ICQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | doub | 1.21Å | 1.23Å | |
| C3 | N | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.36Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.37Å | |
| C12 | N1 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.42Å | 1.44Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.48Å | |
| C11 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | N3 | sing | 1.38Å | 1.35Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C19 | sing | 1.40Å | 1.41Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C25 | sing | 1.46Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | N5 | doub | 1.30Å | 1.32Å | Aromatic |
| C22 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C3 | N | 122.9° | 120.0° |
| O | C3 | C4 | 119.6° | 120.0° |
| N | C3 | C4 | 117.5° | 120.0° |
| C3 | N | C1 | 123.1° | 120.0° |
| C3 | N | H15 | 118.4° | 120.0° |
| C3 | C4 | O1 | 113.5° | 109.5° |
| C3 | C4 | H5 | 108.5° | 109.5° |
| C3 | C4 | H6 | 108.4° | 109.5° |
| N | C1 | C | 109.7° | 109.5° |
| N | C1 | C2 | 109.7° | 109.5° |
| N | C1 | H1 | 108.9° | 109.5° |
| C1 | N | H15 | 118.5° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C | C1 | H1 | 108.3° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.4° | 109.5° |
| C2 | C1 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C4 | O1 | C5 | 117.2° | 117.0° |
| O1 | C4 | H5 | 108.5° | 109.5° |
| O1 | C4 | H6 | 108.5° | 109.4° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | C12 | 120.4° | 119.6° |
| C14 | C13 | H12 | 119.8° | 120.2° |
| C13 | C14 | H13 | 119.6° | 119.5° |
| C14 | C15 | C16 | 120.6° | 120.9° |
| C15 | C14 | H13 | 119.6° | 119.5° |
| C14 | C15 | H20 | 119.7° | 119.6° |
| C13 | C12 | N1 | 118.8° | 121.9° |
| C13 | C12 | C17 | 119.0° | 119.3° |
| C12 | C13 | H12 | 119.8° | 120.2° |
| C15 | C16 | C17 | 120.7° | 119.5° |
| C15 | C16 | H19 | 119.6° | 120.2° |
| C16 | C15 | H20 | 119.7° | 119.5° |
| O1 | C5 | C10 | 119.7° | 120.0° |
| O1 | C5 | C6 | 119.3° | 120.0° |
| N1 | C12 | C17 | 122.2° | 118.8° |
| C12 | N1 | C11 | 116.5° | 120.4° |
| C12 | C17 | C16 | 118.5° | 119.7° |
| C12 | C17 | C18 | 115.6° | 118.3° |
| N1 | C11 | C9 | 117.3° | 118.6° |
| N1 | C11 | N2 | 126.2° | 122.8° |
| C5 | C10 | C9 | 120.0° | 119.8° |
| C10 | C5 | C6 | 121.0° | 120.0° |
| C5 | C10 | H10 | 120.0° | 120.1° |
| C10 | C9 | C11 | 120.7° | 120.1° |
| C10 | C9 | C8 | 118.7° | 119.8° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.1° | 120.2° |
| C5 | C6 | H7 | 120.4° | 119.9° |
| C16 | C17 | C18 | 125.9° | 122.0° |
| C17 | C16 | H19 | 119.6° | 120.3° |
| C17 | C18 | N2 | 120.8° | 118.3° |
| C17 | C18 | N3 | 119.8° | 120.9° |
| C9 | C11 | N2 | 116.5° | 118.6° |
| C11 | C9 | C8 | 120.5° | 120.1° |
| C11 | N2 | C18 | 118.7° | 121.4° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H9 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.1° |
| C7 | C6 | H7 | 120.4° | 119.9° |
| C6 | C7 | H8 | 119.8° | 119.9° |
| N2 | C18 | N3 | 118.9° | 120.8° |
| C18 | N3 | C19 | 130.3° | 120.1° |
| C18 | N3 | H11 | 114.8° | 120.0° |
| C8 | C7 | H8 | 119.8° | 120.0° |
| C7 | C8 | H9 | 119.6° | 120.0° |
| N3 | C19 | C20 | 121.5° | 119.9° |
| N3 | C19 | C24 | 117.8° | 119.8° |
| C19 | N3 | H11 | 114.8° | 120.0° |
| C20 | C19 | C24 | 120.7° | 120.3° |
| C19 | C20 | C21 | 119.0° | 119.5° |
| C19 | C20 | H24 | 120.5° | 120.3° |
| C19 | C24 | C23 | 120.8° | 120.7° |
| C19 | C24 | H21 | 119.6° | 119.7° |
| C20 | C21 | C25 | 136.3° | 134.0° |
| C20 | C21 | C22 | 119.2° | 119.7° |
| C21 | C20 | H24 | 120.5° | 120.2° |
| C24 | C23 | C22 | 118.5° | 120.1° |
| C23 | C24 | H21 | 119.6° | 119.6° |
| C24 | C23 | H22 | 120.8° | 120.0° |
| C25 | C21 | C22 | 104.4° | 106.3° |
| C21 | C25 | N5 | 111.3° | 107.8° |
| C21 | C25 | H23 | 124.3° | 126.1° |
| C21 | C22 | C23 | 121.7° | 119.6° |
| C21 | C22 | N4 | 106.5° | 106.7° |
| C23 | C22 | N4 | 131.8° | 133.7° |
| C22 | C23 | H22 | 120.7° | 120.0° |
| C25 | N5 | N4 | 106.0° | 110.1° |
| N5 | C25 | H23 | 124.4° | 126.1° |
| C22 | N4 | N5 | 111.7° | 109.0° |
| C22 | N4 | H14 | 124.1° | 125.5° |
| N5 | N4 | H14 | 124.1° | 125.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H4 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | N | C4 | 179.8° | 180.0° |
| O | C3 | N | C1 | 109.0° | 0.1° |
| O | C3 | C4 | O1 | 142.3° | 0.0° |
| O | C3 | C4 | H5 | 21.6° | 120.0° |
| O | C3 | C4 | H6 | 97.2° | 120.0° |
| O | C3 | N | H15 | 71.0° | 180.0° |
| C3 | N | C1 | H15 | 180.0° | 179.9° |
| C3 | N | C1 | C | 126.9° | 85.0° |
| C3 | N | C1 | C2 | 110.0° | 155.0° |
| N | C3 | C4 | O1 | 37.9° | 180.0° |
| C3 | N | C1 | H1 | 8.4° | 34.9° |
| N | C3 | C4 | H5 | 158.5° | 60.0° |
| N | C3 | C4 | H6 | 82.7° | 60.0° |
| C4 | C3 | N | C1 | 71.2° | 180.0° |
| C3 | C4 | O1 | H5 | 120.6° | 120.0° |
| C3 | C4 | O1 | H6 | 120.6° | 120.0° |
| C3 | C4 | O1 | C5 | 175.7° | 180.0° |
| C3 | C4 | H5 | H6 | 118.1° | 120.0° |
| C4 | C3 | N | H15 | 108.8° | 0.0° |
| N | C1 | C | C2 | 121.9° | 120.0° |
| N | C1 | C | H1 | 118.8° | 120.0° |
| N | C1 | C2 | H1 | 118.8° | 120.1° |
| N | C1 | C2 | H2 | 180.0° | 60.0° |
| N | C1 | C2 | H3 | 60.0° | 180.0° |
| N | C1 | C2 | H4 | 60.0° | 59.9° |
| N | C1 | C | H16 | 180.0° | 180.0° |
| N | C1 | C | H17 | 60.0° | 59.9° |
| N | C1 | C | H18 | 60.0° | 60.0° |
| C | C1 | C2 | H1 | 119.3° | 119.9° |
| C | C1 | C2 | H2 | 58.1° | 180.0° |
| C | C1 | C2 | H3 | 178.1° | 60.0° |
| C | C1 | C2 | H4 | 61.9° | 60.1° |
| C | C1 | N | H15 | 53.1° | 95.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H2 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.1° |
| C2 | C1 | N | H15 | 70.0° | 25.0° |
| C2 | C1 | C | H16 | 58.1° | 59.9° |
| C2 | C1 | C | H17 | 61.9° | 180.0° |
| C2 | C1 | C | H18 | 178.1° | 60.0° |
| C4 | O1 | C5 | C10 | 1.3° | 179.7° |
| C4 | O1 | C5 | C6 | 179.5° | 0.0° |
| O1 | C4 | H5 | H6 | 118.2° | 119.9° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C13 | C12 | N1 | 179.6° | 179.9° |
| C14 | C13 | C12 | C17 | 1.0° | 0.0° |
| C13 | C14 | C15 | H20 | 178.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.1° |
| C14 | C15 | C16 | H20 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C13 | H12 | 179.6° | 180.0° |
| C14 | C15 | C16 | H19 | 179.5° | 180.0° |
| C13 | C12 | N1 | C17 | 179.3° | 180.0° |
| C13 | C12 | N1 | C11 | 179.5° | 179.9° |
| C13 | C12 | C17 | C16 | 1.6° | 0.0° |
| C13 | C12 | C17 | C18 | 177.5° | 180.0° |
| C12 | C13 | C14 | H13 | 179.6° | 180.0° |
| C15 | C16 | C17 | C12 | 0.9° | 0.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 178.1° | 180.0° |
| C16 | C15 | C14 | H13 | 178.8° | 180.0° |
| O1 | C5 | C10 | C6 | 178.2° | 179.7° |
| O1 | C5 | C10 | C9 | 177.5° | 179.7° |
| O1 | C5 | C6 | C7 | 178.1° | 180.0° |
| C5 | O1 | C4 | H5 | 55.1° | 60.0° |
| C5 | O1 | C4 | H6 | 63.7° | 60.0° |
| O1 | C5 | C6 | H7 | 1.9° | 0.0° |
| O1 | C5 | C10 | H10 | 2.5° | 0.0° |
| N1 | C12 | C17 | C16 | 179.0° | 180.0° |
| N1 | C12 | C17 | C18 | 1.9° | 0.1° |
| C12 | N1 | C11 | C9 | 179.0° | 180.0° |
| C12 | N1 | C11 | N2 | 1.0° | 0.1° |
| N1 | C12 | C13 | H12 | 0.3° | 0.0° |
| C17 | C12 | N1 | C11 | 0.2° | 0.0° |
| C12 | C17 | C16 | C18 | 179.0° | 179.9° |
| C12 | C17 | C18 | N2 | 3.3° | 0.1° |
| C12 | C17 | C18 | N3 | 168.5° | 180.0° |
| C17 | C12 | C13 | H12 | 179.0° | 180.0° |
| C12 | C17 | C16 | H19 | 179.1° | 180.0° |
| N1 | C11 | C9 | C10 | 0.1° | 0.3° |
| N1 | C11 | C9 | N2 | 180.0° | 179.9° |
| N1 | C11 | C9 | C8 | 178.8° | 180.0° |
| N1 | C11 | N2 | C18 | 0.4° | 0.1° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C5 | C10 | C9 | C11 | 177.9° | 179.7° |
| C5 | C10 | C9 | C8 | 0.8° | 0.5° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C10 | C5 | C6 | H7 | 179.9° | 179.7° |
| C9 | C10 | C5 | C6 | 0.7° | 0.6° |
| C10 | C9 | C11 | C8 | 178.8° | 179.7° |
| C10 | C9 | C11 | N2 | 179.9° | 179.8° |
| C10 | C9 | C8 | C7 | 0.5° | 0.2° |
| C10 | C9 | C8 | H9 | 179.6° | 179.8° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C6 | C5 | C10 | H10 | 179.3° | 179.7° |
| C16 | C17 | C18 | N2 | 177.7° | 180.0° |
| C16 | C17 | C18 | N3 | 10.5° | 0.0° |
| C17 | C16 | C15 | H20 | 179.5° | 180.0° |
| C17 | C18 | N2 | C11 | 2.7° | 0.0° |
| C17 | C18 | N2 | N3 | 171.9° | 179.9° |
| C17 | C18 | N3 | C19 | 175.5° | 174.4° |
| C17 | C18 | N3 | H11 | 4.5° | 5.6° |
| C18 | C17 | C16 | H19 | 1.9° | 0.0° |
| C9 | C11 | N2 | C18 | 179.5° | 180.0° |
| C11 | C9 | C8 | C7 | 178.3° | 179.9° |
| C11 | C9 | C8 | H9 | 1.7° | 0.0° |
| C11 | C9 | C10 | H10 | 2.0° | 0.0° |
| N2 | C11 | C9 | C8 | 1.1° | 0.1° |
| C11 | N2 | C18 | N3 | 169.2° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.2° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | H9 | 179.9° | 179.9° |
| N2 | C18 | N3 | C19 | 3.5° | 5.5° |
| N2 | C18 | N3 | H11 | 176.5° | 174.4° |
| C18 | N3 | C19 | H11 | 180.0° | 180.0° |
| C18 | N3 | C19 | C20 | 5.5° | 146.8° |
| C18 | N3 | C19 | C24 | 176.1° | 33.2° |
| C8 | C7 | C6 | H7 | 179.7° | 180.0° |
| N3 | C19 | C20 | C24 | 178.4° | 180.0° |
| N3 | C19 | C20 | C21 | 178.7° | 180.0° |
| N3 | C19 | C24 | C23 | 179.7° | 179.8° |
| N3 | C19 | C24 | H21 | 0.3° | 0.0° |
| N3 | C19 | C20 | H24 | 1.3° | 0.0° |
| C19 | C20 | C21 | H24 | 180.0° | 180.0° |
| C20 | C19 | C24 | C23 | 1.3° | 0.2° |
| C19 | C20 | C21 | C25 | 179.2° | 180.0° |
| C19 | C20 | C21 | C22 | 0.8° | 0.0° |
| C20 | C19 | N3 | H11 | 174.5° | 33.2° |
| C20 | C19 | C24 | H21 | 178.7° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C24 | C23 | H21 | 180.0° | 179.8° |
| C19 | C24 | C23 | C22 | 1.2° | 0.4° |
| C24 | C19 | N3 | H11 | 3.9° | 146.8° |
| C19 | C24 | C23 | H22 | 178.8° | 180.0° |
| C24 | C19 | C20 | H24 | 179.7° | 180.0° |
| C20 | C21 | C25 | C22 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.2° |
| C20 | C21 | C25 | N5 | 179.9° | 180.0° |
| C20 | C21 | C22 | N4 | 179.7° | 179.8° |
| C20 | C21 | C25 | H23 | 0.1° | 0.2° |
| C24 | C23 | C22 | C21 | 0.1° | 0.4° |
| C24 | C23 | C22 | H22 | 180.0° | 179.6° |
| C24 | C23 | C22 | N4 | 179.1° | 179.6° |
| C25 | C21 | C22 | C23 | 179.1° | 179.8° |
| C21 | C25 | N5 | H23 | 180.0° | 179.8° |
| C25 | C21 | C22 | N4 | 0.3° | 0.2° |
| C21 | C25 | N5 | N4 | 0.0° | 0.2° |
| C25 | C21 | C20 | H24 | 0.8° | 0.0° |
| C21 | C22 | C23 | N4 | 179.2° | 180.0° |
| C22 | C21 | C25 | N5 | 0.2° | 0.0° |
| C21 | C22 | N4 | N5 | 0.4° | 0.3° |
| C21 | C22 | N4 | H14 | 179.7° | 179.9° |
| C21 | C22 | C23 | H22 | 179.9° | 179.9° |
| C22 | C21 | C25 | H23 | 179.8° | 179.8° |
| C22 | C21 | C20 | H24 | 179.2° | 180.0° |
| C23 | C22 | N4 | N5 | 178.9° | 179.7° |
| C23 | C22 | N4 | H14 | 1.0° | 0.0° |
| C22 | C23 | C24 | H21 | 178.8° | 179.8° |
| C25 | N5 | N4 | C22 | 0.2° | 0.3° |
| C25 | N5 | N4 | H14 | 179.8° | 179.9° |
| C22 | N4 | N5 | H14 | 180.0° | 179.8° |
| N4 | C22 | C23 | H22 | 0.8° | 0.1° |
| N4 | N5 | C25 | H23 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 61.2° | 60.1° |
| H1 | C1 | C2 | H3 | 58.8° | 59.9° |
| H1 | C1 | C2 | H4 | 178.8° | NaN° |
| H1 | C1 | N | H15 | 171.6° | 145.0° |
| H1 | C1 | C | H16 | 61.2° | 60.0° |
| H1 | C1 | C | H17 | 178.8° | 60.0° |
| H1 | C1 | C | H18 | 58.8° | 180.0° |
| H2 | C2 | H3 | H4 | 119.9° | 119.9° |
| H7 | C6 | C7 | H8 | 0.3° | 0.1° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H12 | C13 | C14 | H13 | 0.4° | 0.1° |
| H13 | C14 | C15 | H20 | 1.2° | 0.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
| H19 | C16 | C15 | H20 | 0.5° | 0.1° |
| H21 | C24 | C23 | H22 | 1.2° | 0.2° |
