77E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| O3 | C12 | sing | 1.36Å | 1.38Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| N3 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C5 | sing | 1.51Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C7 | N2 | sing | 1.47Å | 1.40Å | |
| C17 | O4 | sing | 1.43Å | 1.38Å | |
| O4 | P1 | sing | 1.61Å | 1.60Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| O2 | C10 | doub | 1.21Å | 1.27Å | |
| O6 | P1 | doub | 1.48Å | 1.50Å | |
| C10 | O1 | sing | 1.34Å | 1.23Å | |
| P1 | O5 | sing | 1.61Å | 1.54Å | |
| P1 | O7 | sing | 1.61Å | 1.53Å | |
| O7 | H1 | sing | 0.97Å | 0.95Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| N2 | H20 | sing | 1.01Å | 1.00Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.6° | 119.7° |
| C14 | C13 | N3 | 118.2° | 119.6° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| O3 | C12 | C13 | 119.6° | 120.4° |
| O3 | C12 | C11 | 120.6° | 120.5° |
| C12 | O3 | H9 | 109.5° | 114.0° |
| C12 | C13 | N3 | 121.1° | 120.7° |
| C13 | C12 | C11 | 119.7° | 119.1° |
| C13 | N3 | C15 | 121.2° | 121.8° |
| C12 | C11 | C5 | 121.8° | 120.8° |
| C12 | C11 | C16 | 116.4° | 118.4° |
| N3 | C15 | C16 | 122.3° | 120.9° |
| N3 | C15 | H5 | 118.9° | 119.6° |
| C5 | C11 | C16 | 121.8° | 120.8° |
| C11 | C5 | C6 | 110.8° | 109.5° |
| C11 | C5 | H10 | 109.1° | 109.5° |
| C11 | C5 | H11 | 109.1° | 109.5° |
| C11 | C16 | C15 | 119.2° | 119.2° |
| C11 | C16 | C17 | 122.0° | 120.4° |
| C5 | C6 | C7 | 109.0° | 109.5° |
| C6 | C5 | H10 | 109.1° | 109.5° |
| C6 | C5 | H11 | 109.2° | 109.4° |
| C5 | C6 | H12 | 109.6° | 109.5° |
| C5 | C6 | H13 | 109.6° | 109.4° |
| C6 | C7 | C8 | 114.9° | 109.5° |
| C6 | C7 | N2 | 109.3° | 109.5° |
| C7 | C6 | H12 | 109.6° | 109.5° |
| C7 | C6 | H13 | 109.6° | 109.5° |
| C6 | C7 | H14 | 106.3° | 109.5° |
| C15 | C16 | C17 | 118.6° | 120.4° |
| C16 | C15 | H5 | 118.8° | 119.5° |
| C16 | C17 | O4 | 113.3° | 109.5° |
| C16 | C17 | H3 | 108.5° | 109.5° |
| C16 | C17 | H4 | 108.5° | 109.5° |
| C7 | C8 | C9 | 110.9° | 109.5° |
| C8 | C7 | N2 | 112.1° | 109.5° |
| C8 | C7 | H14 | 106.1° | 109.5° |
| C7 | C8 | H15 | 109.1° | 109.5° |
| C7 | C8 | H16 | 109.1° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | H15 | 109.1° | 109.5° |
| C9 | C8 | H16 | 109.1° | 109.4° |
| C8 | C9 | H17 | 109.0° | 109.5° |
| C8 | C9 | H18 | 109.1° | 109.4° |
| N2 | C7 | H14 | 107.8° | 109.5° |
| C7 | N2 | H20 | 109.5° | 111.0° |
| C7 | N2 | H21 | 109.4° | 111.0° |
| C17 | O4 | P1 | 116.5° | 123.0° |
| O4 | C17 | H3 | 108.5° | 109.4° |
| O4 | C17 | H4 | 108.5° | 109.5° |
| O4 | P1 | O6 | 103.5° | 109.5° |
| O4 | P1 | O5 | 110.5° | 109.5° |
| O4 | P1 | O7 | 110.9° | 109.5° |
| C9 | C10 | O2 | 118.0° | 120.0° |
| C9 | C10 | O1 | 121.1° | 120.0° |
| C10 | C9 | H17 | 109.1° | 109.5° |
| C10 | C9 | H18 | 109.0° | 109.5° |
| O2 | C10 | O1 | 121.0° | 120.0° |
| O6 | P1 | O5 | 111.0° | 109.5° |
| O6 | P1 | O7 | 111.3° | 109.4° |
| C10 | O1 | H19 | 109.5° | 117.0° |
| O5 | P1 | O7 | 109.4° | 109.5° |
| P1 | O5 | H2 | 109.5° | 114.0° |
| P1 | O7 | H1 | 109.5° | 114.0° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H20 | N2 | H21 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | O3 | 1.1° | 0.2° |
| C14 | C13 | C12 | N3 | 179.0° | 179.8° |
| C14 | C13 | C12 | C11 | 179.4° | 180.0° |
| C14 | C13 | N3 | C15 | 179.5° | 179.8° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H8 | 120.0° | 120.0° |
| C13 | C14 | H7 | H8 | 120.0° | 120.0° |
| O3 | C12 | C13 | C11 | 179.4° | 179.8° |
| O3 | C12 | C13 | N3 | 179.8° | 180.0° |
| O3 | C12 | C11 | C5 | 1.5° | 0.2° |
| O3 | C12 | C11 | C16 | 179.7° | 179.7° |
| C12 | C13 | N3 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | C5 | 178.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.5° |
| C12 | C13 | C14 | H6 | 179.0° | 90.0° |
| C12 | C13 | C14 | H7 | 61.0° | 150.0° |
| C12 | C13 | C14 | H8 | 59.1° | 30.0° |
| C13 | C12 | O3 | H9 | 180.0° | 90.1° |
| N3 | C13 | C12 | C11 | 0.4° | 0.3° |
| C13 | N3 | C15 | C16 | 0.4° | 0.1° |
| C13 | N3 | C15 | H5 | 179.6° | 180.0° |
| N3 | C13 | C14 | H6 | 0.0° | 89.7° |
| N3 | C13 | C14 | H7 | 120.0° | 30.3° |
| N3 | C13 | C14 | H8 | 120.0° | 150.3° |
| C12 | C11 | C5 | C16 | 178.1° | 179.5° |
| C12 | C11 | C5 | C6 | 56.4° | 90.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.6° |
| C12 | C11 | C16 | C17 | 176.9° | 179.7° |
| C11 | C12 | O3 | H9 | 0.6° | 89.7° |
| C12 | C11 | C5 | H10 | 63.8° | 150.0° |
| C12 | C11 | C5 | H11 | 176.6° | 30.0° |
| N3 | C15 | C16 | C11 | 0.2° | 0.4° |
| N3 | C15 | C16 | H5 | 180.0° | 179.9° |
| N3 | C15 | C16 | C17 | 177.0° | 179.9° |
| C11 | C5 | C6 | H10 | 120.2° | 120.1° |
| C11 | C5 | C6 | H11 | 120.2° | 120.0° |
| C11 | C5 | C6 | C7 | 144.1° | 180.0° |
| C5 | C11 | C16 | C15 | 178.1° | 179.9° |
| C5 | C11 | C16 | C17 | 4.9° | 0.3° |
| C11 | C5 | H10 | H11 | 119.4° | 120.0° |
| C11 | C5 | C6 | H12 | 24.1° | 59.9° |
| C11 | C5 | C6 | H13 | 96.0° | 60.0° |
| C16 | C11 | C5 | C6 | 125.5° | 90.6° |
| C11 | C16 | C15 | C17 | 177.1° | 179.7° |
| C11 | C16 | C17 | O4 | 81.6° | 179.7° |
| C11 | C16 | C17 | H3 | 157.8° | 59.7° |
| C11 | C16 | C17 | H4 | 38.9° | 60.3° |
| C11 | C16 | C15 | H5 | 179.8° | 179.7° |
| C16 | C11 | C5 | H10 | 114.3° | 29.5° |
| C16 | C11 | C5 | H11 | 5.3° | 149.4° |
| C5 | C6 | C7 | H12 | 119.9° | 120.1° |
| C5 | C6 | C7 | H13 | 119.9° | 120.0° |
| C5 | C6 | C7 | C8 | 176.4° | 175.0° |
| C5 | C6 | C7 | N2 | 56.6° | 65.0° |
| C6 | C5 | H10 | H11 | 119.4° | 119.9° |
| C5 | C6 | H12 | H13 | 120.3° | 119.9° |
| C5 | C6 | C7 | H14 | 59.5° | 55.0° |
| C6 | C7 | C8 | N2 | 125.5° | 120.0° |
| C6 | C7 | C8 | H14 | 117.1° | 120.0° |
| C6 | C7 | C8 | C9 | 158.2° | 175.0° |
| C6 | C7 | N2 | H14 | 115.1° | 120.0° |
| C7 | C6 | C5 | H10 | 95.7° | 59.9° |
| C7 | C6 | C5 | H11 | 23.9° | 60.0° |
| C7 | C6 | H12 | H13 | 120.2° | 120.0° |
| C6 | C7 | C8 | H15 | 38.0° | 65.0° |
| C6 | C7 | C8 | H16 | 81.5° | 55.0° |
| C6 | C7 | N2 | H20 | 180.0° | 60.0° |
| C6 | C7 | N2 | H21 | 60.0° | 176.0° |
| C15 | C16 | C17 | O4 | 101.3° | 0.0° |
| C15 | C16 | C17 | H3 | 19.2° | 120.0° |
| C15 | C16 | C17 | H4 | 138.1° | 120.0° |
| C16 | C17 | O4 | H3 | 120.5° | 120.0° |
| C16 | C17 | O4 | H4 | 120.6° | 120.0° |
| C16 | C17 | O4 | P1 | 179.6° | 180.0° |
| C16 | C17 | H3 | H4 | 118.3° | 120.0° |
| C17 | C16 | C15 | H5 | 3.1° | 0.0° |
| C7 | C8 | C9 | H15 | 120.2° | 120.0° |
| C7 | C8 | C9 | H16 | 120.2° | 120.0° |
| C8 | C7 | N2 | H14 | 116.4° | 120.0° |
| C7 | C8 | C9 | C10 | 81.0° | 180.0° |
| C8 | C7 | C6 | H12 | 63.6° | 65.0° |
| C8 | C7 | C6 | H13 | 56.5° | 55.0° |
| C7 | C8 | H15 | H16 | 119.3° | 120.1° |
| C7 | C8 | C9 | H17 | 158.7° | 60.0° |
| C7 | C8 | C9 | H18 | 39.3° | 60.0° |
| C8 | C7 | N2 | H20 | 51.4° | 60.0° |
| C8 | C7 | N2 | H21 | 171.5° | 64.0° |
| C9 | C8 | C7 | N2 | 32.7° | 65.0° |
| C8 | C9 | C10 | H17 | 120.3° | 120.0° |
| C8 | C9 | C10 | H18 | 120.3° | 120.0° |
| C8 | C9 | C10 | O2 | 34.1° | 0.0° |
| C8 | C9 | C10 | O1 | 144.4° | 180.0° |
| C9 | C8 | C7 | H14 | 84.7° | 55.0° |
| C9 | C8 | H15 | H16 | 119.4° | 120.0° |
| C8 | C9 | H17 | H18 | 119.2° | 120.0° |
| N2 | C7 | C6 | H12 | 63.3° | 55.0° |
| N2 | C7 | C6 | H13 | 176.5° | 175.0° |
| N2 | C7 | C8 | H15 | 87.5° | 55.0° |
| N2 | C7 | C8 | H16 | 152.9° | 175.0° |
| C7 | N2 | H20 | H21 | 120.0° | 124.0° |
| C17 | O4 | P1 | O6 | 162.0° | 55.0° |
| C17 | O4 | P1 | O5 | 79.0° | 175.0° |
| C17 | O4 | P1 | O7 | 42.5° | 65.0° |
| O4 | C17 | H3 | H4 | 118.3° | 120.0° |
| O4 | P1 | O6 | O5 | 118.6° | 120.0° |
| O4 | P1 | O6 | O7 | 119.2° | 120.0° |
| O4 | P1 | O5 | O7 | 122.4° | 120.0° |
| O4 | P1 | O7 | H1 | 114.7° | 59.9° |
| O4 | P1 | O5 | H2 | 114.3° | 180.0° |
| P1 | O4 | C17 | H3 | 59.1° | 60.0° |
| P1 | O4 | C17 | H4 | 59.8° | 60.0° |
| C9 | C10 | O2 | O1 | 178.5° | 179.9° |
| C10 | C9 | C8 | H15 | 39.2° | 60.0° |
| C10 | C9 | C8 | H16 | 158.8° | 60.0° |
| C10 | C9 | H17 | H18 | 119.2° | 120.0° |
| C9 | C10 | O1 | H19 | 178.5° | 180.0° |
| O2 | C10 | C9 | H17 | 86.1° | 120.0° |
| O2 | C10 | C9 | H18 | 154.4° | 120.0° |
| O2 | C10 | O1 | H19 | 0.0° | 0.0° |
| O6 | P1 | O5 | O7 | 123.3° | 120.0° |
| O6 | P1 | O7 | H1 | 0.0° | 179.9° |
| O6 | P1 | O5 | H2 | 0.0° | 60.0° |
| O1 | C10 | C9 | H17 | 95.3° | 60.0° |
| O1 | C10 | C9 | H18 | 24.1° | 60.1° |
| O5 | P1 | O7 | H1 | 123.1° | 60.1° |
| O7 | P1 | O5 | H2 | 123.2° | 60.0° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H10 | C5 | C6 | H12 | 144.3° | 180.0° |
| H10 | C5 | C6 | H13 | 24.2° | 60.1° |
| H11 | C5 | C6 | H12 | 96.1° | 60.1° |
| H11 | C5 | C6 | H13 | 143.8° | 180.0° |
| H12 | C6 | C7 | H14 | 179.4° | 175.0° |
| H13 | C6 | C7 | H14 | 60.5° | 65.0° |
| H14 | C7 | C8 | H15 | 155.1° | 175.0° |
| H14 | C7 | C8 | H16 | 35.5° | 64.9° |
| H14 | C7 | N2 | H20 | 65.0° | 180.0° |
| H14 | C7 | N2 | H21 | 55.1° | 56.0° |
| H15 | C8 | C9 | H17 | 81.1° | 180.0° |
| H15 | C8 | C9 | H18 | 159.5° | 60.0° |
| H16 | C8 | C9 | H17 | 38.5° | 60.0° |
| H16 | C8 | C9 | H18 | 81.0° | 180.0° |
