IWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | N5 | sing | 1.28Å | 1.36Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| C3 | C7 | sing | 1.51Å | 1.56Å | |
| C7 | O8 | sing | 1.43Å | 1.37Å | |
| O8 | C9 | sing | 1.43Å | 1.46Å | |
| C2 | C10 | sing | 1.47Å | 1.62Å | |
| C10 | O11 | doub | 1.22Å | 1.24Å | |
| C10 | N12 | sing | 1.35Å | 1.45Å | |
| N12 | C13 | sing | 1.39Å | 1.44Å | |
| C13 | C14 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.49Å | Aromatic |
| C13 | C16 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.47Å | Aromatic |
| C15 | N18 | sing | 1.36Å | 1.41Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.47Å | Aromatic |
| N18 | N19 | sing | 1.40Å | 1.42Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | N21 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | N21 | sing | 1.33Å | 1.49Å | Aromatic |
| C20 | C22 | sing | 1.48Å | 1.47Å | |
| C22 | C23 | doub | 1.39Å | 1.48Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.47Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H39 | sing | 1.08Å | 1.08Å | |
| C16 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| N12 | H37 | sing | 0.97Å | 1.00Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 107.6° | 106.2° |
| C2 | N1 | N5 | 109.5° | 109.6° |
| C2 | N1 | C6 | 123.5° | 125.2° |
| N1 | C2 | C10 | 121.7° | 126.9° |
| C2 | C3 | C4 | 105.0° | 105.3° |
| C2 | C3 | C7 | 132.6° | 127.3° |
| C3 | C2 | C10 | 130.8° | 126.8° |
| C3 | C4 | N5 | 112.3° | 107.9° |
| C4 | C3 | C7 | 122.4° | 127.3° |
| C3 | C4 | H28 | 123.9° | 126.1° |
| N1 | N5 | C4 | 105.6° | 110.9° |
| N5 | N1 | C6 | 127.0° | 125.2° |
| N5 | C4 | H28 | 123.8° | 126.0° |
| N1 | C6 | H30 | 109.5° | 109.5° |
| N1 | C6 | H29 | 109.5° | 109.4° |
| N1 | C6 | H31 | 109.5° | 109.5° |
| C3 | C7 | O8 | 111.9° | 109.5° |
| C3 | C7 | H33 | 108.9° | 109.5° |
| C3 | C7 | H32 | 108.9° | 109.5° |
| C7 | O8 | C9 | 126.0° | 114.0° |
| O8 | C7 | H33 | 108.9° | 109.4° |
| O8 | C7 | H32 | 108.9° | 109.5° |
| O8 | C9 | H36 | 109.5° | 109.5° |
| O8 | C9 | H35 | 109.5° | 109.5° |
| O8 | C9 | H34 | 109.5° | 109.5° |
| C2 | C10 | O11 | 123.4° | 120.0° |
| C2 | C10 | N12 | 117.1° | 120.0° |
| O11 | C10 | N12 | 119.4° | 120.0° |
| C10 | N12 | C13 | 122.6° | 120.1° |
| C10 | N12 | H37 | 118.7° | 120.0° |
| N12 | C13 | C14 | 116.0° | 120.3° |
| N12 | C13 | C16 | 121.5° | 120.4° |
| C13 | N12 | H37 | 118.7° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| C14 | C13 | C16 | 122.5° | 119.3° |
| C13 | C14 | H38 | 120.2° | 120.0° |
| C14 | C15 | N18 | 118.7° | 120.8° |
| C14 | C15 | H39 | 120.7° | 119.6° |
| C15 | C14 | H38 | 120.3° | 119.9° |
| C13 | C16 | C17 | 116.4° | 119.1° |
| C13 | C16 | H40 | 121.9° | 120.5° |
| C16 | C17 | N18 | 121.2° | 119.8° |
| C16 | C17 | N21 | 131.2° | 132.6° |
| C17 | C16 | H40 | 121.8° | 120.4° |
| C15 | N18 | C17 | 121.8° | 120.8° |
| C15 | N18 | N19 | 129.2° | 132.8° |
| N18 | C15 | H39 | 120.6° | 119.6° |
| C17 | N18 | N19 | 109.0° | 106.4° |
| N18 | C17 | N21 | 107.7° | 107.6° |
| N18 | N19 | C20 | 106.1° | 107.0° |
| N19 | C20 | N21 | 110.3° | 109.4° |
| N19 | C20 | C22 | 122.4° | 125.3° |
| C17 | N21 | C20 | 106.9° | 109.6° |
| N21 | C20 | C22 | 127.1° | 125.3° |
| C20 | C22 | C23 | 117.7° | 120.2° |
| C20 | C22 | C27 | 119.0° | 120.1° |
| C22 | C23 | C24 | 115.1° | 119.9° |
| C23 | C22 | C27 | 123.1° | 119.8° |
| C22 | C23 | H41 | 122.4° | 120.0° |
| C23 | C24 | C25 | 123.8° | 120.1° |
| C24 | C23 | H41 | 122.5° | 120.0° |
| C23 | C24 | H42 | 118.1° | 120.0° |
| C24 | C25 | C26 | 118.9° | 120.2° |
| C25 | C24 | H42 | 118.1° | 119.9° |
| C24 | C25 | H43 | 120.5° | 119.9° |
| C25 | C26 | C27 | 117.8° | 120.1° |
| C26 | C25 | H43 | 120.6° | 119.9° |
| C25 | C26 | H44 | 121.1° | 119.9° |
| C22 | C27 | C26 | 121.1° | 119.9° |
| C22 | C27 | H45 | 119.4° | 120.1° |
| C27 | C26 | H44 | 121.1° | 120.0° |
| C26 | C27 | H45 | 119.4° | 120.0° |
| H30 | C6 | H29 | 109.5° | 109.5° |
| H30 | C6 | H31 | 109.5° | 109.5° |
| H29 | C6 | H31 | 109.5° | 109.5° |
| H33 | C7 | H32 | 109.5° | 109.5° |
| H36 | C9 | H35 | 109.5° | 109.5° |
| H36 | C9 | H34 | 109.4° | 109.5° |
| H35 | C9 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C10 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | N1 | N5 | C6 | 176.9° | 179.7° |
| C2 | N1 | N5 | C4 | 2.5° | 0.0° |
| N1 | C2 | C3 | C7 | 179.6° | 180.0° |
| N1 | C2 | C10 | O11 | 34.7° | 99.8° |
| N1 | C2 | C10 | N12 | 141.8° | 80.4° |
| C2 | N1 | C6 | H30 | 176.5° | 85.0° |
| C2 | N1 | C6 | H29 | 56.5° | 155.0° |
| C2 | N1 | C6 | H31 | 63.5° | 35.0° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C3 | C2 | N1 | N5 | 1.6° | 0.0° |
| C2 | C3 | C4 | N5 | 1.6° | 0.0° |
| C3 | C2 | N1 | C6 | 178.7° | 179.7° |
| C2 | C3 | C7 | O8 | 45.0° | 180.0° |
| C3 | C2 | C10 | O11 | 145.0° | 80.2° |
| C3 | C2 | C10 | N12 | 38.6° | 99.6° |
| C2 | C3 | C4 | H28 | 178.5° | 180.0° |
| C2 | C3 | C7 | H33 | 75.3° | 60.0° |
| C2 | C3 | C7 | H32 | 165.4° | 60.0° |
| C3 | C4 | N5 | N1 | 2.6° | 0.0° |
| C3 | C4 | N5 | H28 | 180.0° | 180.0° |
| C4 | C3 | C7 | O8 | 135.5° | 0.0° |
| C4 | C3 | C2 | C10 | 179.6° | 180.0° |
| C4 | C3 | C7 | H33 | 104.2° | 120.0° |
| C4 | C3 | C7 | H32 | 15.1° | 120.0° |
| N5 | N1 | C2 | C10 | 178.1° | 180.0° |
| N1 | N5 | C4 | H28 | 177.5° | 180.0° |
| N5 | N1 | C6 | H30 | 0.0° | 95.3° |
| N5 | N1 | C6 | H29 | 120.0° | 24.6° |
| N5 | N1 | C6 | H31 | 120.0° | 144.6° |
| C4 | N5 | N1 | C6 | 179.4° | 179.7° |
| N5 | C4 | C3 | C7 | 178.1° | 180.0° |
| C6 | N1 | C2 | C10 | 1.0° | 0.3° |
| N1 | C6 | H30 | H29 | 120.0° | 120.0° |
| N1 | C6 | H30 | H31 | 120.0° | 120.1° |
| N1 | C6 | H29 | H31 | 120.0° | 120.0° |
| C3 | C7 | O8 | H33 | 120.4° | 120.0° |
| C3 | C7 | O8 | H32 | 120.4° | 120.0° |
| C3 | C7 | O8 | C9 | 173.4° | 180.0° |
| C7 | C3 | C2 | C10 | 0.1° | 0.0° |
| C7 | C3 | C4 | H28 | 1.9° | 0.0° |
| C3 | C7 | H33 | H32 | 118.9° | 120.0° |
| O8 | C7 | H33 | H32 | 118.9° | 120.0° |
| C7 | O8 | C9 | H36 | 180.0° | 60.0° |
| C7 | O8 | C9 | H35 | 60.0° | 60.0° |
| C7 | O8 | C9 | H34 | 60.0° | 180.0° |
| C9 | O8 | C7 | H33 | 66.2° | 60.0° |
| C9 | O8 | C7 | H32 | 53.0° | 60.0° |
| O8 | C9 | H36 | H35 | 120.0° | 120.0° |
| O8 | C9 | H36 | H34 | 120.0° | 120.0° |
| O8 | C9 | H35 | H34 | 120.0° | 120.0° |
| C2 | C10 | O11 | N12 | 176.4° | 179.8° |
| C2 | C10 | N12 | C13 | 179.8° | 175.2° |
| C2 | C10 | N12 | H37 | 0.1° | 4.8° |
| O11 | C10 | N12 | C13 | 3.5° | 5.0° |
| O11 | C10 | N12 | H37 | 176.5° | 175.0° |
| C10 | N12 | C13 | H37 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 162.5° | 7.2° |
| C10 | N12 | C13 | C16 | 18.2° | 173.0° |
| N12 | C13 | C14 | C16 | 179.2° | 179.7° |
| N12 | C13 | C14 | C15 | 179.5° | 179.8° |
| N12 | C13 | C16 | C17 | 179.4° | 179.7° |
| N12 | C13 | C16 | H40 | 0.6° | 0.2° |
| N12 | C13 | C14 | H38 | 0.5° | 0.3° |
| C13 | C14 | C15 | H38 | 180.0° | 180.0° |
| C14 | C13 | C16 | C17 | 0.3° | 0.0° |
| C13 | C14 | C15 | N18 | 1.0° | 0.1° |
| C13 | C14 | C15 | H39 | 179.0° | 180.0° |
| C14 | C13 | C16 | H40 | 179.7° | 180.0° |
| C14 | C13 | N12 | H37 | 17.5° | 172.8° |
| C15 | C14 | C13 | C16 | 0.3° | 0.0° |
| C14 | C15 | N18 | H39 | 180.0° | 179.9° |
| C14 | C15 | N18 | C17 | 2.2° | 0.1° |
| C14 | C15 | N18 | N19 | 177.7° | 180.0° |
| C13 | C16 | C17 | H40 | 180.0° | 179.9° |
| C13 | C16 | C17 | N18 | 0.9° | 0.0° |
| C13 | C16 | C17 | N21 | 178.7° | 180.0° |
| C16 | C13 | N12 | H37 | 161.7° | 7.0° |
| C16 | C13 | C14 | H38 | 179.7° | 180.0° |
| C16 | C17 | N18 | C15 | 2.3° | 0.0° |
| C16 | C17 | N18 | N21 | 179.7° | 180.0° |
| C16 | C17 | N18 | N19 | 178.5° | 180.0° |
| C16 | C17 | N21 | C20 | 179.8° | 180.0° |
| C15 | N18 | C17 | N19 | 176.3° | 180.0° |
| C15 | N18 | N19 | C20 | 178.0° | 180.0° |
| C15 | N18 | C17 | N21 | 177.4° | 179.9° |
| N18 | C15 | C14 | H38 | 179.0° | 180.0° |
| C17 | N18 | N19 | C20 | 2.1° | 0.0° |
| N18 | C17 | N21 | C20 | 0.2° | 0.1° |
| C17 | N18 | C15 | H39 | 177.8° | 180.0° |
| N18 | C17 | C16 | H40 | 179.1° | 180.0° |
| N19 | N18 | C17 | N21 | 1.2° | 0.0° |
| N18 | N19 | C20 | N21 | 2.3° | 0.1° |
| N18 | N19 | C20 | C22 | 177.6° | 180.0° |
| N19 | N18 | C15 | H39 | 2.3° | 0.0° |
| N19 | C20 | N21 | C17 | 1.6° | 0.1° |
| N19 | C20 | N21 | C22 | 175.1° | 179.9° |
| N19 | C20 | C22 | C23 | 0.4° | 0.0° |
| N19 | C20 | C22 | C27 | 175.7° | 179.8° |
| C17 | N21 | C20 | C22 | 176.7° | 180.0° |
| N21 | C17 | C16 | H40 | 1.3° | 0.1° |
| N21 | C20 | C22 | C23 | 174.2° | 180.0° |
| N21 | C20 | C22 | C27 | 1.1° | 0.3° |
| C20 | C22 | C23 | C27 | 175.1° | 179.8° |
| C20 | C22 | C23 | C24 | 179.6° | 180.0° |
| C20 | C22 | C27 | C26 | 179.8° | 179.7° |
| C20 | C22 | C23 | H41 | 0.4° | 0.0° |
| C20 | C22 | C27 | H45 | 0.2° | 0.0° |
| C22 | C23 | C24 | H41 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 2.4° | 0.1° |
| C23 | C22 | C27 | C26 | 4.8° | 0.5° |
| C22 | C23 | C24 | H42 | 177.6° | 180.0° |
| C23 | C22 | C27 | H45 | 175.2° | 179.8° |
| C23 | C24 | C25 | H42 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.1° |
| C24 | C23 | C22 | C27 | 4.5° | 0.2° |
| C23 | C24 | C25 | H43 | 179.4° | 179.9° |
| C24 | C25 | C26 | H43 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.6° | 0.2° |
| C25 | C24 | C23 | H41 | 177.6° | 180.0° |
| C24 | C25 | C26 | H44 | 179.4° | 180.0° |
| C25 | C26 | C27 | C22 | 2.6° | 0.5° |
| C25 | C26 | C27 | H44 | 180.0° | 179.8° |
| C26 | C25 | C24 | H42 | 179.4° | 180.0° |
| C25 | C26 | C27 | H45 | 177.4° | 179.8° |
| C22 | C27 | C26 | H45 | 180.0° | 179.7° |
| C27 | C22 | C23 | H41 | 175.5° | 179.7° |
| C22 | C27 | C26 | H44 | 177.3° | 179.7° |
| C27 | C26 | C25 | H43 | 179.4° | 179.8° |
| H39 | C15 | C14 | H38 | 1.0° | 0.0° |
| H41 | C23 | C24 | H42 | 2.4° | 0.1° |
| H42 | C24 | C25 | H43 | 0.6° | 0.0° |
| H43 | C25 | C26 | H44 | 0.6° | 0.0° |
| H44 | C26 | C27 | H45 | 2.6° | 0.0° |
| H30 | C6 | H29 | H31 | 120.0° | 120.0° |
| H36 | C9 | H35 | H34 | 120.0° | 120.0° |
