MKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C21 | sing | 1.53Å | 1.51Å | |
| C18 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | N25 | sing | 1.46Å | 1.44Å | |
| O27 | C15 | doub | 1.22Å | 1.22Å | |
| N25 | C15 | sing | 1.35Å | 1.37Å | |
| N25 | C13 | sing | 1.39Å | 1.39Å | |
| C15 | N24 | sing | 1.35Å | 1.37Å | |
| N22 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N22 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
| N24 | C12 | sing | 1.39Å | 1.40Å | |
| C12 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.43Å | |
| C17 | C11 | sing | 1.51Å | 1.49Å | |
| C8 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C1 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C16 | sing | 1.48Å | 1.46Å | |
| O28 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | N26 | sing | 1.35Å | 1.37Å | |
| N26 | C14 | sing | 1.39Å | 1.38Å | |
| C14 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | N23 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
| N23 | O29 | sing | 1.21Å | 1.39Å | Aromatic |
| C7 | O29 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| N24 | H20 | sing | 0.97Å | 1.00Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C21 | C18 | 109.3° | 109.5° |
| C19 | C21 | C20 | 109.0° | 109.5° |
| C19 | C21 | N25 | 109.3° | 109.4° |
| C21 | C19 | H15 | 109.5° | 109.5° |
| C21 | C19 | H16 | 109.5° | 109.5° |
| C21 | C19 | H17 | 109.4° | 109.4° |
| C18 | C21 | C20 | 109.5° | 109.5° |
| C18 | C21 | N25 | 110.3° | 109.5° |
| C21 | C18 | H12 | 109.5° | 109.5° |
| C21 | C18 | H13 | 109.5° | 109.4° |
| C21 | C18 | H14 | 109.5° | 109.4° |
| C20 | C21 | N25 | 109.4° | 109.5° |
| C21 | C20 | H8 | 109.5° | 109.5° |
| C21 | C20 | H9 | 109.5° | 109.5° |
| C21 | C20 | H10 | 109.4° | 109.5° |
| C21 | N25 | C15 | 125.0° | 125.7° |
| C21 | N25 | C13 | 122.9° | 125.8° |
| O27 | C15 | N25 | 127.3° | 125.2° |
| O27 | C15 | N24 | 127.3° | 125.2° |
| C15 | N25 | C13 | 112.1° | 108.5° |
| N25 | C15 | N24 | 105.4° | 109.7° |
| N25 | C13 | N22 | 130.8° | 132.8° |
| N25 | C13 | C12 | 104.6° | 106.6° |
| C15 | N24 | C12 | 108.9° | 108.2° |
| C15 | N24 | H20 | 125.6° | 125.9° |
| C13 | N22 | C6 | 114.1° | 121.7° |
| N22 | C13 | C12 | 124.6° | 120.5° |
| N22 | C6 | C9 | 125.2° | 121.0° |
| N22 | C6 | H3 | 117.4° | 119.4° |
| C13 | C12 | N24 | 109.1° | 106.9° |
| C13 | C12 | C5 | 120.4° | 119.5° |
| N24 | C12 | C5 | 130.6° | 133.6° |
| C12 | N24 | H20 | 125.6° | 125.9° |
| C12 | C5 | C9 | 116.3° | 118.2° |
| C12 | C5 | H2 | 121.8° | 121.0° |
| C6 | C9 | C5 | 119.5° | 119.1° |
| C6 | C9 | C8 | 121.6° | 120.5° |
| C9 | C6 | H3 | 117.4° | 119.5° |
| C5 | C9 | C8 | 118.8° | 120.5° |
| C9 | C5 | H2 | 121.9° | 120.9° |
| C9 | C8 | C11 | 124.0° | 120.0° |
| C9 | C8 | C4 | 116.0° | 120.1° |
| C17 | C11 | C8 | 120.2° | 119.9° |
| C17 | C11 | C2 | 119.9° | 119.9° |
| C11 | C17 | H5 | 109.5° | 109.5° |
| C11 | C17 | H6 | 109.4° | 109.4° |
| C11 | C17 | H7 | 109.5° | 109.5° |
| C11 | C8 | C4 | 120.0° | 119.9° |
| C8 | C11 | C2 | 119.9° | 120.2° |
| C8 | C4 | C10 | 119.2° | 119.7° |
| C8 | C4 | H1 | 120.4° | 120.2° |
| C11 | C2 | C1 | 120.7° | 120.3° |
| C11 | C2 | H18 | 119.7° | 119.9° |
| C4 | C10 | C1 | 121.9° | 119.8° |
| C4 | C10 | C16 | 117.0° | 120.1° |
| C10 | C4 | H1 | 120.4° | 120.1° |
| C2 | C1 | C10 | 118.2° | 120.1° |
| C2 | C1 | H11 | 120.9° | 119.9° |
| C1 | C2 | H18 | 119.6° | 119.9° |
| C1 | C10 | C16 | 121.0° | 120.1° |
| C10 | C1 | H11 | 120.9° | 120.0° |
| C10 | C16 | O28 | 119.1° | 120.0° |
| C10 | C16 | N26 | 114.6° | 120.0° |
| O28 | C16 | N26 | 126.3° | 120.0° |
| C16 | N26 | C14 | 115.4° | 119.9° |
| C16 | N26 | H21 | 122.3° | 120.0° |
| N26 | C14 | C3 | 124.1° | 126.9° |
| N26 | C14 | N23 | 124.1° | 126.9° |
| C14 | N26 | H21 | 122.3° | 120.0° |
| C3 | C14 | N23 | 111.7° | 106.2° |
| C14 | C3 | C7 | 103.9° | 104.0° |
| C14 | C3 | H19 | 128.1° | 128.1° |
| C14 | N23 | O29 | 105.5° | 111.5° |
| C3 | C7 | O29 | 109.4° | 106.6° |
| C3 | C7 | H4 | 125.3° | 126.7° |
| C7 | C3 | H19 | 128.1° | 128.0° |
| N23 | O29 | C7 | 109.5° | 111.7° |
| O29 | C7 | H4 | 125.3° | 126.7° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.6° |
| H15 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C21 | C18 | C20 | 119.4° | 120.0° |
| C19 | C21 | C18 | N25 | 120.1° | 120.0° |
| C19 | C21 | C20 | N25 | 119.4° | 120.0° |
| C19 | C21 | N25 | C15 | 0.6° | 120.0° |
| C19 | C21 | N25 | C13 | 179.9° | 60.1° |
| C19 | C21 | C20 | H8 | 180.0° | 60.0° |
| C19 | C21 | C20 | H9 | 60.0° | 60.0° |
| C19 | C21 | C20 | H10 | 60.0° | 180.0° |
| C19 | C21 | C18 | H12 | 180.0° | 60.0° |
| C19 | C21 | C18 | H13 | 60.0° | 60.0° |
| C19 | C21 | C18 | H14 | 60.0° | 180.0° |
| C21 | C19 | H15 | H16 | 120.0° | 120.0° |
| C21 | C19 | H15 | H17 | 120.0° | 120.0° |
| C21 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C21 | C20 | N25 | 121.0° | 120.0° |
| C18 | C21 | N25 | C15 | 120.8° | 120.0° |
| C18 | C21 | N25 | C13 | 59.7° | 59.9° |
| C18 | C21 | C20 | H8 | 60.4° | 180.0° |
| C18 | C21 | C20 | H9 | 59.6° | 60.0° |
| C18 | C21 | C20 | H10 | 179.6° | 60.0° |
| C21 | C18 | H12 | H13 | 120.0° | 120.0° |
| C21 | C18 | H12 | H14 | 120.0° | 119.9° |
| C21 | C18 | H13 | H14 | 120.0° | 119.9° |
| C18 | C21 | C19 | H15 | 180.0° | 179.9° |
| C18 | C21 | C19 | H16 | 60.0° | 60.0° |
| C18 | C21 | C19 | H17 | 60.0° | 60.0° |
| C20 | C21 | N25 | C15 | 118.7° | 0.0° |
| C20 | C21 | N25 | C13 | 60.8° | 180.0° |
| C21 | C20 | H8 | H9 | 120.0° | 120.0° |
| C21 | C20 | H8 | H10 | 120.0° | 120.0° |
| C21 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C21 | C18 | H12 | 60.6° | 60.0° |
| C20 | C21 | C18 | H13 | 179.4° | 180.0° |
| C20 | C21 | C18 | H14 | 59.3° | 60.0° |
| C20 | C21 | C19 | H15 | 60.3° | 59.9° |
| C20 | C21 | C19 | H16 | 59.7° | 180.0° |
| C20 | C21 | C19 | H17 | 179.7° | 60.0° |
| C21 | N25 | C15 | O27 | 0.4° | 0.1° |
| C21 | N25 | C15 | C13 | 179.5° | 179.9° |
| C21 | N25 | C15 | N24 | 179.7° | 180.0° |
| C21 | N25 | C13 | N22 | 0.4° | 0.7° |
| C21 | N25 | C13 | C12 | 179.9° | 180.0° |
| N25 | C21 | C20 | H8 | 60.6° | 60.0° |
| N25 | C21 | C20 | H9 | 179.4° | 180.0° |
| N25 | C21 | C20 | H10 | 59.4° | 60.1° |
| N25 | C21 | C18 | H12 | 59.9° | 180.0° |
| N25 | C21 | C18 | H13 | 60.2° | 59.9° |
| N25 | C21 | C18 | H14 | 179.8° | 60.0° |
| N25 | C21 | C19 | H15 | 59.2° | 60.1° |
| N25 | C21 | C19 | H16 | 179.2° | 60.0° |
| N25 | C21 | C19 | H17 | 60.8° | 180.0° |
| O27 | C15 | N25 | N24 | 179.9° | 179.9° |
| O27 | C15 | N25 | C13 | 179.9° | 180.0° |
| O27 | C15 | N24 | C12 | 179.8° | 180.0° |
| O27 | C15 | N24 | H20 | 0.2° | 0.0° |
| C15 | N25 | C13 | N22 | 180.0° | 179.3° |
| C15 | N25 | C13 | C12 | 0.4° | 0.1° |
| N25 | C15 | N24 | C12 | 0.1° | 0.0° |
| N25 | C15 | N24 | H20 | 179.9° | 180.0° |
| C13 | N25 | C15 | N24 | 0.2° | 0.1° |
| N25 | C13 | N22 | C12 | 179.6° | 179.3° |
| N25 | C13 | N22 | C6 | 179.8° | 179.9° |
| N25 | C13 | C12 | N24 | 0.4° | 0.0° |
| N25 | C13 | C12 | C5 | 179.6° | 180.0° |
| C15 | N24 | C12 | C13 | 0.3° | 0.0° |
| C15 | N24 | C12 | H20 | 180.0° | 180.0° |
| C15 | N24 | C12 | C5 | 179.4° | 179.9° |
| N22 | C13 | C12 | N24 | 179.9° | 179.4° |
| N22 | C13 | C12 | C5 | 0.7° | 0.5° |
| C13 | N22 | C6 | C9 | 0.3° | 0.6° |
| C13 | N22 | C6 | H3 | 179.7° | 179.5° |
| C6 | N22 | C13 | C12 | 0.2° | 0.8° |
| N22 | C6 | C9 | H3 | 180.0° | 179.9° |
| N22 | C6 | C9 | C5 | 0.2° | 0.0° |
| N22 | C6 | C9 | C8 | 177.5° | 180.0° |
| C13 | C12 | N24 | C5 | 179.0° | 179.9° |
| C13 | C12 | C5 | C9 | 0.8° | 0.0° |
| C13 | C12 | C5 | H2 | 179.2° | 179.7° |
| C13 | C12 | N24 | H20 | 179.6° | 180.0° |
| N24 | C12 | C5 | C9 | 179.7° | 179.9° |
| N24 | C12 | C5 | H2 | 0.3° | 0.4° |
| C12 | C5 | C9 | C6 | 0.4° | 0.3° |
| C12 | C5 | C9 | H2 | 180.0° | 179.7° |
| C12 | C5 | C9 | C8 | 178.1° | 179.7° |
| C5 | C12 | N24 | H20 | 0.6° | 0.1° |
| C6 | C9 | C5 | C8 | 177.7° | 179.9° |
| C6 | C9 | C8 | C11 | 100.2° | 50.0° |
| C6 | C9 | C8 | C4 | 80.9° | 130.0° |
| C6 | C9 | C5 | H2 | 179.6° | 180.0° |
| C5 | C9 | C8 | C11 | 82.1° | 130.0° |
| C5 | C9 | C8 | C4 | 96.8° | 50.0° |
| C5 | C9 | C6 | H3 | 179.8° | 180.0° |
| C9 | C8 | C11 | C17 | 0.9° | 0.0° |
| C9 | C8 | C11 | C4 | 178.8° | 180.0° |
| C9 | C8 | C11 | C2 | 179.2° | 179.4° |
| C9 | C8 | C4 | C10 | 179.2° | 180.0° |
| C9 | C8 | C4 | H1 | 0.8° | 0.3° |
| C8 | C9 | C5 | H2 | 1.9° | 0.0° |
| C8 | C9 | C6 | H3 | 2.5° | 0.1° |
| C17 | C11 | C8 | C2 | 179.9° | 179.4° |
| C17 | C11 | C8 | C4 | 179.8° | 180.0° |
| C17 | C11 | C2 | C1 | 179.8° | 179.7° |
| C11 | C17 | H5 | H6 | 120.0° | 120.0° |
| C11 | C17 | H5 | H7 | 120.0° | 120.0° |
| C11 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | C11 | C2 | H18 | 0.2° | 0.6° |
| C11 | C8 | C4 | C10 | 0.3° | 0.0° |
| C8 | C11 | C2 | C1 | 0.3° | 0.9° |
| C11 | C8 | C4 | H1 | 179.7° | 179.7° |
| C8 | C11 | C17 | H5 | 90.0° | 90.0° |
| C8 | C11 | C17 | H6 | 150.1° | 150.0° |
| C8 | C11 | C17 | H7 | 30.0° | 30.0° |
| C8 | C11 | C2 | H18 | 179.7° | 180.0° |
| C4 | C8 | C11 | C2 | 0.3° | 0.6° |
| C8 | C4 | C10 | H1 | 180.0° | 179.7° |
| C8 | C4 | C10 | C1 | 0.2° | 0.2° |
| C8 | C4 | C10 | C16 | 180.0° | 179.7° |
| C11 | C2 | C1 | H18 | 180.0° | 179.1° |
| C11 | C2 | C1 | C10 | 0.2° | 0.6° |
| C2 | C11 | C17 | H5 | 89.9° | 90.6° |
| C2 | C11 | C17 | H6 | 30.0° | 29.5° |
| C2 | C11 | C17 | H7 | 150.1° | 149.5° |
| C11 | C2 | C1 | H11 | 179.8° | 179.4° |
| C4 | C10 | C1 | C2 | 0.2° | 0.1° |
| C4 | C10 | C1 | C16 | 179.7° | 179.9° |
| C4 | C10 | C16 | O28 | 23.9° | 0.0° |
| C4 | C10 | C16 | N26 | 155.9° | 179.9° |
| C4 | C10 | C1 | H11 | 179.8° | 180.0° |
| C2 | C1 | C10 | H11 | 180.0° | 179.9° |
| C2 | C1 | C10 | C16 | 179.9° | 180.0° |
| C1 | C10 | C16 | O28 | 155.9° | 179.9° |
| C1 | C10 | C16 | N26 | 24.4° | 0.0° |
| C1 | C10 | C4 | H1 | 179.8° | 179.9° |
| C10 | C1 | C2 | H18 | 179.8° | 179.8° |
| C10 | C16 | O28 | N26 | 179.7° | 179.9° |
| C10 | C16 | N26 | C14 | 164.0° | 180.0° |
| C16 | C10 | C4 | H1 | 0.1° | 0.0° |
| C16 | C10 | C1 | H11 | 0.1° | 0.0° |
| C10 | C16 | N26 | H21 | 16.0° | 0.1° |
| O28 | C16 | N26 | C14 | 16.3° | 0.1° |
| O28 | C16 | N26 | H21 | 163.7° | 180.0° |
| C16 | N26 | C14 | H21 | 180.0° | 179.9° |
| C16 | N26 | C14 | C3 | 24.5° | 0.1° |
| C16 | N26 | C14 | N23 | 155.1° | 179.7° |
| N26 | C14 | C3 | N23 | 179.7° | 179.8° |
| N26 | C14 | C3 | C7 | 179.9° | 180.0° |
| N26 | C14 | N23 | O29 | 179.9° | 179.8° |
| N26 | C14 | C3 | H19 | 0.1° | 0.1° |
| C14 | C3 | C7 | H19 | 180.0° | 180.0° |
| C3 | C14 | N23 | O29 | 0.2° | 0.4° |
| C14 | C3 | C7 | O29 | 0.1° | 0.0° |
| C14 | C3 | C7 | H4 | 179.9° | 179.7° |
| C3 | C14 | N26 | H21 | 155.5° | 179.9° |
| N23 | C14 | C3 | C7 | 0.2° | 0.2° |
| C14 | N23 | O29 | C7 | 0.2° | 0.4° |
| N23 | C14 | C3 | H19 | 179.8° | 179.8° |
| N23 | C14 | N26 | H21 | 24.9° | 0.2° |
| C3 | C7 | O29 | N23 | 0.0° | 0.3° |
| C3 | C7 | O29 | H4 | 180.0° | 179.7° |
| N23 | O29 | C7 | H4 | 179.9° | 179.9° |
| O29 | C7 | C3 | H19 | 179.9° | 179.9° |
| H4 | C7 | C3 | H19 | 0.1° | 0.3° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C1 | C2 | H18 | 0.2° | 0.3° |
| H12 | C18 | H13 | H14 | 120.0° | 120.1° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
