77N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| N14 | C10 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| N22 | C10 | sing | 1.38Å | 1.40Å | |
| C10 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| N11 | C4 | doub | 1.33Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C6 | doub | 1.30Å | 1.30Å | Aromatic |
| N5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| N5 | C26 | sing | 1.46Å | 1.46Å | |
| O23 | C7 | sing | 1.36Å | 1.35Å | |
| C26 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | O30 | sing | 1.43Å | 1.44Å | |
| C31 | N19 | sing | 1.46Å | 1.46Å | |
| C31 | C33 | sing | 1.53Å | 1.53Å | |
| O24 | C13 | sing | 1.36Å | 1.37Å | |
| N19 | C9 | sing | 1.35Å | 1.36Å | |
| C7 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | O18 | doub | 1.22Å | 1.22Å | |
| C9 | C2 | sing | 1.48Å | 1.51Å | |
| C2 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| O30 | C33 | sing | 1.43Å | 1.45Å | |
| C15 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.48Å | 1.49Å | |
| C20 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C27 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | F29 | sing | 1.35Å | 1.35Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N22 | H11 | sing | 0.97Å | 1.00Å | |
| N22 | H12 | sing | 0.97Å | 1.00Å | |
| O23 | H13 | sing | 0.97Å | 0.95Å | |
| O24 | H14 | sing | 0.97Å | 0.95Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N14 | C10 | 121.2° | 121.2° |
| N14 | C16 | N11 | 122.1° | 122.5° |
| N14 | C16 | H9 | 119.0° | 118.7° |
| N14 | C10 | N22 | 120.9° | 120.8° |
| N14 | C10 | C1 | 118.6° | 118.5° |
| C16 | N11 | C4 | 120.4° | 120.6° |
| N11 | C16 | H9 | 118.9° | 118.8° |
| N22 | C10 | C1 | 120.4° | 120.8° |
| C10 | N22 | H11 | 109.5° | 120.0° |
| C10 | N22 | H12 | 109.5° | 120.0° |
| C10 | C1 | C4 | 118.5° | 118.2° |
| C10 | C1 | N3 | 134.5° | 134.7° |
| N11 | C4 | C1 | 119.2° | 119.1° |
| N11 | C4 | N5 | 135.1° | 134.9° |
| C4 | C1 | N3 | 107.0° | 107.2° |
| C1 | C4 | N5 | 105.6° | 106.0° |
| C1 | N3 | C6 | 109.7° | 109.4° |
| C4 | N5 | C6 | 107.4° | 107.4° |
| C4 | N5 | C26 | 126.4° | 126.3° |
| N3 | C6 | N5 | 110.2° | 110.0° |
| N3 | C6 | H1 | 124.9° | 125.1° |
| C6 | N5 | C26 | 126.1° | 126.3° |
| N5 | C6 | H1 | 124.9° | 125.0° |
| N5 | C26 | C32 | 109.1° | 109.5° |
| N5 | C26 | H6 | 109.6° | 109.5° |
| N5 | C26 | H7 | 109.6° | 109.5° |
| O23 | C7 | C13 | 119.9° | 120.1° |
| O23 | C7 | C2 | 120.1° | 120.0° |
| C7 | O23 | H13 | 109.5° | 114.0° |
| C26 | C32 | O30 | 109.7° | 109.5° |
| C32 | C26 | H6 | 109.5° | 109.4° |
| C32 | C26 | H7 | 109.6° | 109.5° |
| C26 | C32 | H18 | 109.4° | 109.4° |
| C26 | C32 | H19 | 109.4° | 109.5° |
| C32 | O30 | C33 | 114.2° | 114.0° |
| O30 | C32 | H18 | 109.4° | 109.4° |
| O30 | C32 | H19 | 109.4° | 109.5° |
| N19 | C31 | C33 | 109.7° | 109.5° |
| C31 | N19 | C9 | 120.2° | 120.0° |
| C31 | N19 | H10 | 119.9° | 120.0° |
| N19 | C31 | H16 | 109.4° | 109.5° |
| N19 | C31 | H17 | 109.4° | 109.5° |
| C31 | C33 | O30 | 109.7° | 109.5° |
| C33 | C31 | H16 | 109.4° | 109.4° |
| C33 | C31 | H17 | 109.4° | 109.5° |
| C31 | C33 | H20 | 109.4° | 109.4° |
| C31 | C33 | H21 | 109.4° | 109.5° |
| O24 | C13 | C7 | 119.8° | 119.9° |
| O24 | C13 | C15 | 119.9° | 119.9° |
| C13 | O24 | H14 | 109.5° | 114.0° |
| N19 | C9 | O18 | 120.1° | 119.9° |
| N19 | C9 | C2 | 120.0° | 120.1° |
| C9 | N19 | H10 | 119.9° | 119.9° |
| C13 | C7 | C2 | 120.0° | 119.9° |
| C7 | C13 | C15 | 120.3° | 120.1° |
| C7 | C2 | C9 | 120.1° | 120.1° |
| C7 | C2 | C8 | 119.7° | 119.8° |
| C13 | C15 | C12 | 120.3° | 120.2° |
| C13 | C15 | H3 | 119.8° | 119.9° |
| O18 | C9 | C2 | 119.9° | 120.0° |
| C9 | C2 | C8 | 120.2° | 120.1° |
| C2 | C8 | C12 | 119.8° | 119.9° |
| C2 | C8 | H2 | 120.1° | 120.1° |
| O30 | C33 | H20 | 109.4° | 109.5° |
| O30 | C33 | H21 | 109.4° | 109.4° |
| C15 | C12 | C8 | 120.0° | 120.1° |
| C15 | C12 | C17 | 120.0° | 120.0° |
| C12 | C15 | H3 | 119.9° | 119.9° |
| C8 | C12 | C17 | 120.0° | 120.0° |
| C12 | C8 | H2 | 120.1° | 120.1° |
| C12 | C17 | C20 | 120.1° | 120.1° |
| C12 | C17 | C21 | 120.1° | 120.1° |
| C17 | C20 | C27 | 119.9° | 119.9° |
| C20 | C17 | C21 | 119.8° | 119.8° |
| C17 | C20 | H4 | 120.0° | 120.0° |
| C20 | C27 | C25 | 120.0° | 120.1° |
| C27 | C20 | H4 | 120.0° | 120.1° |
| C20 | C27 | H15 | 120.0° | 119.9° |
| C17 | C21 | C28 | 119.9° | 119.9° |
| C17 | C21 | H5 | 120.0° | 120.0° |
| C27 | C25 | C28 | 120.2° | 120.2° |
| C27 | C25 | F29 | 119.9° | 119.9° |
| C25 | C27 | H15 | 120.0° | 120.0° |
| C21 | C28 | C25 | 120.2° | 120.1° |
| C28 | C21 | H5 | 120.1° | 120.1° |
| C21 | C28 | H8 | 119.9° | 120.0° |
| C28 | C25 | F29 | 119.9° | 119.9° |
| C25 | C28 | H8 | 119.9° | 119.9° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H11 | N22 | H12 | 109.4° | 120.0° |
| H16 | C31 | H17 | 109.5° | 109.5° |
| H18 | C32 | H19 | 109.5° | 109.5° |
| H20 | C33 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C16 | N11 | H9 | 180.0° | 179.9° |
| C16 | N14 | C10 | N22 | 179.9° | 179.9° |
| C16 | N14 | C10 | C1 | 0.1° | 0.1° |
| N14 | C16 | N11 | C4 | 1.7° | 0.1° |
| C10 | N14 | C16 | N11 | 0.2° | 0.1° |
| N14 | C10 | N22 | C1 | 179.8° | 180.0° |
| N14 | C10 | C1 | C4 | 1.1° | 0.1° |
| N14 | C10 | C1 | N3 | 179.2° | 180.0° |
| C10 | N14 | C16 | H9 | 179.8° | 180.0° |
| N14 | C10 | N22 | H11 | 0.0° | 179.9° |
| N14 | C10 | N22 | H12 | 120.0° | 0.0° |
| C16 | N11 | C4 | C1 | 2.9° | 0.1° |
| C16 | N11 | C4 | N5 | 179.4° | 180.0° |
| N22 | C10 | C1 | C4 | 178.7° | 180.0° |
| N22 | C10 | C1 | N3 | 0.6° | 0.0° |
| C10 | N22 | H11 | H12 | 120.0° | 179.9° |
| C10 | C1 | C4 | N11 | 2.6° | 0.1° |
| C10 | C1 | C4 | N3 | 178.5° | 179.9° |
| C10 | C1 | C4 | N5 | 180.0° | 180.0° |
| C10 | C1 | N3 | C6 | 179.4° | 180.0° |
| C1 | C10 | N22 | H11 | 179.8° | 0.0° |
| C1 | C10 | N22 | H12 | 59.8° | 180.0° |
| N11 | C4 | C1 | N5 | 177.5° | 180.0° |
| N11 | C4 | C1 | N3 | 178.9° | 180.0° |
| N11 | C4 | N5 | C6 | 177.9° | 180.0° |
| N11 | C4 | N5 | C26 | 0.5° | 0.1° |
| C4 | N11 | C16 | H9 | 178.3° | 180.0° |
| C4 | C1 | N3 | C6 | 1.2° | 0.0° |
| C1 | C4 | N5 | C6 | 1.1° | 0.0° |
| C1 | C4 | N5 | C26 | 177.4° | 180.0° |
| N3 | C1 | C4 | N5 | 1.4° | 0.0° |
| C1 | N3 | C6 | N5 | 0.6° | 0.0° |
| C1 | N3 | C6 | H1 | 179.4° | 180.0° |
| C4 | N5 | C6 | N3 | 0.4° | 0.0° |
| C4 | N5 | C6 | C26 | 178.5° | 179.9° |
| C4 | N5 | C26 | C32 | 125.3° | 85.1° |
| C4 | N5 | C6 | H1 | 179.6° | 180.0° |
| C4 | N5 | C26 | H6 | 114.7° | 155.0° |
| C4 | N5 | C26 | H7 | 5.4° | 35.0° |
| N3 | C6 | N5 | H1 | 180.0° | 180.0° |
| N3 | C6 | N5 | C26 | 178.1° | 180.0° |
| C6 | N5 | C26 | C32 | 52.9° | 95.0° |
| C6 | N5 | C26 | H6 | 67.1° | 24.9° |
| C6 | N5 | C26 | H7 | 172.8° | 145.0° |
| N5 | C26 | C32 | H6 | 120.0° | 120.0° |
| N5 | C26 | C32 | H7 | 120.0° | 120.1° |
| N5 | C26 | C32 | O30 | 128.6° | 180.0° |
| C26 | N5 | C6 | H1 | 1.9° | 0.1° |
| N5 | C26 | H6 | H7 | 120.1° | 120.1° |
| N5 | C26 | C32 | H18 | 111.3° | 60.0° |
| N5 | C26 | C32 | H19 | 8.6° | 59.9° |
| O23 | C7 | C13 | O24 | 0.8° | 0.3° |
| O23 | C7 | C13 | C2 | 179.1° | 179.7° |
| O23 | C7 | C13 | C15 | 179.9° | 179.8° |
| O23 | C7 | C2 | C9 | 0.8° | 0.3° |
| O23 | C7 | C2 | C8 | 179.7° | 179.7° |
| C26 | C32 | O30 | H18 | 120.1° | 120.0° |
| C26 | C32 | O30 | H19 | 120.0° | 120.0° |
| C26 | C32 | O30 | C33 | 121.5° | 180.0° |
| C32 | C26 | H6 | H7 | 120.1° | 119.9° |
| C26 | C32 | H18 | H19 | 119.9° | 120.0° |
| C32 | O30 | C33 | C31 | 27.4° | 180.0° |
| O30 | C32 | C26 | H6 | 8.6° | 60.0° |
| O30 | C32 | C26 | H7 | 111.4° | 59.9° |
| O30 | C32 | H18 | H19 | 119.9° | 120.0° |
| C32 | O30 | C33 | H20 | 92.6° | 60.0° |
| C32 | O30 | C33 | H21 | 147.4° | 60.0° |
| N19 | C31 | C33 | H16 | 120.0° | 120.0° |
| N19 | C31 | C33 | H17 | 120.0° | 120.0° |
| C31 | N19 | C9 | H10 | 180.0° | 180.0° |
| C31 | N19 | C9 | O18 | 0.3° | 0.0° |
| C31 | N19 | C9 | C2 | 179.4° | 180.0° |
| N19 | C31 | C33 | O30 | 142.9° | 65.0° |
| N19 | C31 | H16 | H17 | 119.9° | 120.1° |
| N19 | C31 | C33 | H20 | 97.1° | 55.1° |
| N19 | C31 | C33 | H21 | 22.9° | 175.0° |
| C33 | C31 | N19 | C9 | 79.2° | 180.0° |
| C31 | C33 | O30 | H20 | 120.0° | 120.0° |
| C31 | C33 | O30 | H21 | 120.0° | 120.0° |
| C33 | C31 | N19 | H10 | 100.8° | 0.1° |
| C33 | C31 | H16 | H17 | 119.9° | 120.0° |
| C31 | C33 | H20 | H21 | 119.9° | 120.0° |
| O24 | C13 | C7 | C15 | 179.2° | 180.0° |
| O24 | C13 | C7 | C2 | 179.9° | 180.0° |
| O24 | C13 | C15 | C12 | 179.2° | 180.0° |
| O24 | C13 | C15 | H3 | 0.9° | 0.0° |
| N19 | C9 | C2 | C7 | 19.5° | 180.0° |
| N19 | C9 | O18 | C2 | 179.6° | 180.0° |
| N19 | C9 | C2 | C8 | 161.6° | 0.0° |
| C9 | N19 | C31 | H16 | 160.8° | 60.1° |
| C9 | N19 | C31 | H17 | 40.9° | 60.0° |
| C13 | C7 | C2 | C9 | 179.9° | 180.0° |
| C13 | C7 | C2 | C8 | 1.2° | 0.0° |
| C7 | C13 | C15 | C12 | 0.1° | 0.1° |
| C7 | C13 | C15 | H3 | 179.9° | 179.9° |
| C13 | C7 | O23 | H13 | 180.0° | 90.0° |
| C7 | C13 | O24 | H14 | 180.0° | 90.1° |
| C2 | C7 | C13 | C15 | 0.8° | 0.0° |
| C7 | C2 | C9 | O18 | 160.2° | 0.0° |
| C7 | C2 | C9 | C8 | 178.9° | 180.0° |
| C7 | C2 | C8 | C12 | 0.7° | 0.0° |
| C7 | C2 | C8 | H2 | 179.3° | 180.0° |
| C2 | C7 | O23 | H13 | 0.9° | 90.3° |
| C13 | C15 | C12 | H3 | 180.0° | 180.0° |
| C13 | C15 | C12 | C8 | 0.6° | 0.1° |
| C13 | C15 | C12 | C17 | 179.9° | 180.0° |
| C15 | C13 | O24 | H14 | 0.8° | 90.0° |
| O18 | C9 | C2 | C8 | 18.8° | 180.0° |
| O18 | C9 | N19 | H10 | 179.7° | 180.0° |
| C9 | C2 | C8 | C12 | 179.6° | 180.0° |
| C9 | C2 | C8 | H2 | 0.4° | 0.0° |
| C2 | C9 | N19 | H10 | 0.6° | 0.0° |
| C2 | C8 | C12 | C15 | 0.2° | 0.0° |
| C2 | C8 | C12 | H2 | 180.0° | 180.0° |
| C2 | C8 | C12 | C17 | 179.7° | 180.0° |
| O30 | C33 | C31 | H16 | 22.9° | 55.0° |
| O30 | C33 | C31 | H17 | 97.0° | 175.0° |
| C33 | O30 | C32 | H18 | 1.5° | 60.0° |
| C33 | O30 | C32 | H19 | 118.4° | 60.0° |
| O30 | C33 | H20 | H21 | 119.9° | 120.0° |
| C15 | C12 | C8 | C17 | 179.4° | 179.9° |
| C15 | C12 | C17 | C20 | 37.5° | 179.7° |
| C15 | C12 | C17 | C21 | 142.1° | 0.1° |
| C15 | C12 | C8 | H2 | 179.8° | 180.0° |
| C8 | C12 | C17 | C20 | 143.1° | 0.2° |
| C8 | C12 | C17 | C21 | 37.4° | 180.0° |
| C8 | C12 | C15 | H3 | 179.4° | 179.9° |
| C12 | C17 | C20 | C21 | 179.6° | 179.8° |
| C12 | C17 | C20 | C27 | 179.9° | 179.8° |
| C12 | C17 | C21 | C28 | 179.4° | 179.8° |
| C17 | C12 | C8 | H2 | 0.3° | 0.1° |
| C17 | C12 | C15 | H3 | 0.1° | 0.0° |
| C12 | C17 | C20 | H4 | 0.1° | 0.2° |
| C12 | C17 | C21 | H5 | 0.5° | 0.2° |
| C17 | C20 | C27 | H4 | 180.0° | 180.0° |
| C17 | C20 | C27 | C25 | 0.3° | 0.0° |
| C20 | C17 | C21 | C28 | 1.0° | 0.0° |
| C20 | C17 | C21 | H5 | 179.0° | 180.0° |
| C17 | C20 | C27 | H15 | 179.7° | 180.0° |
| C27 | C20 | C17 | C21 | 0.5° | 0.0° |
| C20 | C27 | C25 | H15 | 180.0° | 180.0° |
| C20 | C27 | C25 | C28 | 0.7° | 0.0° |
| C20 | C27 | C25 | F29 | 179.8° | 180.0° |
| C17 | C21 | C28 | H5 | 180.0° | 180.0° |
| C17 | C21 | C28 | C25 | 1.4° | 0.0° |
| C21 | C17 | C20 | H4 | 179.5° | 180.0° |
| C17 | C21 | C28 | H8 | 178.6° | 180.0° |
| C27 | C25 | C28 | C21 | 1.2° | 0.0° |
| C27 | C25 | C28 | F29 | 179.1° | 180.0° |
| C25 | C27 | C20 | H4 | 179.6° | 180.0° |
| C27 | C25 | C28 | H8 | 178.8° | 180.0° |
| C21 | C28 | C25 | H8 | 180.0° | 180.0° |
| C21 | C28 | C25 | F29 | 179.7° | 180.0° |
| C25 | C28 | C21 | H5 | 178.7° | 180.0° |
| C28 | C25 | C27 | H15 | 179.3° | 180.0° |
| F29 | C25 | C28 | H8 | 0.3° | 0.0° |
| F29 | C25 | C27 | H15 | 0.2° | 0.0° |
| H4 | C20 | C27 | H15 | 0.4° | 0.0° |
| H5 | C21 | C28 | H8 | 1.3° | 0.0° |
| H6 | C26 | C32 | H18 | 128.7° | 180.0° |
| H6 | C26 | C32 | H19 | 111.4° | 60.1° |
| H7 | C26 | C32 | H18 | 8.6° | 60.0° |
| H7 | C26 | C32 | H19 | 128.5° | 180.0° |
| H10 | N19 | C31 | H16 | 19.2° | 120.0° |
| H10 | N19 | C31 | H17 | 139.1° | 120.0° |
| H16 | C31 | C33 | H20 | 142.9° | 175.1° |
| H16 | C31 | C33 | H21 | 97.1° | 65.0° |
| H17 | C31 | C33 | H20 | 23.0° | 65.0° |
| H17 | C31 | C33 | H21 | 143.0° | 55.0° |
