MKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N5 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| N4 | C15 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | N1 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| CL | C18 | sing | 1.74Å | 1.73Å | |
| C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C20 | doub | 1.42Å | 1.44Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.39Å | |
| C18 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C20 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C22 | N | sing | 1.47Å | 1.48Å | |
| C13 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | C | sing | 1.53Å | 1.47Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| N4 | H | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N5 | C16 | 106.1° | 109.7° |
| N5 | N4 | C15 | 111.7° | 108.0° |
| N5 | N4 | H | 124.2° | 126.0° |
| N5 | C16 | C17 | 111.2° | 108.7° |
| N5 | C16 | H17 | 124.4° | 125.6° |
| N4 | C15 | C17 | 106.4° | 106.6° |
| N4 | C15 | C14 | 131.7° | 133.6° |
| C15 | N4 | H | 124.1° | 126.0° |
| C16 | C17 | C15 | 104.6° | 107.0° |
| C16 | C17 | C10 | 135.7° | 133.5° |
| C17 | C16 | H17 | 124.4° | 125.7° |
| C17 | C15 | C14 | 121.9° | 119.8° |
| C15 | C17 | C10 | 119.7° | 119.5° |
| C15 | C14 | C13 | 117.9° | 120.1° |
| C15 | C14 | H16 | 121.1° | 120.0° |
| C17 | C10 | C9 | 119.4° | 120.3° |
| C17 | C10 | C11 | 118.7° | 119.4° |
| N1 | C21 | C22 | 110.1° | 109.4° |
| C21 | N1 | C5 | 123.7° | 111.1° |
| C21 | N1 | C4 | 110.9° | 111.2° |
| N1 | C21 | H19 | 109.3° | 109.5° |
| N1 | C21 | H20 | 109.3° | 109.4° |
| C21 | C22 | N | 111.4° | 108.5° |
| C22 | C21 | H19 | 109.3° | 109.5° |
| C22 | C21 | H20 | 109.3° | 109.5° |
| C21 | C22 | H22 | 109.0° | 109.7° |
| C21 | C22 | H21 | 109.0° | 109.7° |
| C14 | C13 | C11 | 122.2° | 120.8° |
| C14 | C13 | H15 | 118.9° | 119.6° |
| C13 | C14 | H16 | 121.0° | 119.9° |
| C9 | C10 | C11 | 121.8° | 120.3° |
| C10 | C9 | C18 | 121.7° | 119.7° |
| C10 | C9 | C8 | 120.6° | 119.7° |
| C10 | C11 | C13 | 119.5° | 120.4° |
| C10 | C11 | C12 | 121.9° | 119.8° |
| N2 | C6 | N3 | 128.9° | 123.0° |
| C6 | N2 | C5 | 115.3° | 121.5° |
| N2 | C6 | H10 | 115.5° | 118.5° |
| C6 | N3 | C7 | 115.6° | 120.5° |
| N3 | C6 | H10 | 115.5° | 118.6° |
| N2 | C5 | C20 | 122.3° | 118.3° |
| N2 | C5 | N1 | 118.9° | 120.9° |
| N3 | C7 | C8 | 118.4° | 121.8° |
| N3 | C7 | C20 | 122.4° | 118.7° |
| CL | C18 | C19 | 118.9° | 119.7° |
| CL | C18 | C9 | 119.3° | 119.6° |
| C18 | C19 | C20 | 121.3° | 119.8° |
| C19 | C18 | C9 | 121.8° | 120.7° |
| C18 | C19 | H18 | 119.3° | 120.1° |
| C19 | C20 | C5 | 125.9° | 121.9° |
| C19 | C20 | C7 | 118.6° | 120.0° |
| C20 | C19 | H18 | 119.4° | 120.1° |
| C20 | C5 | N1 | 118.8° | 120.9° |
| C5 | C20 | C7 | 115.5° | 118.1° |
| C5 | N1 | C4 | 124.6° | 111.0° |
| C18 | C9 | C8 | 117.2° | 120.6° |
| C8 | C7 | C20 | 119.2° | 119.4° |
| C7 | C8 | C9 | 122.0° | 119.4° |
| C7 | C8 | H11 | 119.0° | 120.3° |
| C9 | C8 | H11 | 119.0° | 120.3° |
| N1 | C4 | C3 | 110.9° | 109.4° |
| N1 | C4 | H9 | 109.1° | 109.5° |
| N1 | C4 | H8 | 109.1° | 109.5° |
| C22 | N | C2 | 125.9° | 120.9° |
| C22 | N | C3 | 113.6° | 118.2° |
| N | C22 | H22 | 109.0° | 109.7° |
| N | C22 | H21 | 109.0° | 109.5° |
| C13 | C11 | C12 | 118.6° | 119.8° |
| C11 | C13 | H15 | 118.9° | 119.6° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C4 | C3 | N | 110.6° | 108.7° |
| C4 | C3 | H7 | 109.2° | 109.6° |
| C4 | C3 | H6 | 109.2° | 109.6° |
| C3 | C4 | H9 | 109.1° | 109.5° |
| C3 | C4 | H8 | 109.1° | 109.5° |
| C2 | C1 | C | 111.3° | 109.5° |
| C1 | C2 | N | 121.4° | 120.0° |
| C1 | C2 | O | 116.6° | 120.0° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C2 | C1 | H5 | 109.0° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.6° |
| C | C1 | H4 | 109.0° | 109.5° |
| C | C1 | H5 | 109.0° | 109.5° |
| C2 | N | C3 | 119.4° | 120.9° |
| N | C2 | O | 121.7° | 119.9° |
| N | C3 | H7 | 109.2° | 109.6° |
| N | C3 | H6 | 109.2° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.6° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H12 | 109.4° | 109.4° |
| H14 | C12 | H12 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H22 | C22 | H21 | 109.4° | 109.8° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N4 | C15 | H | 180.0° | 179.4° |
| N4 | N5 | C16 | C17 | 0.2° | 0.9° |
| N5 | N4 | C15 | C17 | 1.6° | 0.0° |
| N5 | N4 | C15 | C14 | 178.0° | 179.3° |
| N4 | N5 | C16 | H17 | 179.8° | 180.0° |
| C16 | N5 | N4 | C15 | 1.1° | 0.6° |
| N5 | C16 | C17 | H17 | 180.0° | 179.1° |
| N5 | C16 | C17 | C15 | 0.7° | 0.9° |
| N5 | C16 | C17 | C10 | 179.7° | 179.7° |
| C16 | N5 | N4 | H | 178.9° | 180.0° |
| N4 | C15 | C17 | C16 | 1.4° | 0.5° |
| N4 | C15 | C17 | C14 | 179.6° | 179.4° |
| N4 | C15 | C17 | C10 | 179.0° | 180.0° |
| N4 | C15 | C14 | C13 | 178.8° | 179.5° |
| N4 | C15 | C14 | H16 | 1.2° | 0.4° |
| C16 | C17 | C15 | C10 | 179.7° | 179.4° |
| C16 | C17 | C15 | C14 | 178.3° | 180.0° |
| C16 | C17 | C10 | C9 | 1.9° | 0.5° |
| C16 | C17 | C10 | C11 | 178.9° | 179.9° |
| C17 | C15 | C14 | C13 | 1.7° | 0.3° |
| C15 | C17 | C10 | C9 | 177.6° | 179.7° |
| C15 | C17 | C10 | C11 | 0.7° | 0.6° |
| C17 | C15 | C14 | H16 | 178.3° | 179.7° |
| C15 | C17 | C16 | H17 | 179.3° | 180.0° |
| C17 | C15 | N4 | H | 178.4° | 179.4° |
| C14 | C15 | C17 | C10 | 1.4° | 0.6° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | C11 | 1.3° | 0.0° |
| C15 | C14 | C13 | H15 | 178.7° | 180.0° |
| C14 | C15 | N4 | H | 2.0° | 0.1° |
| C17 | C10 | C9 | C11 | 176.8° | 179.7° |
| C17 | C10 | C9 | C18 | 88.9° | 89.7° |
| C17 | C10 | C9 | C8 | 82.6° | 90.3° |
| C17 | C10 | C11 | C13 | 0.3° | 0.3° |
| C17 | C10 | C11 | C12 | 179.8° | 179.7° |
| C10 | C17 | C16 | H17 | 0.3° | 0.7° |
| N1 | C21 | C22 | H19 | 120.1° | 120.0° |
| N1 | C21 | C22 | H20 | 120.1° | 119.9° |
| C21 | N1 | C5 | N2 | 40.7° | 62.0° |
| C21 | N1 | C5 | C20 | 142.3° | 118.2° |
| C21 | N1 | C5 | C4 | 169.4° | 124.2° |
| N1 | C21 | C22 | N | 54.2° | 53.9° |
| C21 | N1 | C4 | C3 | 59.9° | 62.9° |
| N1 | C21 | H19 | H20 | 119.7° | 120.0° |
| N1 | C21 | C22 | H22 | 174.5° | 65.8° |
| N1 | C21 | C22 | H21 | 66.1° | 173.6° |
| C21 | N1 | C4 | H9 | 179.9° | 177.1° |
| C21 | N1 | C4 | H8 | 60.3° | 57.0° |
| C22 | C21 | N1 | C5 | 111.7° | 172.7° |
| C22 | C21 | N1 | C4 | 59.0° | 63.1° |
| C21 | C22 | N | H22 | 120.3° | 119.8° |
| C21 | C22 | N | H21 | 120.3° | 119.7° |
| C21 | C22 | N | C2 | 141.1° | 128.8° |
| C21 | C22 | N | C3 | 51.4° | 51.2° |
| C22 | C21 | H19 | H20 | 119.7° | 120.1° |
| C21 | C22 | H22 | H21 | 119.1° | 120.6° |
| C14 | C13 | C11 | C10 | 0.6° | 0.0° |
| C14 | C13 | C11 | H15 | 180.0° | 180.0° |
| C14 | C13 | C11 | C12 | 179.5° | 180.0° |
| C10 | C9 | C18 | CL | 7.8° | 0.0° |
| C10 | C9 | C18 | C19 | 172.0° | 179.9° |
| C10 | C9 | C18 | C8 | 171.8° | 180.0° |
| C10 | C9 | C8 | C7 | 172.4° | 180.0° |
| C9 | C10 | C11 | C13 | 177.2° | 180.0° |
| C9 | C10 | C11 | C12 | 2.9° | 0.1° |
| C10 | C9 | C8 | H11 | 7.6° | 0.1° |
| C11 | C10 | C9 | C18 | 87.9° | 90.0° |
| C11 | C10 | C9 | C8 | 100.6° | 90.0° |
| C10 | C11 | C13 | C12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H13 | 89.9° | 90.0° |
| C10 | C11 | C12 | H14 | 150.1° | 150.0° |
| C10 | C11 | C12 | H12 | 30.0° | 29.9° |
| C10 | C11 | C13 | H15 | 179.4° | 180.0° |
| N2 | C6 | N3 | H10 | 180.0° | 179.7° |
| N2 | C6 | N3 | C7 | 0.2° | 0.0° |
| C6 | N2 | C5 | C20 | 0.4° | 0.2° |
| C6 | N2 | C5 | N1 | 177.2° | 180.0° |
| N3 | C6 | N2 | C5 | 0.7° | 0.3° |
| C6 | N3 | C7 | C8 | 179.1° | 179.9° |
| C6 | N3 | C7 | C20 | 0.6° | 0.3° |
| N2 | C5 | C20 | C19 | 177.8° | 180.0° |
| N2 | C5 | C20 | N1 | 176.8° | 179.8° |
| N2 | C5 | C20 | C7 | 0.3° | 0.1° |
| N2 | C5 | N1 | C4 | 128.6° | 62.2° |
| C5 | N2 | C6 | H10 | 179.3° | 180.0° |
| N3 | C7 | C20 | C19 | 177.4° | 179.7° |
| N3 | C7 | C20 | C5 | 0.8° | 0.3° |
| N3 | C7 | C8 | C20 | 178.5° | 179.7° |
| N3 | C7 | C8 | C9 | 178.4° | 179.7° |
| N3 | C7 | C8 | H11 | 1.6° | 0.3° |
| C7 | N3 | C6 | H10 | 179.8° | 179.7° |
| CL | C18 | C19 | C9 | 179.7° | 179.9° |
| CL | C18 | C19 | C20 | 179.5° | 179.9° |
| CL | C18 | C9 | C8 | 179.5° | 179.9° |
| CL | C18 | C19 | H18 | 0.5° | 0.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | C5 | 179.5° | 179.9° |
| C18 | C19 | C20 | C7 | 1.4° | 0.0° |
| C19 | C18 | C9 | C8 | 0.2° | 0.0° |
| C19 | C20 | C5 | C7 | 178.1° | 179.9° |
| C19 | C20 | C5 | N1 | 5.4° | 0.2° |
| C20 | C19 | C18 | C9 | 0.8° | 0.1° |
| C19 | C20 | C7 | C8 | 1.1° | 0.0° |
| C5 | C20 | C7 | C8 | 179.3° | 180.0° |
| C20 | C5 | N1 | C4 | 48.3° | 117.6° |
| C5 | C20 | C19 | H18 | 0.5° | 0.1° |
| N1 | C5 | C20 | C7 | 176.5° | 179.7° |
| C5 | N1 | C4 | C3 | 110.6° | 172.9° |
| C5 | N1 | C21 | H19 | 128.3° | 67.2° |
| C5 | N1 | C21 | H20 | 8.4° | 52.8° |
| C5 | N1 | C4 | H9 | 9.6° | 52.9° |
| C5 | N1 | C4 | H8 | 129.1° | 67.1° |
| C18 | C9 | C8 | C7 | 0.5° | 0.0° |
| C18 | C9 | C8 | H11 | 179.5° | 179.9° |
| C9 | C18 | C19 | H18 | 179.2° | 179.9° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C20 | C7 | C8 | C9 | 0.1° | 0.1° |
| C20 | C7 | C8 | H11 | 179.9° | 180.0° |
| C7 | C20 | C19 | H18 | 178.6° | 180.0° |
| N1 | C4 | C3 | H9 | 120.2° | 120.0° |
| N1 | C4 | C3 | H8 | 120.2° | 120.0° |
| N1 | C4 | C3 | N | 55.0° | 53.7° |
| N1 | C4 | C3 | H7 | 65.2° | 173.5° |
| N1 | C4 | C3 | H6 | 175.1° | 66.1° |
| C4 | N1 | C21 | H19 | 61.1° | 56.9° |
| C4 | N1 | C21 | H20 | 179.1° | 176.9° |
| N1 | C4 | H9 | H8 | 119.3° | 120.1° |
| C22 | N | C3 | C4 | 51.4° | 51.1° |
| C22 | N | C2 | C1 | 10.8° | 180.0° |
| C22 | N | C2 | C3 | 166.9° | 180.0° |
| C22 | N | C2 | O | 162.2° | 0.1° |
| C22 | N | C3 | H7 | 68.8° | 170.9° |
| C22 | N | C3 | H6 | 171.6° | 68.7° |
| N | C22 | C21 | H19 | 65.9° | 66.1° |
| N | C22 | C21 | H20 | 174.3° | 173.8° |
| N | C22 | H22 | H21 | 119.1° | 120.4° |
| C13 | C11 | C12 | H13 | 90.0° | 90.0° |
| C13 | C11 | C12 | H14 | 30.0° | 30.0° |
| C13 | C11 | C12 | H12 | 150.1° | 150.0° |
| C11 | C13 | C14 | H16 | 178.7° | 180.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H12 | 120.0° | 120.0° |
| C11 | C12 | H14 | H12 | 120.0° | 120.0° |
| C12 | C11 | C13 | H15 | 0.5° | 0.1° |
| C4 | C3 | N | C2 | 140.2° | 128.9° |
| C4 | C3 | N | H7 | 120.2° | 119.8° |
| C4 | C3 | N | H6 | 120.2° | 119.8° |
| C4 | C3 | H7 | H6 | 119.5° | 120.4° |
| C3 | C4 | H9 | H8 | 119.3° | 120.0° |
| C2 | C1 | C | H4 | 120.3° | 120.1° |
| C2 | C1 | C | H5 | 120.3° | 119.9° |
| C1 | C2 | N | O | 173.0° | 179.9° |
| C1 | C2 | N | C3 | 177.7° | 0.1° |
| C2 | C1 | C | H1 | 180.0° | 60.1° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | H4 | H5 | 119.2° | 119.9° |
| C | C1 | C2 | N | 112.5° | 180.0° |
| C | C1 | C2 | O | 60.9° | 0.1° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H3 | H2 | 120.0° | 120.1° |
| C | C1 | H4 | H5 | 119.2° | 120.0° |
| C2 | N | C3 | H7 | 99.7° | 9.1° |
| C2 | N | C3 | H6 | 20.0° | 111.3° |
| C2 | N | C22 | H22 | 20.7° | 111.4° |
| C2 | N | C22 | H21 | 98.7° | 9.1° |
| N | C2 | C1 | H4 | 127.3° | 59.9° |
| N | C2 | C1 | H5 | 7.8° | 60.0° |
| C3 | N | C2 | O | 4.7° | 180.0° |
| N | C3 | H7 | H6 | 119.5° | 120.4° |
| C3 | N | C22 | H22 | 171.7° | 68.6° |
| C3 | N | C22 | H21 | 68.9° | 170.9° |
| N | C3 | C4 | H9 | 175.2° | 173.7° |
| N | C3 | C4 | H8 | 65.3° | 66.2° |
| O | C2 | C1 | H4 | 59.4° | 120.0° |
| O | C2 | C1 | H5 | 178.9° | 120.0° |
| H7 | C3 | C4 | H9 | 55.0° | 66.5° |
| H7 | C3 | C4 | H8 | 174.6° | 53.5° |
| H6 | C3 | C4 | H9 | 64.6° | 53.9° |
| H6 | C3 | C4 | H8 | 54.9° | 173.9° |
| H13 | C12 | H14 | H12 | 120.0° | 120.0° |
| H15 | C13 | C14 | H16 | 1.3° | 0.0° |
| H19 | C21 | C22 | H22 | 54.4° | 174.2° |
| H19 | C21 | C22 | H21 | 173.8° | 53.5° |
| H20 | C21 | C22 | H22 | 65.4° | 54.1° |
| H20 | C21 | C22 | H21 | 54.0° | 66.5° |
| H1 | C | H3 | H2 | 120.0° | 119.9° |
| H1 | C | C1 | H4 | 59.7° | 60.0° |
| H1 | C | C1 | H5 | 59.7° | 180.0° |
| H3 | C | C1 | H4 | 179.7° | 59.9° |
| H3 | C | C1 | H5 | 60.3° | 60.1° |
| H2 | C | C1 | H4 | 60.3° | 180.0° |
| H2 | C | C1 | H5 | 179.7° | 59.9° |
