96I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.45Å | |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C09 | sing | 1.51Å | 1.53Å | |
| O12 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | N08 | sing | 1.47Å | 1.45Å | |
| N06 | C05 | trip | 1.14Å | 1.13Å | |
| N08 | C07 | sing | 1.38Å | 1.46Å | |
| C05 | C04 | sing | 1.43Å | 1.53Å | |
| C07 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
| C07 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C24 | N25 | sing | 1.47Å | 1.45Å | |
| C24 | C26 | sing | 1.53Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C20 | C28 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.46Å | |
| C28 | C29 | sing | 1.43Å | 1.53Å | |
| C22 | N21 | sing | 1.47Å | 1.52Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| N21 | C27 | sing | 1.47Å | 1.53Å | |
| C29 | N30 | trip | 1.14Å | 1.13Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| N08 | H21 | sing | 0.97Å | 1.00Å | |
| N11 | H22 | sing | 0.97Å | 1.00Å | |
| N11 | H23 | sing | 0.97Å | 1.00Å | |
| N25 | H24 | sing | 1.01Å | 1.00Å | |
| N25 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H5 | 120.0° | 120.0° |
| C15 | C16 | H6 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.0° |
| C15 | C14 | H4 | 120.0° | 120.0° |
| C14 | C15 | H5 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | H6 | 120.0° | 120.0° |
| C16 | C17 | H10 | 120.0° | 120.0° |
| C14 | C13 | C18 | 120.1° | 120.0° |
| C14 | C13 | C09 | 119.9° | 120.0° |
| C13 | C14 | H4 | 120.0° | 120.0° |
| C17 | C18 | C13 | 119.9° | 120.0° |
| C18 | C17 | H10 | 120.0° | 120.0° |
| C17 | C18 | H11 | 120.1° | 120.0° |
| N11 | C10 | O12 | 119.9° | 120.0° |
| N11 | C10 | C09 | 120.1° | 120.0° |
| C10 | N11 | H22 | 120.0° | 120.0° |
| C10 | N11 | H23 | 120.0° | 120.0° |
| C18 | C13 | C09 | 120.0° | 120.0° |
| C13 | C18 | H11 | 120.0° | 120.0° |
| C13 | C09 | C10 | 108.8° | 109.5° |
| C13 | C09 | N08 | 110.5° | 109.5° |
| C13 | C09 | H9 | 108.9° | 109.4° |
| O12 | C10 | C09 | 119.9° | 120.0° |
| C10 | C09 | N08 | 109.8° | 109.5° |
| C10 | C09 | H9 | 108.9° | 109.5° |
| C09 | N08 | C07 | 119.0° | 120.0° |
| N08 | C09 | H9 | 109.9° | 109.5° |
| C09 | N08 | H21 | 107.1° | 120.0° |
| N06 | C05 | C04 | 179.9° | 180.0° |
| N08 | C07 | C04 | 120.3° | 119.6° |
| N08 | C07 | N19 | 118.6° | 119.6° |
| C07 | N08 | H21 | 107.0° | 120.0° |
| C05 | C04 | C07 | 121.0° | 120.4° |
| C05 | C04 | C03 | 120.9° | 120.4° |
| C04 | C07 | N19 | 121.1° | 120.8° |
| C07 | C04 | C03 | 118.1° | 119.1° |
| C07 | N19 | C20 | 122.0° | 121.9° |
| C04 | C03 | C02 | 120.1° | 120.9° |
| C04 | C03 | C28 | 119.9° | 118.3° |
| N19 | C20 | C28 | 120.7° | 120.8° |
| N19 | C20 | N21 | 116.8° | 119.6° |
| C24 | C23 | C22 | 113.5° | 109.2° |
| C23 | C24 | N25 | 108.8° | 109.5° |
| C23 | C24 | C26 | 115.2° | 109.1° |
| C24 | C23 | H14 | 108.5° | 109.5° |
| C24 | C23 | H15 | 108.4° | 109.5° |
| C23 | C24 | H16 | 108.0° | 109.5° |
| C23 | C22 | N21 | 111.6° | 109.5° |
| C23 | C22 | H12 | 108.9° | 109.4° |
| C23 | C22 | H13 | 109.0° | 109.5° |
| C22 | C23 | H14 | 108.4° | 109.5° |
| C22 | C23 | H15 | 108.5° | 109.5° |
| N25 | C24 | C26 | 108.8° | 109.5° |
| N25 | C24 | H16 | 107.9° | 109.5° |
| C24 | N25 | H24 | 109.5° | 111.0° |
| C24 | N25 | H25 | 109.5° | 111.0° |
| C24 | C26 | C27 | 116.1° | 109.3° |
| C26 | C24 | H16 | 107.9° | 109.6° |
| C24 | C26 | H17 | 107.8° | 109.5° |
| C24 | C26 | H18 | 107.8° | 109.5° |
| C02 | C03 | C28 | 120.0° | 120.8° |
| C03 | C02 | C01 | 114.0° | 109.5° |
| C03 | C02 | H7 | 108.3° | 109.4° |
| C03 | C02 | H8 | 108.3° | 109.5° |
| C03 | C28 | C20 | 118.2° | 119.1° |
| C03 | C28 | C29 | 119.2° | 120.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.4° |
| C01 | C02 | H7 | 108.3° | 109.5° |
| C01 | C02 | H8 | 108.3° | 109.5° |
| C28 | C20 | N21 | 122.5° | 119.6° |
| C20 | C28 | C29 | 122.7° | 120.4° |
| C20 | N21 | C22 | 117.7° | 111.0° |
| C20 | N21 | C27 | 120.1° | 111.0° |
| C28 | C29 | N30 | 179.6° | 179.9° |
| C22 | N21 | C27 | 107.9° | 111.1° |
| N21 | C22 | H12 | 108.9° | 109.4° |
| N21 | C22 | H13 | 108.9° | 109.5° |
| C26 | C27 | N21 | 117.5° | 109.5° |
| C27 | C26 | H17 | 107.8° | 109.5° |
| C27 | C26 | H18 | 107.8° | 109.5° |
| C26 | C27 | H19 | 107.4° | 109.4° |
| C26 | C27 | H20 | 107.4° | 109.4° |
| N21 | C27 | H19 | 107.4° | 109.5° |
| N21 | C27 | H20 | 107.4° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.4° | 109.5° |
| H17 | C26 | H18 | 109.4° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H22 | N11 | H23 | 120.0° | 120.0° |
| H24 | N25 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C14 | H4 | 179.7° | 180.0° |
| C15 | C16 | C17 | H10 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | C09 | 179.8° | 179.7° |
| C14 | C15 | C16 | H6 | 179.8° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.1° |
| C17 | C16 | C15 | H5 | 179.8° | 180.0° |
| C16 | C17 | C18 | H11 | 179.9° | 179.7° |
| C14 | C13 | C18 | C17 | 0.2° | 0.1° |
| C14 | C13 | C18 | C09 | 179.6° | 179.7° |
| C14 | C13 | C09 | C10 | 54.5° | 79.7° |
| C14 | C13 | C09 | N08 | 66.1° | 40.3° |
| C13 | C14 | C15 | H5 | 179.8° | 180.0° |
| C14 | C13 | C09 | H9 | 173.1° | 160.3° |
| C14 | C13 | C18 | H11 | 179.8° | 179.7° |
| C17 | C18 | C13 | H11 | 180.0° | 179.8° |
| C17 | C18 | C13 | C09 | 179.7° | 179.7° |
| C18 | C17 | C16 | H6 | 179.9° | 179.9° |
| N11 | C10 | C09 | C13 | 113.2° | 60.0° |
| N11 | C10 | O12 | C09 | 179.9° | 180.0° |
| N11 | C10 | C09 | N08 | 7.9° | 180.0° |
| N11 | C10 | C09 | H9 | 128.3° | 60.0° |
| C10 | N11 | H22 | H23 | 180.0° | 179.9° |
| C18 | C13 | C09 | C10 | 125.0° | 100.0° |
| C18 | C13 | C09 | N08 | 114.3° | 140.0° |
| C18 | C13 | C14 | H4 | 179.7° | 179.9° |
| C18 | C13 | C09 | H9 | 6.5° | 20.1° |
| C13 | C18 | C17 | H10 | 179.9° | 179.9° |
| C13 | C09 | C10 | O12 | 66.9° | 120.0° |
| C13 | C09 | C10 | N08 | 121.1° | 120.0° |
| C13 | C09 | C10 | H9 | 118.5° | 120.0° |
| C13 | C09 | N08 | H9 | 120.2° | 120.0° |
| C13 | C09 | N08 | C07 | 163.1° | 155.0° |
| C09 | C13 | C14 | H4 | 0.2° | 0.3° |
| C09 | C13 | C18 | H11 | 0.3° | 0.1° |
| C13 | C09 | N08 | H21 | 41.7° | 25.1° |
| O12 | C10 | C09 | N08 | 172.1° | 0.0° |
| O12 | C10 | C09 | H9 | 51.7° | 120.0° |
| O12 | C10 | N11 | H22 | 0.0° | 179.9° |
| O12 | C10 | N11 | H23 | 180.0° | 0.0° |
| C10 | C09 | N08 | H9 | 119.8° | 120.0° |
| C10 | C09 | N08 | C07 | 76.9° | 85.0° |
| C10 | C09 | N08 | H21 | 161.7° | 94.9° |
| C09 | C10 | N11 | H22 | 179.9° | 0.0° |
| C09 | C10 | N11 | H23 | 0.1° | 180.0° |
| C09 | N08 | C07 | H21 | 121.4° | 179.9° |
| C09 | N08 | C07 | C04 | 169.4° | 180.0° |
| C09 | N08 | C07 | N19 | 10.5° | 0.0° |
| N06 | C05 | C04 | C07 | 146.6° | 11.8° |
| N06 | C05 | C04 | C03 | 33.2° | 168.1° |
| N08 | C07 | C04 | C05 | 0.1° | 0.0° |
| N08 | C07 | C04 | N19 | 179.9° | 180.0° |
| N08 | C07 | C04 | C03 | 179.8° | 180.0° |
| N08 | C07 | N19 | C20 | 179.9° | 179.7° |
| C07 | N08 | C09 | H9 | 42.9° | 35.0° |
| C05 | C04 | C07 | C03 | 179.9° | 180.0° |
| C05 | C04 | C07 | N19 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C05 | C04 | C03 | C28 | 179.9° | 179.7° |
| C04 | C07 | N19 | C20 | 0.0° | 0.3° |
| C07 | C04 | C03 | C02 | 179.6° | 180.0° |
| C07 | C04 | C03 | C28 | 0.2° | 0.3° |
| C04 | C07 | N08 | H21 | 48.0° | 0.0° |
| N19 | C07 | C04 | C03 | 0.1° | 0.0° |
| C07 | N19 | C20 | C28 | 0.2° | 0.3° |
| C07 | N19 | C20 | N21 | 179.6° | 179.7° |
| N19 | C07 | N08 | H21 | 131.9° | 180.0° |
| C04 | C03 | C02 | C28 | 179.4° | 179.7° |
| C04 | C03 | C02 | C01 | 87.3° | 90.3° |
| C04 | C03 | C28 | C20 | 0.3° | 0.3° |
| C04 | C03 | C28 | C29 | 179.9° | 179.8° |
| C04 | C03 | C02 | H7 | 33.4° | 149.7° |
| C04 | C03 | C02 | H8 | 152.0° | 29.7° |
| N19 | C20 | C28 | C03 | 0.3° | 0.0° |
| N19 | C20 | C28 | N21 | 179.4° | 180.0° |
| N19 | C20 | C28 | C29 | 180.0° | 179.9° |
| N19 | C20 | N21 | C22 | 15.9° | 62.1° |
| N19 | C20 | N21 | C27 | 119.1° | 62.1° |
| C24 | C23 | C22 | H14 | 120.6° | 119.9° |
| C24 | C23 | C22 | H15 | 120.6° | 120.0° |
| C23 | C24 | N25 | C26 | 126.2° | 119.6° |
| C23 | C24 | N25 | H16 | 116.9° | 120.1° |
| C23 | C24 | C26 | H16 | 120.7° | 120.0° |
| C24 | C23 | C22 | N21 | 62.1° | 59.3° |
| C23 | C24 | C26 | C27 | 31.8° | 57.7° |
| C24 | C23 | C22 | H12 | 58.2° | 179.2° |
| C24 | C23 | C22 | H13 | 177.5° | 60.8° |
| C24 | C23 | H14 | H15 | 118.1° | 120.1° |
| C23 | C24 | C26 | H17 | 152.8° | 177.6° |
| C23 | C24 | C26 | H18 | 89.1° | 62.2° |
| C23 | C24 | N25 | H24 | 180.0° | 180.0° |
| C23 | C24 | N25 | H25 | 60.0° | 56.1° |
| C22 | C23 | C24 | N25 | 105.4° | 177.6° |
| C22 | C23 | C24 | C26 | 17.1° | 57.7° |
| C23 | C22 | N21 | C20 | 88.6° | 174.1° |
| C23 | C22 | N21 | H12 | 120.3° | 119.9° |
| C23 | C22 | N21 | H13 | 120.3° | 120.0° |
| C23 | C22 | N21 | C27 | 51.4° | 61.8° |
| C23 | C22 | H12 | H13 | 119.0° | 120.0° |
| C22 | C23 | H14 | H15 | 118.2° | 120.1° |
| C22 | C23 | C24 | H16 | 137.7° | 62.3° |
| N25 | C24 | C26 | H16 | 116.9° | 120.2° |
| N25 | C24 | C26 | C27 | 154.3° | 177.6° |
| N25 | C24 | C23 | H14 | 15.2° | 62.5° |
| N25 | C24 | C23 | H15 | 134.0° | 57.6° |
| N25 | C24 | C26 | H17 | 84.8° | 62.5° |
| N25 | C24 | C26 | H18 | 33.3° | 57.6° |
| C24 | N25 | H24 | H25 | 120.0° | 123.9° |
| C24 | C26 | C27 | H17 | 121.0° | 119.9° |
| C24 | C26 | C27 | H18 | 121.0° | 119.9° |
| C24 | C26 | C27 | N21 | 40.0° | 59.2° |
| C26 | C24 | C23 | H14 | 137.7° | 177.6° |
| C26 | C24 | C23 | H15 | 103.5° | 62.3° |
| C24 | C26 | H17 | H18 | 117.0° | 120.1° |
| C24 | C26 | C27 | H19 | 81.2° | 60.8° |
| C24 | C26 | C27 | H20 | 161.1° | 179.2° |
| C26 | C24 | N25 | H24 | 53.8° | 60.3° |
| C26 | C24 | N25 | H25 | 173.8° | 175.7° |
| C03 | C02 | C01 | H7 | 120.7° | 120.0° |
| C03 | C02 | C01 | H8 | 120.7° | 120.0° |
| C02 | C03 | C28 | C20 | 179.7° | 180.0° |
| C02 | C03 | C28 | C29 | 0.5° | 0.1° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H7 | H8 | 117.9° | 120.0° |
| C28 | C03 | C02 | C01 | 93.3° | 90.0° |
| C03 | C28 | C20 | C29 | 179.8° | 179.9° |
| C03 | C28 | C20 | N21 | 179.7° | 180.0° |
| C03 | C28 | C29 | N30 | 4.8° | 70.5° |
| C28 | C03 | C02 | H7 | 146.0° | 30.0° |
| C28 | C03 | C02 | H8 | 27.3° | 150.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | H7 | H8 | 117.9° | 120.0° |
| C28 | C20 | N21 | C22 | 164.7° | 118.0° |
| C28 | C20 | N21 | C27 | 60.3° | 117.9° |
| C20 | C28 | C29 | N30 | 175.4° | 109.6° |
| N21 | C20 | C28 | C29 | 0.6° | 0.1° |
| C20 | N21 | C22 | C27 | 139.9° | 124.1° |
| C20 | N21 | C27 | C26 | 135.6° | 174.2° |
| C20 | N21 | C22 | H12 | 151.1° | 54.2° |
| C20 | N21 | C22 | H13 | 31.8° | 65.8° |
| C20 | N21 | C27 | H19 | 14.5° | 65.8° |
| C20 | N21 | C27 | H20 | 103.2° | 54.2° |
| C22 | N21 | C27 | C26 | 3.2° | 61.8° |
| N21 | C22 | H12 | H13 | 119.0° | 120.0° |
| N21 | C22 | C23 | H14 | 177.2° | 179.2° |
| N21 | C22 | C23 | H15 | 58.4° | 60.7° |
| C22 | N21 | C27 | H19 | 124.3° | 58.2° |
| C22 | N21 | C27 | H20 | 118.0° | 178.3° |
| C26 | C27 | N21 | H19 | 121.1° | 120.0° |
| C26 | C27 | N21 | H20 | 121.1° | 119.9° |
| C27 | C26 | C24 | H16 | 88.9° | 62.3° |
| C27 | C26 | H17 | H18 | 117.0° | 120.1° |
| C26 | C27 | H19 | H20 | 116.4° | 119.9° |
| C27 | N21 | C22 | H12 | 68.9° | 178.2° |
| C27 | N21 | C22 | H13 | 171.7° | 58.2° |
| N21 | C27 | C26 | H17 | 160.9° | 179.2° |
| N21 | C27 | C26 | H18 | 81.0° | 60.7° |
| N21 | C27 | H19 | H20 | 116.4° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H7 | 59.3° | 60.0° |
| H1 | C01 | C02 | H8 | 59.3° | 180.0° |
| H2 | C01 | C02 | H7 | 179.3° | 180.0° |
| H2 | C01 | C02 | H8 | 60.7° | 59.9° |
| H3 | C01 | C02 | H7 | 60.7° | 60.0° |
| H3 | C01 | C02 | H8 | 179.3° | 60.0° |
| H4 | C14 | C15 | H5 | 0.2° | 0.0° |
| H5 | C15 | C16 | H6 | 0.2° | 0.0° |
| H6 | C16 | C17 | H10 | 0.1° | 0.1° |
| H9 | C09 | N08 | H21 | 78.5° | 145.0° |
| H10 | C17 | C18 | H11 | 0.1° | 0.3° |
| H12 | C22 | C23 | H14 | 62.5° | 60.9° |
| H12 | C22 | C23 | H15 | 178.7° | 59.2° |
| H13 | C22 | C23 | H14 | 56.9° | 59.1° |
| H13 | C22 | C23 | H15 | 61.9° | 179.2° |
| H14 | C23 | C24 | H16 | 101.7° | 57.6° |
| H15 | C23 | C24 | H16 | 17.1° | 177.7° |
| H16 | C24 | C26 | H17 | 32.1° | 57.7° |
| H16 | C24 | C26 | H18 | 150.2° | 177.8° |
| H16 | C24 | N25 | H24 | 63.1° | 59.9° |
| H16 | C24 | N25 | H25 | 56.9° | 64.0° |
| H17 | C26 | C27 | H19 | 39.8° | 59.1° |
| H17 | C26 | C27 | H20 | 77.9° | 60.9° |
| H18 | C26 | C27 | H19 | 157.9° | 179.2° |
| H18 | C26 | C27 | H20 | 40.1° | 59.2° |
