NKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | N01 | sing | 1.46Å | 1.49Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C22 | sing | 1.53Å | 1.57Å | |
| C05 | N01 | sing | 1.35Å | 1.41Å | Aromatic |
| C05 | N04 | doub | 1.31Å | 1.37Å | Aromatic |
| N01 | C02 | sing | 1.37Å | 1.41Å | Aromatic |
| C22 | O21 | sing | 1.43Å | 1.43Å | |
| N04 | N03 | sing | 1.29Å | 1.35Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.38Å | Aromatic |
| C02 | C06 | sing | 1.48Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O21 | C16 | sing | 1.36Å | 1.40Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| N07 | C06 | doub | 1.33Å | 1.36Å | Aromatic |
| N07 | C08 | sing | 1.32Å | 1.37Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| N12 | C08 | sing | 1.40Å | 1.46Å | |
| N12 | C13 | sing | 1.36Å | 1.40Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.47Å | 1.51Å | |
| C15 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.25Å | |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | N01 | 108.8° | 109.4° |
| C26 | C25 | C24 | 112.7° | 109.5° |
| C25 | C26 | H9 | 109.5° | 109.5° |
| C25 | C26 | H10 | 109.5° | 109.5° |
| C25 | C26 | H11 | 109.5° | 109.5° |
| C26 | C25 | H19 | 106.8° | 109.4° |
| N01 | C25 | C24 | 114.1° | 110.0° |
| C25 | N01 | C05 | 122.5° | 127.3° |
| C25 | N01 | C02 | 129.8° | 126.9° |
| N01 | C25 | H19 | 107.4° | 109.4° |
| C25 | C24 | C23 | 114.9° | 109.7° |
| C25 | C24 | H7 | 108.1° | 109.5° |
| C25 | C24 | H8 | 108.1° | 109.4° |
| C24 | C25 | H19 | 106.6° | 109.1° |
| C24 | C23 | C22 | 116.8° | 109.7° |
| C23 | C24 | H7 | 108.1° | 109.5° |
| C23 | C24 | H8 | 108.1° | 109.4° |
| C24 | C23 | H17 | 107.6° | 109.4° |
| C24 | C23 | H18 | 107.6° | 109.4° |
| C23 | C22 | O21 | 111.8° | 109.6° |
| C23 | C22 | H5 | 108.9° | 109.4° |
| C23 | C22 | H6 | 108.9° | 109.4° |
| C22 | C23 | H17 | 107.6° | 109.4° |
| C22 | C23 | H18 | 107.6° | 109.5° |
| N01 | C05 | N04 | 106.8° | 107.7° |
| C05 | N01 | C02 | 107.6° | 105.8° |
| N01 | C05 | H12 | 126.6° | 126.1° |
| C05 | N04 | N03 | 109.4° | 109.9° |
| N04 | C05 | H12 | 126.6° | 126.2° |
| N01 | C02 | N03 | 106.1° | 107.0° |
| N01 | C02 | C06 | 127.4° | 126.1° |
| C22 | O21 | C16 | 121.4° | 117.2° |
| O21 | C22 | H5 | 108.9° | 109.5° |
| O21 | C22 | H6 | 108.9° | 109.4° |
| N04 | N03 | C02 | 110.1° | 109.6° |
| N03 | C02 | C06 | 126.5° | 126.9° |
| C02 | C06 | N07 | 115.2° | 119.0° |
| C02 | C06 | C11 | 124.6° | 120.4° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C17 | C18 | C19 | 119.6° | 120.4° |
| C18 | C17 | H3 | 120.1° | 120.0° |
| C17 | C18 | H15 | 120.2° | 119.8° |
| C17 | C16 | O21 | 120.5° | 120.5° |
| C17 | C16 | C15 | 121.9° | 119.7° |
| C16 | C17 | H3 | 120.2° | 120.0° |
| O21 | C16 | C15 | 117.6° | 119.7° |
| C18 | C19 | C20 | 120.1° | 120.3° |
| C19 | C18 | H15 | 120.2° | 119.7° |
| C18 | C19 | H16 | 120.0° | 119.9° |
| C16 | C15 | C13 | 114.4° | 119.4° |
| C16 | C15 | C20 | 117.2° | 119.6° |
| C06 | N07 | C08 | 122.5° | 121.4° |
| N07 | C06 | C11 | 120.1° | 120.6° |
| N07 | C08 | N12 | 113.5° | 119.0° |
| N07 | C08 | C09 | 119.8° | 120.9° |
| C06 | C11 | C10 | 118.1° | 119.2° |
| C06 | C11 | H14 | 120.9° | 120.4° |
| C08 | N12 | C13 | 136.9° | 116.4° |
| N12 | C08 | C09 | 126.6° | 120.0° |
| C08 | N12 | H2 | 111.6° | 121.8° |
| N12 | C13 | C15 | 125.6° | 120.0° |
| N12 | C13 | O14 | 116.3° | 120.0° |
| C13 | N12 | H2 | 111.5° | 121.8° |
| C19 | C20 | C15 | 121.4° | 119.8° |
| C19 | C20 | H4 | 119.3° | 120.1° |
| C20 | C19 | H16 | 119.9° | 119.9° |
| C13 | C15 | C20 | 128.4° | 121.0° |
| C15 | C13 | O14 | 118.1° | 120.0° |
| C15 | C20 | H4 | 119.3° | 120.1° |
| C08 | C09 | C10 | 117.7° | 119.2° |
| C08 | C09 | H13 | 121.1° | 120.4° |
| C11 | C10 | C09 | 121.7° | 118.7° |
| C11 | C10 | H1 | 119.2° | 120.7° |
| C10 | C11 | H14 | 120.9° | 120.4° |
| C09 | C10 | H1 | 119.1° | 120.7° |
| C10 | C09 | H13 | 121.1° | 120.4° |
| H5 | C22 | H6 | 109.5° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.4° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H9 | C26 | H11 | 109.5° | 109.4° |
| H10 | C26 | H11 | 109.4° | 109.4° |
| H17 | C23 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | N01 | C24 | 126.9° | 120.4° |
| C26 | C25 | N01 | H19 | 115.2° | 119.8° |
| C26 | C25 | C24 | H19 | 116.8° | 119.7° |
| C26 | C25 | C24 | C23 | 67.5° | 51.3° |
| C26 | C25 | N01 | C05 | 25.1° | 47.2° |
| C26 | C25 | N01 | C02 | 152.3° | 132.4° |
| C26 | C25 | C24 | H7 | 53.3° | 171.4° |
| C26 | C25 | C24 | H8 | 171.7° | 68.7° |
| C25 | C26 | H9 | H10 | 120.0° | 120.0° |
| C25 | C26 | H9 | H11 | 120.0° | 120.0° |
| C25 | C26 | H10 | H11 | 120.0° | 120.0° |
| N01 | C25 | C24 | H19 | 118.3° | 120.1° |
| N01 | C25 | C24 | C23 | 167.7° | 171.6° |
| C25 | N01 | C05 | C02 | 177.9° | 179.7° |
| C25 | N01 | C05 | N04 | 179.1° | 178.7° |
| C25 | N01 | C02 | N03 | 179.2° | 178.5° |
| C25 | N01 | C02 | C06 | 3.0° | 1.3° |
| N01 | C25 | C24 | H7 | 71.6° | 68.3° |
| N01 | C25 | C24 | H8 | 46.8° | 51.6° |
| N01 | C25 | C26 | H9 | 180.0° | 68.3° |
| N01 | C25 | C26 | H10 | 60.0° | 171.7° |
| N01 | C25 | C26 | H11 | 60.0° | 51.7° |
| C25 | N01 | C05 | H12 | 0.9° | 1.3° |
| C25 | C24 | C23 | H7 | 120.8° | 120.1° |
| C25 | C24 | C23 | H8 | 120.8° | 120.0° |
| C25 | C24 | C23 | C22 | 154.1° | 89.7° |
| C24 | C25 | N01 | C05 | 101.8° | 73.2° |
| C24 | C25 | N01 | C02 | 80.8° | 107.2° |
| C25 | C24 | H7 | H8 | 117.5° | 119.9° |
| C24 | C25 | C26 | H9 | 52.3° | 52.4° |
| C24 | C25 | C26 | H10 | 172.4° | 67.6° |
| C24 | C25 | C26 | H11 | 67.7° | 172.4° |
| C25 | C24 | C23 | H17 | 33.0° | 150.3° |
| C25 | C24 | C23 | H18 | 84.8° | 30.4° |
| C24 | C23 | C22 | H17 | 121.0° | 120.0° |
| C24 | C23 | C22 | H18 | 121.1° | 120.0° |
| C24 | C23 | C22 | O21 | 77.2° | 130.9° |
| C24 | C23 | C22 | H5 | 162.5° | 109.0° |
| C24 | C23 | C22 | H6 | 43.2° | 10.9° |
| C23 | C24 | H7 | H8 | 117.5° | 119.9° |
| C24 | C23 | H17 | H18 | 116.6° | 119.9° |
| C23 | C24 | C25 | H19 | 49.3° | 68.4° |
| C23 | C22 | O21 | H5 | 120.4° | 120.1° |
| C23 | C22 | O21 | H6 | 120.3° | 120.0° |
| C23 | C22 | O21 | C16 | 143.5° | 169.4° |
| C23 | C22 | H5 | H6 | 118.9° | 119.9° |
| C22 | C23 | C24 | H7 | 85.1° | 30.5° |
| C22 | C23 | C24 | H8 | 33.3° | 150.4° |
| C22 | C23 | H17 | H18 | 116.7° | 119.9° |
| N01 | C05 | N04 | H12 | 180.0° | 180.0° |
| N01 | C05 | N04 | N03 | 0.4° | 0.4° |
| C05 | N01 | C02 | N03 | 1.4° | 1.2° |
| C05 | N01 | C02 | C06 | 179.3° | 179.0° |
| C05 | N01 | C25 | H19 | 140.3° | 166.9° |
| N04 | C05 | N01 | C02 | 1.1° | 1.0° |
| C05 | N04 | N03 | C02 | 0.5° | 0.3° |
| N01 | C02 | N03 | N04 | 1.2° | 1.0° |
| N01 | C02 | N03 | C06 | 177.9° | 179.8° |
| N01 | C02 | C06 | N07 | 27.6° | 4.0° |
| N01 | C02 | C06 | C11 | 153.0° | 176.1° |
| C02 | N01 | C05 | H12 | 178.8° | 179.1° |
| C02 | N01 | C25 | H19 | 37.1° | 12.7° |
| C22 | O21 | C16 | C17 | 5.5° | 122.7° |
| C22 | O21 | C16 | C15 | 174.9° | 57.3° |
| O21 | C22 | H5 | H6 | 118.9° | 120.0° |
| O21 | C22 | C23 | H17 | 43.9° | 109.0° |
| O21 | C22 | C23 | H18 | 161.8° | 10.9° |
| N04 | N03 | C02 | C06 | 179.1° | 179.3° |
| N03 | N04 | C05 | H12 | 179.6° | 179.6° |
| N03 | C02 | C06 | N07 | 149.8° | 176.3° |
| N03 | C02 | C06 | C11 | 29.6° | 3.6° |
| C02 | C06 | N07 | C11 | 179.5° | 179.9° |
| C02 | C06 | N07 | C08 | 180.0° | 179.8° |
| C02 | C06 | C11 | C10 | 179.9° | 179.9° |
| C02 | C06 | C11 | H14 | 0.1° | 0.0° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C18 | C17 | C16 | O21 | 179.9° | 180.0° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C16 | O21 | C15 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | C13 | 179.9° | 179.9° |
| C17 | C16 | C15 | C20 | 0.4° | 0.0° |
| C16 | C17 | C18 | H15 | 179.9° | 179.9° |
| O21 | C16 | C15 | C13 | 0.5° | 0.1° |
| O21 | C16 | C15 | C20 | 179.9° | 180.0° |
| O21 | C16 | C17 | H3 | 0.1° | 0.1° |
| C16 | O21 | C22 | H5 | 23.2° | 70.5° |
| C16 | O21 | C22 | H6 | 96.1° | 49.4° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| C19 | C18 | C17 | H3 | 179.9° | 179.9° |
| C18 | C19 | C20 | H4 | 179.8° | 180.0° |
| C16 | C15 | C13 | N12 | 0.4° | 179.6° |
| C16 | C15 | C20 | C19 | 0.4° | 0.0° |
| C16 | C15 | C13 | C20 | 179.4° | 179.9° |
| C16 | C15 | C13 | O14 | 179.9° | 0.3° |
| C15 | C16 | C17 | H3 | 179.7° | 179.9° |
| C16 | C15 | C20 | H4 | 179.6° | 180.0° |
| C06 | N07 | C08 | N12 | 179.2° | 179.9° |
| C06 | N07 | C08 | C09 | 0.2° | 0.0° |
| N07 | C06 | C11 | C10 | 0.5° | 0.2° |
| N07 | C06 | C11 | H14 | 179.5° | 179.8° |
| C08 | N07 | C06 | C11 | 0.6° | 0.3° |
| N07 | C08 | N12 | C09 | 179.4° | 180.0° |
| N07 | C08 | N12 | C13 | 179.0° | 2.1° |
| N07 | C08 | C09 | C10 | 0.2° | 0.3° |
| N07 | C08 | N12 | H2 | 1.0° | 177.8° |
| N07 | C08 | C09 | H13 | 179.8° | 179.8° |
| C06 | C11 | C10 | H14 | 180.0° | 179.9° |
| C06 | C11 | C10 | C09 | 0.0° | 0.1° |
| C06 | C11 | C10 | H1 | 179.9° | 179.8° |
| C08 | N12 | C13 | H2 | 180.0° | 180.0° |
| C08 | N12 | C13 | C15 | 179.4° | 179.7° |
| C08 | N12 | C13 | O14 | 0.1° | 0.3° |
| N12 | C08 | C09 | C10 | 179.6° | 179.8° |
| N12 | C08 | C09 | H13 | 0.4° | 0.2° |
| N12 | C13 | C15 | O14 | 179.5° | 180.0° |
| N12 | C13 | C15 | C20 | 178.9° | 0.3° |
| C13 | N12 | C08 | C09 | 1.6° | 177.9° |
| C19 | C20 | C15 | C13 | 179.7° | 179.9° |
| C19 | C20 | C15 | H4 | 180.0° | 180.0° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C15 | C13 | N12 | H2 | 0.6° | 0.3° |
| C13 | C15 | C20 | H4 | 0.3° | 0.0° |
| C20 | C15 | C13 | O14 | 0.5° | 179.7° |
| C15 | C20 | C19 | H16 | 179.8° | 179.9° |
| C08 | C09 | C10 | C11 | 0.3° | 0.3° |
| C08 | C09 | C10 | H13 | 180.0° | 179.9° |
| C08 | C09 | C10 | H1 | 179.7° | 179.9° |
| C09 | C08 | N12 | H2 | 178.4° | 2.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H13 | 179.7° | 179.7° |
| O14 | C13 | N12 | H2 | 179.9° | 179.6° |
| C09 | C10 | C11 | H14 | 179.9° | 179.8° |
| H1 | C10 | C09 | H13 | 0.3° | 0.0° |
| H1 | C10 | C11 | H14 | 0.1° | 0.1° |
| H3 | C17 | C18 | H15 | 0.1° | 0.0° |
| H4 | C20 | C19 | H16 | 0.2° | 0.1° |
| H5 | C22 | C23 | H17 | 76.5° | 11.0° |
| H5 | C22 | C23 | H18 | 41.4° | 131.0° |
| H6 | C22 | C23 | H17 | 164.2° | 131.0° |
| H6 | C22 | C23 | H18 | 77.9° | 109.1° |
| H7 | C24 | C23 | H17 | 153.8° | 89.5° |
| H7 | C24 | C23 | H18 | 36.0° | 150.6° |
| H7 | C24 | C25 | H19 | 170.1° | 51.8° |
| H8 | C24 | C23 | H17 | 87.8° | 30.3° |
| H8 | C24 | C23 | H18 | 154.4° | 89.6° |
| H8 | C24 | C25 | H19 | 71.5° | 171.6° |
| H9 | C26 | H10 | H11 | 120.0° | 119.9° |
| H9 | C26 | C25 | H19 | 64.4° | 171.9° |
| H10 | C26 | C25 | H19 | 55.6° | 51.9° |
| H11 | C26 | C25 | H19 | 175.6° | 68.1° |
| H15 | C18 | C19 | H16 | 0.0° | 0.1° |
