98A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | N25 | doub | 1.30Å | 1.31Å | Aromatic |
| C24 | N23 | sing | 1.33Å | 1.41Å | Aromatic |
| N25 | N08 | sing | 1.40Å | 1.36Å | Aromatic |
| N23 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.39Å | Aromatic |
| N08 | C09 | sing | 1.38Å | 1.45Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.50Å | |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | N14 | sing | 1.47Å | 1.40Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C19 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.49Å | 1.48Å | |
| C15 | N20 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.38Å | 1.40Å | |
| N11 | C22 | sing | 1.47Å | 1.50Å | |
| N11 | C12 | sing | 1.47Å | 1.51Å | |
| C05 | C04 | sing | 1.41Å | 1.46Å | Aromatic |
| C05 | C27 | doub | 1.36Å | 1.41Å | Aromatic |
| N14 | C21 | sing | 1.47Å | 1.39Å | |
| C04 | N03 | doub | 1.31Å | 1.36Å | Aromatic |
| C27 | N02 | sing | 1.35Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| N03 | N02 | sing | 1.40Å | 1.38Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.52Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C24 | N23 | 126.2° | 122.3° |
| C24 | N25 | N08 | 116.9° | 120.0° |
| N25 | C24 | H8 | 116.9° | 118.8° |
| C24 | N23 | C10 | 118.4° | 121.6° |
| N23 | C24 | H8 | 116.9° | 118.9° |
| N25 | N08 | C07 | 129.7° | 132.8° |
| N25 | N08 | C09 | 123.5° | 118.3° |
| N23 | C10 | C09 | 120.0° | 119.2° |
| N23 | C10 | N11 | 118.2° | 120.4° |
| C07 | N08 | C09 | 106.8° | 108.8° |
| N08 | C07 | C06 | 112.1° | 108.8° |
| N08 | C07 | H14 | 124.0° | 125.6° |
| N08 | C09 | C10 | 115.1° | 118.5° |
| N08 | C09 | C26 | 106.3° | 108.0° |
| C07 | C06 | C26 | 103.8° | 107.5° |
| C07 | C06 | C05 | 124.7° | 126.2° |
| C06 | C07 | H14 | 123.9° | 125.6° |
| C09 | C10 | N11 | 121.9° | 120.4° |
| C10 | C09 | C26 | 138.6° | 133.5° |
| C10 | N11 | C22 | 119.2° | 120.9° |
| C10 | N11 | C12 | 122.1° | 120.9° |
| C17 | C18 | C19 | 116.4° | 118.6° |
| C18 | C17 | N16 | 124.5° | 119.2° |
| C18 | C17 | H3 | 117.8° | 120.4° |
| C17 | C18 | H17 | 121.8° | 120.7° |
| C18 | C19 | N20 | 124.0° | 119.2° |
| C19 | C18 | H17 | 121.8° | 120.8° |
| C18 | C19 | H18 | 118.0° | 120.4° |
| C09 | C26 | C06 | 111.0° | 106.9° |
| C09 | C26 | H9 | 124.5° | 126.6° |
| C17 | N16 | C15 | 110.1° | 120.8° |
| N16 | C17 | H3 | 117.8° | 120.4° |
| N14 | C13 | C12 | 112.7° | 109.3° |
| C13 | N14 | C15 | 119.0° | 111.0° |
| C13 | N14 | C21 | 120.4° | 111.3° |
| N14 | C13 | H1 | 108.7° | 109.5° |
| N14 | C13 | H2 | 108.6° | 109.5° |
| C13 | C12 | N11 | 109.2° | 108.5° |
| C12 | C13 | H1 | 108.7° | 109.5° |
| C12 | C13 | H2 | 108.7° | 109.5° |
| C13 | C12 | H15 | 109.5° | 109.7° |
| C13 | C12 | H16 | 109.6° | 109.6° |
| C19 | N20 | C15 | 110.0° | 120.7° |
| N20 | C19 | H18 | 118.0° | 120.3° |
| N16 | C15 | N20 | 135.0° | 121.6° |
| N16 | C15 | N14 | 112.0° | 119.2° |
| C26 | C06 | C05 | 131.6° | 126.3° |
| C06 | C26 | H9 | 124.5° | 126.5° |
| C06 | C05 | C04 | 128.0° | 126.2° |
| C06 | C05 | C27 | 130.6° | 126.2° |
| N20 | C15 | N14 | 113.0° | 119.2° |
| C15 | N14 | C21 | 117.8° | 111.0° |
| C22 | N11 | C12 | 116.9° | 118.2° |
| N11 | C22 | C21 | 109.8° | 108.6° |
| N11 | C22 | H6 | 109.4° | 109.6° |
| N11 | C22 | H7 | 109.4° | 109.8° |
| N11 | C12 | H15 | 109.6° | 109.6° |
| N11 | C12 | H16 | 109.5° | 109.7° |
| C04 | C05 | C27 | 101.4° | 107.6° |
| C05 | C04 | N03 | 112.9° | 108.2° |
| C05 | C04 | H13 | 123.5° | 126.0° |
| C05 | C27 | N02 | 110.3° | 107.6° |
| C05 | C27 | H19 | 124.9° | 126.2° |
| N14 | C21 | C22 | 111.8° | 109.3° |
| N14 | C21 | H4 | 108.9° | 109.5° |
| N14 | C21 | H5 | 108.9° | 109.6° |
| C04 | N03 | N02 | 105.7° | 108.4° |
| N03 | C04 | H13 | 123.5° | 125.9° |
| C27 | N02 | N03 | 109.7° | 108.2° |
| C27 | N02 | C01 | 125.1° | 125.9° |
| N02 | C27 | H19 | 124.9° | 126.2° |
| C22 | C21 | H4 | 108.9° | 109.5° |
| C22 | C21 | H5 | 108.9° | 109.5° |
| C21 | C22 | H6 | 109.4° | 109.7° |
| C21 | C22 | H7 | 109.4° | 109.7° |
| N03 | N02 | C01 | 125.2° | 125.9° |
| N02 | C01 | H10 | 109.5° | 109.5° |
| N02 | C01 | H11 | 109.4° | 109.5° |
| N02 | C01 | H12 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.6° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C24 | N23 | H8 | 180.0° | 179.1° |
| N25 | C24 | N23 | C10 | 2.0° | 0.6° |
| C24 | N25 | N08 | C07 | 179.1° | 179.4° |
| C24 | N25 | N08 | C09 | 0.0° | 0.6° |
| N23 | C24 | N25 | N08 | 1.1° | 0.9° |
| C24 | N23 | C10 | C09 | 1.7° | 0.0° |
| C24 | N23 | C10 | N11 | 179.3° | 179.7° |
| N25 | N08 | C07 | C09 | 179.2° | 180.0° |
| N25 | N08 | C07 | C06 | 179.7° | 180.0° |
| N25 | N08 | C09 | C10 | 0.2° | 0.0° |
| N25 | N08 | C09 | C26 | 179.6° | 180.0° |
| N08 | N25 | C24 | H8 | 178.9° | 180.0° |
| N25 | N08 | C07 | H14 | 0.2° | 0.0° |
| N23 | C10 | C09 | N08 | 0.7° | 0.2° |
| N23 | C10 | C09 | N11 | 178.9° | 179.8° |
| N23 | C10 | C09 | C26 | 179.6° | 179.7° |
| N23 | C10 | N11 | C22 | 17.4° | 157.1° |
| N23 | C10 | N11 | C12 | 178.6° | 22.8° |
| C10 | N23 | C24 | H8 | 178.0° | 179.7° |
| N08 | C07 | C06 | H14 | 180.0° | 180.0° |
| C07 | N08 | C09 | C10 | 179.4° | 179.9° |
| C07 | N08 | C09 | C26 | 0.4° | 0.0° |
| N08 | C07 | C06 | C26 | 0.4° | 0.0° |
| N08 | C07 | C06 | C05 | 179.6° | 179.9° |
| C09 | N08 | C07 | C06 | 0.5° | 0.0° |
| N08 | C09 | C10 | C26 | 179.7° | 179.9° |
| N08 | C09 | C10 | N11 | 179.7° | 180.0° |
| N08 | C09 | C26 | C06 | 0.1° | 0.0° |
| N08 | C09 | C26 | H9 | 179.9° | 179.9° |
| C09 | N08 | C07 | H14 | 179.5° | 180.0° |
| C07 | C06 | C26 | C09 | 0.2° | 0.0° |
| C07 | C06 | C26 | C05 | 179.9° | 179.9° |
| C07 | C06 | C05 | C04 | 8.2° | 180.0° |
| C07 | C06 | C05 | C27 | 170.9° | 0.0° |
| C07 | C06 | C26 | H9 | 179.8° | 180.0° |
| C10 | C09 | C26 | C06 | 179.6° | 179.9° |
| C09 | C10 | N11 | C22 | 163.6° | 23.1° |
| C09 | C10 | N11 | C12 | 0.4° | 156.9° |
| C10 | C09 | C26 | H9 | 0.4° | 0.1° |
| N11 | C10 | C09 | C26 | 0.6° | 0.1° |
| C10 | N11 | C12 | C13 | 148.0° | 128.9° |
| C10 | N11 | C22 | C12 | 164.8° | 180.0° |
| C10 | N11 | C22 | C21 | 167.9° | 128.8° |
| C10 | N11 | C22 | H6 | 47.9° | 111.4° |
| C10 | N11 | C22 | H7 | 72.0° | 9.0° |
| C10 | N11 | C12 | H15 | 92.0° | 9.1° |
| C10 | N11 | C12 | H16 | 28.1° | 111.4° |
| C17 | C18 | C19 | H17 | 180.0° | 179.8° |
| C18 | C17 | N16 | H3 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 1.1° | 0.5° |
| C18 | C17 | N16 | C15 | 0.3° | 0.0° |
| C17 | C18 | C19 | H18 | 178.9° | 180.0° |
| C19 | C18 | C17 | N16 | 0.4° | 0.2° |
| C18 | C19 | N20 | H18 | 180.0° | 179.5° |
| C18 | C19 | N20 | C15 | 0.9° | 0.5° |
| C19 | C18 | C17 | H3 | 179.5° | 179.8° |
| C09 | C26 | C06 | H9 | 180.0° | 180.0° |
| C09 | C26 | C06 | C05 | 179.9° | 179.9° |
| C17 | N16 | C15 | N20 | 0.6° | 0.0° |
| C17 | N16 | C15 | N14 | 179.6° | 179.7° |
| N16 | C17 | C18 | H17 | 179.5° | 180.0° |
| N14 | C13 | C12 | H1 | 120.5° | 120.0° |
| N14 | C13 | C12 | H2 | 120.4° | 120.0° |
| C13 | N14 | C15 | N16 | 13.2° | 0.3° |
| C13 | N14 | C15 | N20 | 166.7° | 180.0° |
| C13 | N14 | C15 | C21 | 161.1° | 124.3° |
| N14 | C13 | C12 | N11 | 45.1° | 53.8° |
| C13 | N14 | C21 | C22 | 52.6° | 63.1° |
| N14 | C13 | H1 | H2 | 118.5° | 120.1° |
| C13 | N14 | C21 | H4 | 173.0° | 56.8° |
| C13 | N14 | C21 | H5 | 67.8° | 176.9° |
| N14 | C13 | C12 | H15 | 74.9° | 173.5° |
| N14 | C13 | C12 | H16 | 165.0° | 66.0° |
| C12 | C13 | N14 | C15 | 164.9° | 172.7° |
| C13 | C12 | N11 | C22 | 47.6° | 51.1° |
| C13 | C12 | N11 | H15 | 119.9° | 119.8° |
| C13 | C12 | N11 | H16 | 120.0° | 119.8° |
| C12 | C13 | N14 | C21 | 4.2° | 63.1° |
| C12 | C13 | H1 | H2 | 118.5° | 120.0° |
| C13 | C12 | H15 | H16 | 120.2° | 120.4° |
| C19 | N20 | C15 | N16 | 0.0° | 0.3° |
| C19 | N20 | C15 | N14 | 179.8° | 180.0° |
| N20 | C19 | C18 | H17 | 178.9° | 179.7° |
| N16 | C15 | N20 | N14 | 179.8° | 179.7° |
| N16 | C15 | N14 | C21 | 147.9° | 124.0° |
| C15 | N16 | C17 | H3 | 179.7° | 180.0° |
| C26 | C06 | C05 | C04 | 171.7° | 0.0° |
| C26 | C06 | C05 | C27 | 9.2° | 179.9° |
| C26 | C06 | C07 | H14 | 179.5° | 180.0° |
| C06 | C05 | C04 | C27 | 179.3° | 180.0° |
| C06 | C05 | C04 | N03 | 179.8° | 180.0° |
| C06 | C05 | C27 | N02 | 179.6° | 180.0° |
| C05 | C06 | C26 | H9 | 0.1° | 0.0° |
| C06 | C05 | C04 | H13 | 0.2° | 0.3° |
| C05 | C06 | C07 | H14 | 0.4° | 0.0° |
| C06 | C05 | C27 | H19 | 0.4° | 0.0° |
| N20 | C15 | N14 | C21 | 32.2° | 55.7° |
| C15 | N20 | C19 | H18 | 179.1° | 180.0° |
| C15 | N14 | C21 | C22 | 146.5° | 172.8° |
| C15 | N14 | C13 | H1 | 44.4° | 52.8° |
| C15 | N14 | C13 | H2 | 74.7° | 67.3° |
| C15 | N14 | C21 | H4 | 26.2° | 67.3° |
| C15 | N14 | C21 | H5 | 93.1° | 52.8° |
| N11 | C22 | C21 | N14 | 46.5° | 53.8° |
| N11 | C22 | C21 | H6 | 120.1° | 119.7° |
| N11 | C22 | C21 | H7 | 120.1° | 119.9° |
| N11 | C22 | C21 | H4 | 166.9° | 66.1° |
| N11 | C22 | C21 | H5 | 73.8° | 173.8° |
| N11 | C22 | H6 | H7 | 119.9° | 120.5° |
| C22 | N11 | C12 | H15 | 72.3° | 170.9° |
| C22 | N11 | C12 | H16 | 167.6° | 68.7° |
| C12 | N11 | C22 | C21 | 3.1° | 51.1° |
| N11 | C12 | C13 | H1 | 165.6° | 173.7° |
| N11 | C12 | C13 | H2 | 75.4° | 66.2° |
| C12 | N11 | C22 | H6 | 117.0° | 68.6° |
| C12 | N11 | C22 | H7 | 123.1° | 171.0° |
| N11 | C12 | H15 | H16 | 120.1° | 120.5° |
| C05 | C04 | N03 | H13 | 180.0° | 179.7° |
| C04 | C05 | C27 | N02 | 0.4° | 0.0° |
| C05 | C04 | N03 | N02 | 1.0° | 0.0° |
| C04 | C05 | C27 | H19 | 179.6° | 180.0° |
| C27 | C05 | C04 | N03 | 0.9° | 0.0° |
| C05 | C27 | N02 | H19 | 180.0° | 180.0° |
| C05 | C27 | N02 | N03 | 0.2° | 0.0° |
| C05 | C27 | N02 | C01 | 179.6° | 180.0° |
| C27 | C05 | C04 | H13 | 179.1° | 179.7° |
| N14 | C21 | C22 | H4 | 120.4° | 119.9° |
| N14 | C21 | C22 | H5 | 120.4° | 120.0° |
| C21 | N14 | C13 | H1 | 116.2° | 176.9° |
| C21 | N14 | C13 | H2 | 124.7° | 56.8° |
| N14 | C21 | H4 | H5 | 118.9° | 120.1° |
| N14 | C21 | C22 | H6 | 166.6° | 65.9° |
| N14 | C21 | C22 | H7 | 73.5° | 173.7° |
| C04 | N03 | N02 | C27 | 0.8° | 0.0° |
| C04 | N03 | N02 | C01 | 179.8° | 180.0° |
| C27 | N02 | N03 | C01 | 179.4° | 180.0° |
| C27 | N02 | C01 | H10 | 179.3° | 90.0° |
| C27 | N02 | C01 | H11 | 59.3° | 150.0° |
| C27 | N02 | C01 | H12 | 60.7° | 30.0° |
| C22 | C21 | H4 | H5 | 119.0° | 120.0° |
| C21 | C22 | H6 | H7 | 119.8° | 120.5° |
| N03 | N02 | C01 | H10 | 0.0° | 90.1° |
| N03 | N02 | C01 | H11 | 120.0° | 29.9° |
| N03 | N02 | C01 | H12 | 120.0° | 150.0° |
| N02 | N03 | C04 | H13 | 179.0° | 179.7° |
| N03 | N02 | C27 | H19 | 179.8° | 180.0° |
| N02 | C01 | H10 | H11 | 120.0° | 120.0° |
| N02 | C01 | H10 | H12 | 120.0° | 120.0° |
| N02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C01 | N02 | C27 | H19 | 0.4° | 0.1° |
| H1 | C13 | C12 | H15 | 45.6° | 66.5° |
| H1 | C13 | C12 | H16 | 74.5° | 53.9° |
| H2 | C13 | C12 | H15 | 164.7° | 53.6° |
| H2 | C13 | C12 | H16 | 44.6° | 174.0° |
| H3 | C17 | C18 | H17 | 0.5° | 0.0° |
| H4 | C21 | C22 | H6 | 73.0° | 174.2° |
| H4 | C21 | C22 | H7 | 46.8° | 53.8° |
| H5 | C21 | C22 | H6 | 46.3° | 54.2° |
| H5 | C21 | C22 | H7 | 166.1° | 66.3° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H17 | C18 | C19 | H18 | 1.1° | 0.2° |
