KEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O22 | doub | 1.21Å | 1.24Å | |
| C1 | N23 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | C11 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C17 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.35Å | 1.37Å | Aromatic |
| C17 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.34Å | 1.38Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.36Å | Aromatic |
| N20 | C21 | sing | 1.34Å | 1.35Å | Aromatic |
| N23 | O24 | sing | 1.42Å | 1.39Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O22 | 126.6° | 120.0° |
| C2 | C1 | N23 | 111.3° | 120.0° |
| C1 | C2 | C3 | 118.4° | 117.5° |
| C1 | C2 | C4 | 123.7° | 117.6° |
| C1 | C2 | H2 | 114.7° | 115.5° |
| O22 | C1 | N23 | 121.9° | 120.0° |
| C1 | N23 | O24 | 122.5° | 120.0° |
| C1 | N23 | H23 | 118.7° | 120.0° |
| C3 | C2 | C4 | 59.9° | 60.0° |
| C2 | C3 | C4 | 60.1° | 60.0° |
| C2 | C3 | C5 | 113.1° | 117.5° |
| C3 | C2 | H2 | 114.5° | 117.4° |
| C2 | C3 | H3 | 116.2° | 117.4° |
| C2 | C4 | C3 | 60.0° | 60.0° |
| C2 | C4 | C11 | 124.7° | 117.5° |
| C4 | C2 | H2 | 114.5° | 117.5° |
| C2 | C4 | H4 | 115.0° | 117.6° |
| C4 | C3 | C5 | 121.1° | 117.5° |
| C3 | C4 | C11 | 113.5° | 117.5° |
| C4 | C3 | H3 | 116.3° | 117.5° |
| C3 | C4 | H4 | 115.1° | 117.5° |
| C3 | C5 | C6 | 118.4° | 119.9° |
| C3 | C5 | C10 | 122.4° | 119.8° |
| C5 | C3 | H3 | 117.1° | 115.6° |
| C4 | C11 | C12 | 120.7° | 120.0° |
| C4 | C11 | C16 | 120.6° | 120.0° |
| C11 | C4 | H4 | 115.8° | 115.5° |
| C6 | C5 | C10 | 119.1° | 120.3° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C5 | C10 | C9 | 120.0° | 120.1° |
| C5 | C10 | H10 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.0° | 119.9° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | C9 | 120.5° | 119.7° |
| C7 | C8 | C17 | 121.8° | 120.1° |
| C8 | C7 | H7 | 120.5° | 120.1° |
| C9 | C8 | C17 | 117.6° | 120.1° |
| C8 | C9 | C10 | 120.4° | 119.9° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C8 | C17 | O18 | 124.4° | 126.6° |
| C8 | C17 | C21 | 127.3° | 126.6° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C12 | C11 | C16 | 118.6° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.1° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.1° |
| C13 | C14 | C15 | 119.0° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.0° |
| C15 | C14 | H14 | 120.5° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.5° | 120.0° |
| O18 | C17 | C21 | 108.3° | 106.8° |
| C17 | O18 | C19 | 106.5° | 107.7° |
| C17 | C21 | N20 | 107.8° | 107.5° |
| C17 | C21 | H21 | 126.1° | 126.3° |
| O18 | C19 | N20 | 109.1° | 109.1° |
| O18 | C19 | H19 | 125.5° | 125.5° |
| C19 | N20 | C21 | 108.4° | 108.9° |
| N20 | C19 | H19 | 125.5° | 125.4° |
| N20 | C21 | H21 | 126.1° | 126.2° |
| O24 | N23 | H23 | 118.7° | 120.0° |
| N23 | O24 | H24 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O22 | N23 | 175.5° | 179.7° |
| C1 | C2 | C3 | C4 | 114.5° | 107.5° |
| C1 | C2 | C3 | H2 | 140.3° | 145.0° |
| C1 | C2 | C4 | H2 | 148.9° | 145.0° |
| C1 | C2 | C3 | C5 | 131.8° | 145.0° |
| C1 | C2 | C4 | C11 | 6.7° | 0.0° |
| C2 | C1 | N23 | O24 | 174.0° | 180.0° |
| C2 | C1 | N23 | H23 | 6.0° | 0.1° |
| C1 | C2 | C3 | H3 | 7.9° | 0.0° |
| C1 | C2 | C4 | H4 | 148.4° | 145.0° |
| O22 | C1 | C2 | C3 | 6.7° | 2.1° |
| O22 | C1 | C2 | C4 | 64.3° | 70.7° |
| O22 | C1 | N23 | O24 | 2.1° | 0.3° |
| O22 | C1 | C2 | H2 | 146.9° | 143.6° |
| O22 | C1 | N23 | H23 | 177.9° | 179.8° |
| N23 | C1 | C2 | C3 | 169.2° | 178.2° |
| N23 | C1 | C2 | C4 | 119.8° | 109.6° |
| C1 | N23 | O24 | H23 | 180.0° | 179.9° |
| N23 | C1 | C2 | H2 | 29.0° | 36.1° |
| C1 | N23 | O24 | H24 | 1.0° | 180.0° |
| C3 | C2 | C4 | H2 | 105.3° | 107.4° |
| C2 | C3 | C4 | C5 | 100.5° | 107.5° |
| C2 | C3 | C4 | H3 | 106.5° | 107.4° |
| C2 | C3 | C5 | H3 | 139.4° | 145.7° |
| C3 | C2 | C4 | C11 | 99.2° | 107.5° |
| C2 | C3 | C5 | C6 | 113.2° | 171.4° |
| C2 | C3 | C5 | C10 | 66.3° | 8.9° |
| C3 | C2 | C4 | H4 | 105.7° | 107.5° |
| C2 | C4 | C11 | H4 | 154.9° | 145.7° |
| C2 | C4 | C11 | C12 | 70.4° | 112.1° |
| C2 | C4 | C11 | C16 | 113.5° | 68.2° |
| C4 | C3 | C5 | H3 | 152.8° | 145.7° |
| C3 | C4 | C11 | H4 | 136.3° | 145.7° |
| C4 | C3 | C5 | C6 | 179.0° | 120.0° |
| C4 | C3 | C5 | C10 | 1.5° | 59.7° |
| C3 | C4 | C11 | C12 | 139.2° | 179.3° |
| C3 | C4 | C11 | C16 | 44.7° | 0.4° |
| C5 | C3 | C4 | C11 | 141.8° | 145.0° |
| C3 | C5 | C6 | C10 | 179.5° | 179.7° |
| C3 | C5 | C6 | C7 | 179.7° | 180.0° |
| C3 | C5 | C10 | C9 | 179.5° | 179.7° |
| C5 | C3 | C2 | H2 | 8.5° | 0.0° |
| C5 | C3 | C4 | H4 | 5.2° | 0.0° |
| C3 | C5 | C6 | H6 | 0.3° | 0.0° |
| C3 | C5 | C10 | H10 | 0.5° | 0.0° |
| C4 | C11 | C12 | C16 | 176.2° | 179.7° |
| C4 | C11 | C12 | C13 | 178.2° | 180.0° |
| C4 | C11 | C16 | C15 | 178.8° | 179.8° |
| C11 | C4 | C2 | H2 | 155.6° | 145.1° |
| C11 | C4 | C3 | H3 | 11.2° | 0.0° |
| C4 | C11 | C12 | H12 | 1.8° | 0.0° |
| C4 | C11 | C16 | H16 | 1.2° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C5 | C10 | C9 | 0.0° | 0.6° |
| C6 | C5 | C3 | H3 | 26.2° | 25.7° |
| C6 | C5 | C10 | H10 | 180.0° | 179.8° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.3° |
| C5 | C10 | C9 | C8 | 0.1° | 0.6° |
| C5 | C10 | C9 | H10 | 180.0° | 179.6° |
| C10 | C5 | C3 | H3 | 154.3° | 154.6° |
| C10 | C5 | C6 | H6 | 179.8° | 179.7° |
| C5 | C10 | C9 | H9 | 179.9° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | C17 | 179.5° | 179.9° |
| C7 | C8 | C9 | C17 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C17 | O18 | 163.3° | 0.0° |
| C7 | C8 | C17 | C21 | 16.4° | 179.7° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C17 | O18 | 16.5° | 180.0° |
| C9 | C8 | C17 | C21 | 163.9° | 0.3° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C17 | C8 | C9 | C10 | 179.7° | 179.7° |
| C8 | C17 | O18 | C21 | 179.7° | 179.7° |
| C8 | C17 | O18 | C19 | 179.7° | 180.0° |
| C8 | C17 | C21 | N20 | 179.6° | 179.8° |
| C17 | C8 | C7 | H7 | 0.5° | 0.0° |
| C17 | C8 | C9 | H9 | 0.3° | 0.0° |
| C8 | C17 | C21 | H21 | 0.4° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C16 | C15 | 2.6° | 0.5° |
| C12 | C11 | C4 | H4 | 84.6° | 33.6° |
| C12 | C11 | C16 | H16 | 177.4° | 179.7° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| C16 | C11 | C12 | C13 | 2.0° | 0.3° |
| C11 | C16 | C15 | C14 | 1.7° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C4 | H4 | 91.5° | 146.1° |
| C16 | C11 | C12 | H12 | 178.0° | 179.7° |
| C11 | C16 | C15 | H15 | 178.3° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C12 | C13 | C14 | H14 | 179.5° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 178.3° | 179.8° |
| C15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 179.8° |
| C17 | O18 | C19 | N20 | 0.3° | 0.1° |
| O18 | C17 | C21 | N20 | 0.7° | 0.4° |
| O18 | C17 | C21 | H21 | 179.3° | 179.7° |
| C17 | O18 | C19 | H19 | 179.7° | 179.9° |
| C21 | C17 | O18 | C19 | 0.6° | 0.2° |
| C17 | C21 | N20 | C19 | 0.5° | 0.5° |
| C17 | C21 | N20 | H21 | 180.0° | 179.8° |
| O18 | C19 | N20 | H19 | 180.0° | 179.8° |
| O18 | C19 | N20 | C21 | 0.1° | 0.3° |
| C19 | N20 | C21 | H21 | 179.5° | 179.7° |
| C21 | N20 | C19 | H19 | 179.9° | 179.8° |
| H2 | C2 | C3 | H3 | 148.2° | 145.0° |
| H2 | C2 | C4 | H4 | 0.4° | 0.1° |
| H23 | N23 | O24 | H24 | 179.0° | 0.1° |
| H3 | C3 | C4 | H4 | 147.8° | 145.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| H16 | C16 | C15 | H15 | 1.6° | 0.1° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
