78C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.19Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C2 | N1 | sing | 1.35Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.57Å | |
| C4 | C11 | sing | 1.51Å | 1.48Å | |
| C4 | N1 | sing | 1.47Å | 1.51Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | 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 |
| N1 | C5 | sing | 1.35Å | 1.40Å | |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | O3 | sing | 1.35Å | 1.37Å | |
| O3 | C6 | sing | 1.45Å | 1.41Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C6 | C10 | sing | 1.54Å | 1.52Å | |
| C7 | C8 | sing | 1.54Å | 1.55Å | |
| C8 | C9 | sing | 1.55Å | 1.54Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 138.3° | 135.5° |
| O1 | C2 | N1 | 131.9° | 135.6° |
| C3 | C2 | N1 | 89.8° | 88.9° |
| C2 | C3 | C4 | 88.6° | 89.0° |
| C2 | C3 | H31C | 114.4° | 113.3° |
| C2 | C3 | H32C | 114.4° | 113.3° |
| C2 | N1 | C4 | 95.9° | 98.2° |
| C2 | N1 | C5 | 134.7° | 130.9° |
| C3 | C4 | C11 | 115.0° | 114.1° |
| C3 | C4 | N1 | 85.7° | 83.9° |
| C4 | C3 | H31C | 114.4° | 113.3° |
| C4 | C3 | H32C | 114.4° | 113.2° |
| C3 | C4 | H4 | 110.7° | 114.1° |
| C11 | C4 | N1 | 119.5° | 113.9° |
| C4 | C11 | C12 | 119.6° | 120.0° |
| C4 | C11 | C16 | 121.2° | 120.0° |
| C11 | C4 | H4 | 111.9° | 113.2° |
| C4 | N1 | C5 | 129.4° | 130.9° |
| N1 | C4 | H4 | 111.5° | 114.5° |
| C12 | C11 | C16 | 119.1° | 119.9° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C11 | C16 | C15 | 120.4° | 120.1° |
| C11 | C16 | H16 | 119.8° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| N1 | C5 | O2 | 120.9° | 120.0° |
| N1 | C5 | O3 | 112.9° | 120.0° |
| O2 | C5 | O3 | 124.8° | 120.0° |
| C5 | O3 | C6 | 118.3° | 117.0° |
| O3 | C6 | C7 | 109.2° | 110.0° |
| O3 | C6 | C10 | 107.5° | 110.0° |
| O3 | C6 | H6 | 112.9° | 110.1° |
| C7 | C6 | C10 | 104.8° | 106.6° |
| C6 | C7 | C8 | 104.4° | 106.6° |
| C7 | C6 | H6 | 110.9° | 110.0° |
| C6 | C7 | H71C | 110.7° | 110.0° |
| C6 | C7 | H72C | 110.8° | 110.0° |
| C6 | C10 | C9 | 103.5° | 104.2° |
| C10 | C6 | H6 | 111.2° | 110.0° |
| C6 | C10 | H101 | 110.9° | 110.5° |
| C6 | C10 | H102 | 110.9° | 110.5° |
| C7 | C8 | C9 | 107.2° | 104.2° |
| C8 | C7 | H71C | 110.7° | 110.0° |
| C8 | C7 | H72C | 110.7° | 110.1° |
| C7 | C8 | H81C | 110.0° | 110.5° |
| C7 | C8 | H82C | 110.0° | 110.4° |
| C8 | C9 | C10 | 104.7° | 102.8° |
| C9 | C8 | H81C | 110.0° | 110.5° |
| C9 | C8 | H82C | 110.0° | 110.5° |
| C8 | C9 | H91C | 110.6° | 110.8° |
| C8 | C9 | H92C | 110.7° | 110.7° |
| C9 | C10 | H101 | 110.9° | 110.5° |
| C9 | C10 | H102 | 111.0° | 110.5° |
| C10 | C9 | H91C | 110.7° | 110.8° |
| C10 | C9 | H92C | 110.7° | 110.8° |
| H31C | C3 | H32C | 109.4° | 112.7° |
| H71C | C7 | H72C | 109.5° | 110.0° |
| H101 | C10 | H102 | 109.5° | 110.6° |
| H81C | C8 | H82C | 109.5° | 110.5° |
| H91C | C9 | H92C | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N1 | 179.5° | 179.7° |
| O1 | C2 | C3 | C4 | 179.6° | 179.9° |
| O1 | C2 | N1 | C4 | 179.5° | 180.0° |
| O1 | C2 | N1 | C5 | 1.0° | 0.0° |
| O1 | C2 | C3 | H31C | 63.3° | 65.1° |
| O1 | C2 | C3 | H32C | 64.1° | 65.0° |
| C2 | C3 | C4 | H31C | 116.3° | 115.0° |
| C2 | C3 | C4 | H32C | 116.3° | 115.0° |
| C2 | C3 | C4 | C11 | 121.5° | 113.7° |
| C3 | C2 | N1 | C4 | 0.9° | 0.3° |
| C3 | C2 | N1 | C5 | 179.4° | 179.7° |
| C2 | C3 | H31C | H32C | 129.9° | 130.3° |
| C2 | C3 | C4 | H4 | 110.5° | 113.9° |
| C2 | N1 | C4 | C11 | 117.3° | 114.0° |
| C2 | N1 | C4 | C5 | 178.6° | 180.0° |
| C2 | N1 | C5 | O2 | 17.8° | 180.0° |
| C2 | N1 | C5 | O3 | 175.3° | 0.0° |
| N1 | C2 | C3 | H31C | 117.2° | 115.3° |
| N1 | C2 | C3 | H32C | 115.4° | 114.7° |
| C2 | N1 | C4 | H4 | 109.6° | 113.5° |
| C3 | C4 | C11 | N1 | 99.7° | 94.1° |
| C3 | C4 | C11 | H4 | 127.4° | 132.8° |
| C3 | C4 | N1 | H4 | 110.5° | 113.8° |
| C3 | C4 | C11 | C12 | 74.4° | 100.0° |
| C3 | C4 | C11 | C16 | 105.7° | 79.7° |
| C3 | C4 | N1 | C5 | 179.5° | 179.7° |
| C4 | C3 | H31C | H32C | 129.9° | 130.2° |
| C11 | C4 | N1 | H4 | 133.1° | 132.5° |
| C4 | C11 | C12 | C16 | 180.0° | 179.7° |
| C4 | C11 | C12 | C13 | 179.7° | 180.0° |
| C4 | C11 | C16 | C15 | 179.7° | 179.8° |
| C11 | C4 | N1 | C5 | 64.1° | 66.0° |
| C11 | C4 | C3 | H31C | 122.2° | 131.3° |
| C11 | C4 | C3 | H32C | 5.2° | 1.3° |
| C4 | C11 | C12 | H12 | 0.3° | 0.0° |
| C4 | C11 | C16 | H16 | 0.3° | 0.0° |
| N1 | C4 | C11 | C12 | 25.3° | 165.9° |
| N1 | C4 | C11 | C16 | 154.7° | 14.4° |
| C4 | N1 | C5 | O2 | 160.3° | 0.0° |
| C4 | N1 | C5 | O3 | 6.6° | 180.0° |
| N1 | C4 | C3 | H31C | 117.1° | 115.3° |
| N1 | C4 | C3 | H32C | 115.5° | 114.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C16 | C15 | 0.4° | 0.5° |
| C12 | C11 | C4 | H4 | 158.2° | 32.8° |
| C12 | C11 | C16 | H16 | 179.6° | 179.7° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C16 | C15 | C14 | 0.2° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C16 | C11 | C4 | H4 | 21.8° | 147.4° |
| C16 | C11 | C12 | H12 | 179.6° | 179.7° |
| C11 | C16 | C15 | H15 | 179.8° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C14 | C13 | C12 | H12 | 179.8° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.8° | 179.8° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 180.0° | 179.8° |
| N1 | C5 | O2 | O3 | 165.2° | 180.0° |
| N1 | C5 | O3 | C6 | 178.6° | 180.0° |
| C5 | N1 | C4 | H4 | 69.0° | 66.5° |
| O2 | C5 | O3 | C6 | 12.3° | 0.0° |
| C5 | O3 | C6 | C7 | 151.1° | 150.0° |
| C5 | O3 | C6 | C10 | 95.7° | 92.8° |
| C5 | O3 | C6 | H6 | 27.2° | 28.6° |
| O3 | C6 | C7 | C10 | 114.9° | 119.3° |
| O3 | C6 | C7 | H6 | 125.0° | 121.4° |
| O3 | C6 | C10 | H6 | 124.0° | 121.5° |
| O3 | C6 | C7 | C8 | 87.1° | 119.3° |
| O3 | C6 | C10 | C9 | 76.6° | 142.9° |
| O3 | C6 | C7 | H71C | 153.7° | 121.4° |
| O3 | C6 | C7 | H72C | 32.1° | 0.0° |
| O3 | C6 | C10 | H101 | 42.5° | 24.2° |
| O3 | C6 | C10 | H102 | 164.3° | 98.5° |
| C7 | C6 | C10 | H6 | 119.9° | 119.3° |
| C6 | C7 | C8 | H71C | 119.2° | 119.3° |
| C6 | C7 | C8 | H72C | 119.2° | 119.3° |
| C6 | C7 | C8 | C9 | 5.8° | 23.6° |
| C7 | C6 | C10 | C9 | 39.5° | 23.6° |
| C6 | C7 | H71C | H72C | 122.4° | 121.4° |
| C7 | C6 | C10 | H101 | 158.6° | 95.1° |
| C7 | C6 | C10 | H102 | 79.5° | 142.3° |
| C6 | C7 | C8 | H81C | 125.4° | 142.3° |
| C6 | C7 | C8 | H82C | 113.8° | 95.1° |
| C10 | C6 | C7 | C8 | 27.8° | 0.0° |
| C6 | C10 | C9 | C8 | 35.4° | 38.0° |
| C6 | C10 | C9 | H101 | 119.1° | 118.7° |
| C6 | C10 | C9 | H102 | 119.0° | 118.6° |
| C10 | C6 | C7 | H71C | 91.4° | 119.3° |
| C10 | C6 | C7 | H72C | 147.0° | 119.3° |
| C6 | C10 | H101 | H102 | 122.7° | 122.6° |
| C6 | C10 | C9 | H91C | 154.6° | 80.4° |
| C6 | C10 | C9 | H92C | 83.8° | 156.2° |
| C7 | C8 | C9 | H81C | 119.7° | 118.7° |
| C7 | C8 | C9 | H82C | 119.6° | 118.6° |
| C7 | C8 | C9 | C10 | 18.2° | 37.9° |
| C8 | C7 | C6 | H6 | 147.9° | 119.3° |
| C8 | C7 | H71C | H72C | 122.4° | 121.4° |
| C7 | C8 | H81C | H82C | 121.0° | 122.5° |
| C7 | C8 | C9 | H91C | 137.5° | 80.4° |
| C7 | C8 | C9 | H92C | 101.0° | 156.2° |
| C8 | C9 | C10 | H91C | 119.2° | 118.4° |
| C8 | C9 | C10 | H92C | 119.2° | 118.3° |
| C9 | C8 | C7 | H71C | 113.4° | 95.7° |
| C9 | C8 | C7 | H72C | 125.0° | 142.9° |
| C8 | C9 | C10 | H101 | 154.5° | 80.7° |
| C8 | C9 | C10 | H102 | 83.6° | 156.6° |
| C9 | C8 | H81C | H82C | 121.0° | 122.7° |
| C8 | C9 | H91C | H92C | 122.2° | 123.3° |
| C9 | C10 | C6 | H6 | 159.4° | 95.7° |
| C9 | C10 | H101 | H102 | 122.8° | 122.6° |
| C10 | C9 | C8 | H81C | 101.5° | 156.7° |
| C10 | C9 | C8 | H82C | 137.8° | 80.7° |
| C10 | C9 | H91C | H92C | 122.2° | 123.3° |
| H31C | C3 | C4 | H4 | 5.8° | 1.1° |
| H32C | C3 | C4 | H4 | 133.2° | 131.1° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H6 | C6 | C7 | H71C | 28.7° | 0.0° |
| H6 | C6 | C7 | H72C | 93.0° | 121.4° |
| H6 | C6 | C10 | H101 | 81.5° | 145.7° |
| H6 | C6 | C10 | H102 | 40.3° | 23.0° |
| H71C | C7 | C8 | H81C | 6.3° | 23.1° |
| H71C | C7 | C8 | H82C | 127.0° | 145.6° |
| H72C | C7 | C8 | H81C | 115.3° | 98.4° |
| H72C | C7 | C8 | H82C | 5.4° | 24.2° |
| H101 | C10 | C9 | H91C | 86.3° | 160.9° |
| H101 | C10 | C9 | H92C | 35.3° | 37.6° |
| H102 | C10 | C9 | H91C | 35.6° | 38.2° |
| H102 | C10 | C9 | H92C | 157.2° | 85.1° |
| H81C | C8 | C9 | H91C | 17.8° | 38.3° |
| H81C | C8 | C9 | H92C | 139.3° | 85.0° |
| H82C | C8 | C9 | H91C | 102.9° | 160.9° |
| H82C | C8 | C9 | H92C | 18.6° | 37.6° |
