 120.9° |
| C10 | C11 | C12 | C13 | 57.5° | 92.2° |
| C10 | C11 | C12 | H6 | 63.5° | 27.6° |
| C11 | C10 | C9 | H7 | 176.5° | 79.5° |
| C11 | C10 | C9 | H8 | 55.6° | 161.6° |
| C11 | C10 | H9 | H10 | 115.9° | 118.6° |
| C10 | C11 | H18 | H19 | 116.5° | 118.3° |
| C10 | C11 | C12 | H21 | 178.5° | 148.0° |
| C9 | N5 | C8 | C14 | 171.8° | 121.9° |
| C9 | N5 | C8 | C5 | 133.4° | 180.0° |
| C9 | N5 | C14 | C13 | 25.5° | 83.3° |
| C9 | N5 | C14 | H3 | 95.1° | 155.9° |
| C9 | N5 | C14 | H4 | 146.0° | 37.6° |
| N5 | C9 | H7 | H8 | 121.4° | 118.8° |
| N5 | C9 | C10 | H9 | 174.7° | 79.6° |
| N5 | C9 | C10 | H10 | 57.3° | 161.8° |
| N5 | C8 | C5 | N3 | 176.4° | 179.7° |
| N5 | C8 | C5 | C4 | 9.1° | 0.0° |
| C8 | N5 | C14 | C13 | 162.7° | 153.9° |
| C8 | N5 | C14 | H3 | 76.8° | 33.1° |
| C8 | N5 | C14 | H4 | 42.1° | 85.2° |
| C8 | N5 | C9 | H7 | 9.7° | 98.7° |
| C8 | N5 | C9 | H8 | 130.6° | 20.2° |
| C8 | C5 | N3 | C4 | 175.1° | 179.7° |
| C5 | C8 | N5 | C14 | 54.8° | 58.0° |
| C8 | C5 | C4 | C3 | 44.8° | 144.7° |
| C8 | C5 | C4 | C1 | 140.6° | 35.3° |
| C11 | C12 | C13 | C14 | 6.8° | 77.2° |
| C11 | C12 | C13 | H6 | 121.0° | 119.8° |
| C11 | C12 | C13 | H21 | 121.0° | 119.9° |
| C11 | C12 | C13 | H5 | 127.7° | 162.3° |
| C11 | C12 | H6 | H21 | 116.9° | 120.4° |
| C12 | C11 | C10 | H9 | 102.4° | 162.4° |
| C12 | C11 | C10 | H10 | 140.3° | 79.0° |
| C12 | C11 | H18 | H19 | 116.5° | 118.2° |
| C11 | C12 | C13 | H20 | 114.2° | 43.3° |
| N3 | C5 | C4 | C3 | 129.8° | 35.0° |
| N3 | C5 | C4 | C1 | 44.8° | 145.0° |
| N5 | C14 | C13 | H3 | 120.6° | 120.8° |
| N5 | C14 | C13 | H4 | 120.5° | 120.8° |
| N5 | C14 | C13 | C12 | 70.8° | 61.4° |
| N5 | C14 | H3 | H4 | 118.4° | 118.3° |
| N5 | C14 | C13 | H5 | 168.2° | 178.1° |
| C14 | N5 | C9 | H7 | 179.0° | 24.2° |
| C14 | N5 | C9 | H8 | 58.1° | 143.0° |
| N5 | C14 | C13 | H20 | 50.2° | 59.1° |
| C5 | C4 | C3 | C1 | 174.9° | 180.0° |
| C5 | C4 | C3 | N2 | 177.6° | 180.0° |
| C5 | C4 | C1 | N1 | 177.6° | 180.0° |
| C5 | C4 | C3 | H1 | 2.5° | 0.3° |
| C5 | C4 | C1 | H17 | 2.4° | 0.1° |
| C14 | C13 | C12 | H5 | 120.9° | 120.5° |
| C14 | C13 | C12 | H20 | 121.0° | 120.6° |
| C13 | C14 | H3 | H4 | 118.4° | 118.4° |
| C14 | C13 | H5 | H20 | 117.0° | 119.0° |
| C14 | C13 | C12 | H6 | 127.8° | 42.6° |
| C14 | C13 | C12 | H21 | 114.2° | 162.8° |
| C12 | C13 | C14 | H3 | 49.7° | 177.8° |
| C12 | C13 | C14 | H4 | 168.7° | 59.4° |
| C12 | C13 | H5 | H20 | 117.0° | 118.9° |
| C13 | C12 | H6 | H21 | 116.9° | 120.2° |
| C13 | C12 | C11 | H18 | 178.6° | 146.9° |
| C13 | C12 | C11 | H19 | 63.6° | 28.7° |
| C4 | C3 | N2 | H1 | 180.0° | 179.7° |
| C3 | C4 | C1 | N1 | 2.9° | 0.0° |
| C4 | C3 | N2 | C2 | 1.1° | 0.3° |
| C3 | C4 | C1 | H17 | 177.1° | 180.0° |
| C1 | C4 | C3 | N2 | 2.7° | 0.1° |
| C4 | C1 | N1 | H17 | 180.0° | 179.9° |
| C4 | C1 | N1 | C2 | 1.6° | 0.2° |
| C1 | C4 | C3 | H1 | 177.3° | 179.7° |
| C3 | N2 | C2 | N1 | 0.3° | 0.5° |
| C3 | N2 | C2 | H2 | 179.7° | 179.9° |
| C1 | N1 | C2 | N2 | 0.0° | 0.5° |
| C1 | N1 | C2 | H2 | 180.0° | 179.9° |
| N2 | C2 | N1 | H2 | 180.0° | 179.6° |
| C2 | N2 | C3 | H1 | 178.9° | 180.0° |
| C2 | N1 | C1 | H17 | 178.4° | 179.8° |
| H3 | C14 | C13 | H5 | 71.2° | 57.3° |
| H3 | C14 | C13 | H20 | 170.7° | 61.7° |
| H4 | C14 | C13 | H5 | 47.7° | 61.0° |
| H4 | C14 | C13 | H20 | 70.4° | 180.0° |
| H5 | C13 | C12 | H6 | 111.3° | 77.9° |
| H5 | C13 | C12 | H21 | 6.7° | 42.4° |
| H6 | C12 | C11 | H18 | 57.6° | 93.3° |
| H6 | C12 | C11 | H19 | 175.4° | 148.5° |
| H6 | C12 | C13 | H20 | 6.8° | 163.1° |
| H7 | C9 | C10 | H9 | 55.2° | 159.8° |
| H7 | C9 | C10 | H10 | 62.2° | 41.2° |
| H8 | C9 | C10 | H9 | 65.7° | 41.0° |
| H8 | C9 | C10 | H10 | 176.9° | 77.6° |
| H9 | C10 | C11 | H18 | 18.8° | 76.7° |
| H9 | C10 | C11 | H19 | 136.6° | 41.5° |
| H10 | C10 | C11 | H18 | 98.6° | 41.9° |
| H10 | C10 | C11 | H19 | 19.2° | 160.1° |
| H18 | C11 | C12 | H21 | 60.4° | 27.1° |
| H19 | C11 | C12 | H21 | 57.4° | 91.1° |
| H20 | C13 | C12 | H21 | 124.8° | 76.6° |
