N9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.46Å | |
| N08 | C04 | sing | 1.48Å | 1.56Å | |
| N08 | N07 | sing | 1.46Å | 1.31Å | |
| N01 | C02 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | sing | 1.53Å | 1.43Å | |
| C04 | C05 | sing | 1.55Å | 1.55Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| N07 | C06 | sing | 1.48Å | 1.63Å | |
| C02 | C22 | sing | 1.51Å | 1.53Å | |
| O23 | C22 | doub | 1.21Å | 1.26Å | |
| C05 | C06 | sing | 1.55Å | 1.30Å | |
| C22 | O24 | sing | 1.34Å | 1.26Å | |
| C06 | C19 | sing | 1.51Å | 1.55Å | |
| C19 | O21 | doub | 1.21Å | 1.26Å | |
| C19 | O20 | sing | 1.34Å | 1.26Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| O20 | H4 | sing | 0.97Å | 0.95Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N01 | H20 | sing | 1.01Å | 1.00Å | |
| N01 | H21 | sing | 1.01Å | 1.00Å | |
| N07 | H23 | sing | 1.01Å | 1.00Å | |
| O24 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 112.7° | 109.4° |
| C13 | C12 | C11 | 120.3° | 119.9° |
| C13 | C12 | C17 | 119.9° | 119.9° |
| C12 | C13 | H13 | 108.6° | 109.4° |
| C12 | C13 | H14 | 108.6° | 109.4° |
| C13 | C14 | C15 | 112.1° | 109.4° |
| C14 | C13 | H13 | 108.7° | 109.5° |
| C14 | C13 | H14 | 108.6° | 109.5° |
| C13 | C14 | H15 | 108.8° | 109.5° |
| C13 | C14 | H16 | 108.8° | 109.5° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | C17 | 119.8° | 120.1° |
| C12 | C11 | H1 | 119.9° | 120.0° |
| C11 | C10 | C09 | 120.1° | 120.0° |
| C10 | C11 | H1 | 119.9° | 120.0° |
| C11 | C10 | H12 | 119.9° | 120.0° |
| C12 | C17 | C18 | 120.0° | 120.1° |
| C12 | C17 | H2 | 120.0° | 119.9° |
| C15 | C14 | H15 | 108.8° | 109.4° |
| C15 | C14 | H16 | 108.8° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.4° | 109.5° |
| C10 | C09 | C18 | 119.3° | 119.8° |
| C10 | C09 | N08 | 122.4° | 120.1° |
| C09 | C10 | H12 | 119.9° | 120.0° |
| C17 | C18 | C09 | 120.6° | 119.9° |
| C18 | C17 | H2 | 120.0° | 119.9° |
| C17 | C18 | H3 | 119.7° | 120.1° |
| C18 | C09 | N08 | 118.2° | 120.1° |
| C09 | C18 | H3 | 119.7° | 120.0° |
| C09 | N08 | C04 | 118.2° | 111.0° |
| C09 | N08 | N07 | 110.1° | 111.0° |
| C04 | N08 | N07 | 105.9° | 108.5° |
| N08 | C04 | C03 | 114.7° | 110.6° |
| N08 | C04 | C05 | 101.0° | 103.7° |
| N08 | C04 | H8 | 109.9° | 110.7° |
| N08 | N07 | C06 | 106.6° | 108.5° |
| N08 | N07 | H23 | 110.2° | 111.0° |
| N01 | C02 | C03 | 109.4° | 109.5° |
| N01 | C02 | C22 | 109.2° | 109.5° |
| N01 | C02 | H5 | 110.0° | 109.5° |
| C02 | N01 | H20 | 109.5° | 111.0° |
| C02 | N01 | H21 | 109.5° | 110.9° |
| C03 | C04 | C05 | 108.7° | 110.6° |
| C04 | C03 | C02 | 111.4° | 109.5° |
| C04 | C03 | H6 | 109.0° | 109.5° |
| C04 | C03 | H7 | 109.0° | 109.5° |
| C03 | C04 | H8 | 111.9° | 110.6° |
| C04 | C05 | C06 | 101.5° | 101.3° |
| C05 | C04 | H8 | 110.1° | 110.6° |
| C04 | C05 | H9 | 111.4° | 111.1° |
| C04 | C05 | H10 | 111.4° | 111.1° |
| C03 | C02 | C22 | 110.5° | 109.5° |
| C03 | C02 | H5 | 108.9° | 109.5° |
| C02 | C03 | H6 | 109.0° | 109.5° |
| C02 | C03 | H7 | 109.0° | 109.5° |
| N07 | C06 | C05 | 105.3° | 103.7° |
| N07 | C06 | C19 | 110.2° | 110.6° |
| N07 | C06 | H11 | 107.6° | 110.7° |
| C06 | N07 | H23 | 110.2° | 111.0° |
| C02 | C22 | O23 | 119.9° | 120.0° |
| C02 | C22 | O24 | 120.2° | 120.0° |
| C22 | C02 | H5 | 108.9° | 109.5° |
| O23 | C22 | O24 | 119.9° | 119.9° |
| C05 | C06 | C19 | 112.6° | 110.6° |
| C06 | C05 | H9 | 111.4° | 111.0° |
| C06 | C05 | H10 | 111.4° | 111.1° |
| C05 | C06 | H11 | 112.3° | 110.6° |
| C22 | O24 | H25 | 109.5° | 117.1° |
| C06 | C19 | O21 | 119.4° | 120.0° |
| C06 | C19 | O20 | 120.5° | 120.0° |
| C19 | C06 | H11 | 108.6° | 110.5° |
| O21 | C19 | O20 | 120.1° | 120.0° |
| C19 | O20 | H4 | 109.5° | 117.0° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 111.0° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H19 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | N01 | H21 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H13 | 120.5° | 120.0° |
| C12 | C13 | C14 | H14 | 120.5° | 119.9° |
| C13 | C12 | C11 | C17 | 179.8° | 179.9° |
| C13 | C12 | C11 | C10 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 77.7° | 180.0° |
| C13 | C12 | C17 | C18 | 179.7° | 180.0° |
| C13 | C12 | C11 | H1 | 0.3° | 0.2° |
| C13 | C12 | C17 | H2 | 0.3° | 0.1° |
| C12 | C13 | H13 | H14 | 118.5° | 120.0° |
| C12 | C13 | C14 | H15 | 161.9° | 60.0° |
| C12 | C13 | C14 | H16 | 42.6° | 60.0° |
| C14 | C13 | C12 | C11 | 135.3° | 90.0° |
| C14 | C13 | C12 | C17 | 45.0° | 90.0° |
| C13 | C14 | C15 | H15 | 120.4° | 120.0° |
| C13 | C14 | C15 | H16 | 120.4° | 120.0° |
| C14 | C13 | H13 | H14 | 118.5° | 120.1° |
| C13 | C14 | H15 | H16 | 118.8° | 120.1° |
| C13 | C14 | C15 | H17 | 180.0° | 60.0° |
| C13 | C14 | C15 | H18 | 60.0° | 60.0° |
| C13 | C14 | C15 | H19 | 60.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.8° |
| C12 | C11 | C10 | C09 | 0.7° | 0.0° |
| C11 | C12 | C17 | C18 | 0.0° | 0.0° |
| C11 | C12 | C17 | H2 | 179.9° | 180.0° |
| C12 | C11 | C10 | H12 | 179.3° | 179.9° |
| C11 | C12 | C13 | H13 | 14.8° | 150.0° |
| C11 | C12 | C13 | H14 | 104.3° | 30.0° |
| C10 | C11 | C12 | C17 | 0.0° | 0.0° |
| C11 | C10 | C09 | H12 | 180.0° | 180.0° |
| C11 | C10 | C09 | C18 | 1.4° | 0.0° |
| C11 | C10 | C09 | N08 | 179.3° | 180.0° |
| C12 | C17 | C18 | H2 | 180.0° | 180.0° |
| C12 | C17 | C18 | C09 | 0.8° | 0.0° |
| C17 | C12 | C11 | H1 | 180.0° | 179.7° |
| C12 | C17 | C18 | H3 | 179.2° | 180.0° |
| C17 | C12 | C13 | H13 | 165.5° | 30.0° |
| C17 | C12 | C13 | H14 | 75.5° | 150.0° |
| C15 | C14 | C13 | H13 | 42.7° | 60.1° |
| C15 | C14 | C13 | H14 | 161.8° | 60.0° |
| C15 | C14 | H15 | H16 | 118.8° | 120.0° |
| C14 | C15 | H17 | H18 | 120.0° | 120.0° |
| C14 | C15 | H17 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.0° |
| C10 | C09 | C18 | C17 | 1.5° | 0.0° |
| C10 | C09 | C18 | N08 | 178.0° | 180.0° |
| C10 | C09 | N08 | C04 | 51.8° | 92.5° |
| C10 | C09 | N08 | N07 | 173.7° | 146.8° |
| C09 | C10 | C11 | H1 | 179.3° | 179.7° |
| C10 | C09 | C18 | H3 | 178.5° | 180.0° |
| C17 | C18 | C09 | H3 | 180.0° | 180.0° |
| C17 | C18 | C09 | N08 | 179.5° | 180.0° |
| C18 | C09 | N08 | C04 | 130.3° | 87.6° |
| C18 | C09 | N08 | N07 | 8.4° | 33.2° |
| C09 | C18 | C17 | H2 | 179.2° | 180.0° |
| C18 | C09 | C10 | H12 | 178.6° | 180.0° |
| C09 | N08 | C04 | N07 | 124.0° | 122.2° |
| C09 | N08 | C04 | C03 | 37.0° | 26.6° |
| C09 | N08 | C04 | C05 | 153.7° | 145.2° |
| C09 | N08 | N07 | C06 | 136.1° | 122.3° |
| N08 | C09 | C18 | H3 | 0.5° | 0.0° |
| C09 | N08 | C04 | H8 | 90.1° | 96.2° |
| N08 | C09 | C10 | H12 | 0.7° | 0.0° |
| C09 | N08 | N07 | H23 | 16.6° | 0.0° |
| N08 | C04 | C03 | C05 | 112.2° | 114.3° |
| N08 | C04 | C03 | H8 | 126.1° | 123.0° |
| N08 | C04 | C05 | H8 | 116.1° | 118.7° |
| N08 | C04 | C03 | C02 | 176.0° | 179.8° |
| C04 | N08 | N07 | C06 | 7.2° | 0.0° |
| N08 | C04 | C05 | C06 | 44.0° | 35.6° |
| N08 | C04 | C03 | H6 | 55.7° | 60.2° |
| N08 | C04 | C03 | H7 | 63.7° | 59.8° |
| N08 | C04 | C05 | H9 | 74.7° | 82.4° |
| N08 | C04 | C05 | H10 | 162.7° | 153.6° |
| C04 | N08 | N07 | H23 | 112.3° | 122.3° |
| N07 | N08 | C04 | C03 | 87.0° | 95.6° |
| N07 | N08 | C04 | C05 | 29.7° | 22.9° |
| N08 | N07 | C06 | H23 | 119.5° | 122.3° |
| N08 | N07 | C06 | C05 | 22.3° | 22.9° |
| N08 | N07 | C06 | C19 | 144.0° | 141.5° |
| N07 | N08 | C04 | H8 | 146.0° | 141.5° |
| N08 | N07 | C06 | H11 | 97.7° | 95.7° |
| N01 | C02 | C03 | C04 | 76.2° | 64.4° |
| N01 | C02 | C03 | C22 | 120.2° | 120.0° |
| N01 | C02 | C03 | H5 | 120.2° | 120.0° |
| N01 | C02 | C22 | H5 | 120.1° | 120.0° |
| N01 | C02 | C22 | O23 | 1.0° | 20.0° |
| N01 | C02 | C22 | O24 | 179.4° | 160.0° |
| N01 | C02 | C03 | H6 | 44.2° | 175.6° |
| N01 | C02 | C03 | H7 | 163.6° | 55.6° |
| C02 | N01 | H20 | H21 | 120.0° | 123.9° |
| C03 | C04 | C05 | H8 | 122.9° | 122.8° |
| C04 | C03 | C02 | H6 | 120.3° | 120.0° |
| C04 | C03 | C02 | H7 | 120.3° | 120.0° |
| C04 | C03 | C02 | C22 | 163.7° | 175.6° |
| C03 | C04 | C05 | C06 | 77.0° | 82.9° |
| C04 | C03 | C02 | H5 | 44.1° | 55.6° |
| C04 | C03 | H6 | H7 | 119.1° | 120.0° |
| C03 | C04 | C05 | H9 | 164.3° | 159.1° |
| C03 | C04 | C05 | H10 | 41.7° | 35.1° |
| C05 | C04 | C03 | C02 | 71.8° | 66.0° |
| C04 | C05 | C06 | N07 | 39.7° | 35.6° |
| C04 | C05 | C06 | H9 | 118.7° | 118.0° |
| C04 | C05 | C06 | H10 | 118.7° | 118.0° |
| C04 | C05 | C06 | C19 | 159.8° | 154.2° |
| C05 | C04 | C03 | H6 | 167.9° | 54.1° |
| C05 | C04 | C03 | H7 | 48.5° | 174.1° |
| C04 | C05 | H9 | H10 | 123.7° | 124.1° |
| C04 | C05 | C06 | H11 | 77.2° | 83.1° |
| C03 | C02 | C22 | H5 | 119.6° | 120.0° |
| C03 | C02 | C22 | O23 | 121.2° | 100.0° |
| C03 | C02 | C22 | O24 | 59.1° | 80.0° |
| C02 | C03 | H6 | H7 | 119.1° | 120.0° |
| C02 | C03 | C04 | H8 | 50.0° | 56.8° |
| C03 | C02 | N01 | H20 | 180.0° | 64.8° |
| C03 | C02 | N01 | H21 | 60.0° | 171.2° |
| N07 | C06 | C05 | C19 | 120.1° | 118.6° |
| N07 | C06 | C05 | H11 | 116.9° | 118.7° |
| N07 | C06 | C19 | H11 | 117.7° | 122.9° |
| N07 | C06 | C19 | O21 | 31.0° | 14.3° |
| N07 | C06 | C19 | O20 | 149.4° | 165.7° |
| N07 | C06 | C05 | H9 | 79.0° | 82.4° |
| N07 | C06 | C05 | H10 | 158.4° | 153.6° |
| C02 | C22 | O23 | O24 | 179.6° | 180.0° |
| C22 | C02 | C03 | H6 | 76.0° | 55.6° |
| C22 | C02 | C03 | H7 | 43.4° | 64.4° |
| C22 | C02 | N01 | H20 | 59.0° | 55.2° |
| C22 | C02 | N01 | H21 | 179.0° | 68.8° |
| C02 | C22 | O24 | H25 | 179.6° | 180.0° |
| O23 | C22 | C02 | H5 | 119.2° | 140.0° |
| O23 | C22 | O24 | H25 | 0.0° | 0.0° |
| C05 | C06 | C19 | H11 | 125.0° | 122.8° |
| C05 | C06 | C19 | O21 | 148.3° | 100.0° |
| C05 | C06 | C19 | O20 | 32.2° | 80.0° |
| C06 | C05 | C04 | H8 | 160.1° | 154.3° |
| C06 | C05 | H9 | H10 | 123.7° | 124.0° |
| C05 | C06 | N07 | H23 | 141.9° | 145.2° |
| O24 | C22 | C02 | H5 | 60.5° | 40.0° |
| C06 | C19 | O21 | O20 | 179.5° | 180.0° |
| C06 | C19 | O20 | H4 | 179.6° | 180.0° |
| C19 | C06 | C05 | H9 | 41.1° | 36.2° |
| C19 | C06 | C05 | H10 | 81.5° | 87.8° |
| C19 | C06 | N07 | H23 | 96.5° | 96.2° |
| O21 | C19 | O20 | H4 | 0.0° | 0.0° |
| O21 | C19 | C06 | H11 | 86.7° | 137.3° |
| O20 | C19 | C06 | H11 | 92.9° | 42.8° |
| H1 | C11 | C10 | H12 | 0.7° | 0.3° |
| H2 | C17 | C18 | H3 | 0.8° | 0.0° |
| H5 | C02 | C03 | H6 | 164.4° | 64.4° |
| H5 | C02 | C03 | H7 | 76.2° | 175.6° |
| H5 | C02 | N01 | H20 | 60.4° | 175.2° |
| H5 | C02 | N01 | H21 | 59.6° | 51.2° |
| H6 | C03 | C04 | H8 | 70.3° | 176.8° |
| H7 | C03 | C04 | H8 | 170.3° | 63.2° |
| H8 | C04 | C05 | H9 | 41.4° | 36.3° |
| H8 | C04 | C05 | H10 | 81.2° | 87.7° |
| H9 | C05 | C06 | H11 | 164.1° | 158.9° |
| H10 | C05 | C06 | H11 | 41.5° | 34.9° |
| H11 | C06 | N07 | H23 | 21.8° | 26.6° |
| H13 | C13 | C14 | H15 | 77.7° | 180.0° |
| H13 | C13 | C14 | H16 | 163.1° | 60.0° |
| H14 | C13 | C14 | H15 | 41.4° | 59.9° |
| H14 | C13 | C14 | H16 | 77.8° | 180.0° |
| H15 | C14 | C15 | H17 | 59.6° | 180.0° |
| H15 | C14 | C15 | H18 | 179.6° | 60.0° |
| H15 | C14 | C15 | H19 | 60.4° | 60.0° |
| H16 | C14 | C15 | H17 | 59.6° | 60.0° |
| H16 | C14 | C15 | H18 | 60.4° | 180.0° |
| H16 | C14 | C15 | H19 | 179.6° | 60.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.0° |
