75E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C2 | doub | 1.22Å | 1.24Å | |
| N4 | C15 | trip | 1.14Å | 1.14Å | |
| C15 | C13 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.41Å | 1.44Å | |
| C2 | N | sing | 1.35Å | 1.38Å | |
| C1 | C | doub | 1.36Å | 1.36Å | |
| N | C3 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C | C4 | sing | 1.41Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | |
| C12 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| N2 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | N5 | sing | 1.38Å | 1.42Å | |
| C8 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C16 | sing | 1.47Å | 1.47Å | |
| C7 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | C18 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C18 | C17 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C1 | 125.3° | 119.7° |
| O | C2 | N | 119.2° | 119.8° |
| N4 | C15 | C13 | 177.4° | 180.0° |
| C15 | C13 | C14 | 128.3° | 126.6° |
| C15 | C13 | C12 | 126.3° | 126.5° |
| C1 | C2 | N | 115.5° | 120.5° |
| C2 | C1 | C | 120.8° | 119.6° |
| C2 | C1 | H1 | 119.6° | 120.3° |
| C2 | N | C3 | 124.4° | 120.9° |
| C2 | N | H13 | 117.8° | 119.5° |
| C1 | C | C4 | 121.5° | 119.1° |
| C | C1 | H1 | 119.6° | 120.2° |
| C1 | C | H14 | 119.2° | 120.4° |
| N | C3 | C4 | 120.9° | 120.4° |
| N | C3 | H2 | 119.6° | 119.8° |
| C3 | N | H13 | 117.8° | 119.6° |
| C14 | C13 | C12 | 105.4° | 106.9° |
| C13 | C14 | N3 | 112.9° | 108.8° |
| C13 | C14 | H5 | 123.5° | 125.6° |
| C13 | C12 | N2 | 132.2° | 132.3° |
| C13 | C12 | N1 | 105.1° | 106.7° |
| C14 | N3 | N1 | 104.1° | 109.6° |
| N3 | C14 | H5 | 123.5° | 125.6° |
| C | C4 | C3 | 116.8° | 119.6° |
| C | C4 | C5 | 121.6° | 120.2° |
| C4 | C | H14 | 119.3° | 120.4° |
| C3 | C4 | C5 | 121.6° | 120.2° |
| C4 | C3 | H2 | 119.6° | 119.8° |
| N2 | C12 | N1 | 122.7° | 121.0° |
| C12 | N2 | C9 | 117.5° | 120.9° |
| C12 | N1 | N3 | 112.6° | 108.1° |
| C12 | N1 | C11 | 121.6° | 119.8° |
| N3 | N1 | C11 | 125.8° | 132.1° |
| C4 | C5 | C8 | 127.4° | 123.0° |
| C4 | C5 | C6 | 120.5° | 123.1° |
| N2 | C9 | C8 | 118.9° | 120.1° |
| N2 | C9 | C10 | 121.5° | 119.9° |
| N1 | C11 | C10 | 116.2° | 119.2° |
| N1 | C11 | N5 | 118.9° | 120.4° |
| C8 | C5 | C6 | 112.0° | 113.9° |
| C5 | C8 | C9 | 134.2° | 125.3° |
| C5 | C8 | S | 110.7° | 109.3° |
| C5 | C6 | C7 | 112.5° | 115.2° |
| C5 | C6 | H12 | 123.8° | 122.4° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | S | 115.1° | 125.4° |
| C9 | C10 | C11 | 120.5° | 119.2° |
| C9 | C10 | H4 | 119.8° | 120.3° |
| C10 | C11 | N5 | 124.9° | 120.4° |
| C11 | C10 | H4 | 119.7° | 120.5° |
| C11 | N5 | C16 | 122.7° | 120.0° |
| C11 | N5 | H7 | 106.1° | 120.0° |
| C8 | S | C7 | 91.7° | 91.3° |
| C6 | C7 | S | 113.1° | 110.3° |
| C6 | C7 | H3 | 123.4° | 124.8° |
| C7 | C6 | H12 | 123.7° | 122.4° |
| N5 | C16 | C18 | 119.2° | 117.5° |
| N5 | C16 | C17 | 118.5° | 117.5° |
| N5 | C16 | H6 | 115.9° | 115.6° |
| C16 | N5 | H7 | 106.1° | 120.0° |
| S | C7 | H3 | 123.5° | 124.8° |
| C18 | C16 | C17 | 60.3° | 60.0° |
| C16 | C18 | C17 | 59.8° | 60.0° |
| C18 | C16 | H6 | 115.7° | 117.5° |
| C16 | C18 | H8 | 120.0° | 117.5° |
| C16 | C18 | H9 | 120.0° | 117.5° |
| C16 | C17 | C18 | 59.8° | 60.0° |
| C17 | C16 | H6 | 115.8° | 117.5° |
| C16 | C17 | H10 | 120.0° | 117.5° |
| C16 | C17 | H11 | 120.0° | 117.5° |
| C17 | C18 | H8 | 120.0° | 117.5° |
| C17 | C18 | H9 | 120.0° | 117.5° |
| C18 | C17 | H10 | 120.0° | 117.4° |
| C18 | C17 | H11 | 120.0° | 117.5° |
| H8 | C18 | H9 | 109.5° | 115.5° |
| H10 | C17 | H11 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | N | 179.9° | 179.9° |
| O | C2 | C1 | C | 179.9° | 180.0° |
| O | C2 | N | C3 | 180.0° | 179.9° |
| O | C2 | C1 | H1 | 0.1° | 0.3° |
| O | C2 | N | H13 | 0.1° | 0.1° |
| N4 | C15 | C13 | C14 | 179.9° | 88.4° |
| N4 | C15 | C13 | C12 | 0.1° | 91.2° |
| C15 | C13 | C14 | C12 | 180.0° | 179.7° |
| C15 | C13 | C14 | N3 | 180.0° | 179.9° |
| C15 | C13 | C12 | N2 | 0.0° | 0.3° |
| C15 | C13 | C12 | N1 | 180.0° | 179.8° |
| C15 | C13 | C14 | H5 | 0.1° | 0.4° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C1 | C2 | N | C3 | 0.0° | 0.0° |
| C2 | C1 | C | C4 | 0.0° | 0.3° |
| C2 | C1 | C | H14 | 179.9° | 179.7° |
| C1 | C2 | N | H13 | 180.0° | 180.0° |
| N | C2 | C1 | C | 0.0° | 0.0° |
| C2 | N | C3 | H13 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 0.1° | 0.3° |
| N | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | N | C3 | H2 | 179.9° | 179.7° |
| C1 | C | C4 | H14 | 180.0° | 180.0° |
| C1 | C | C4 | C3 | 0.1° | 0.6° |
| C1 | C | C4 | C5 | 179.9° | 179.5° |
| N | C3 | C4 | C | 0.1° | 0.5° |
| N | C3 | C4 | H2 | 180.0° | 179.5° |
| N | C3 | C4 | C5 | 179.9° | 179.5° |
| C13 | C14 | N3 | H5 | 180.0° | 179.6° |
| C14 | C13 | C12 | N2 | 180.0° | 180.0° |
| C14 | C13 | C12 | N1 | 0.0° | 0.5° |
| C13 | C14 | N3 | N1 | 0.0° | 0.1° |
| C12 | C13 | C14 | N3 | 0.0° | 0.4° |
| C13 | C12 | N2 | N1 | 180.0° | 179.5° |
| C13 | C12 | N1 | N3 | 0.0° | 0.4° |
| C13 | C12 | N2 | C9 | 179.9° | 179.9° |
| C13 | C12 | N1 | C11 | 180.0° | 179.9° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C14 | N3 | N1 | C12 | 0.0° | 0.1° |
| C14 | N3 | N1 | C11 | 180.0° | 179.9° |
| C | C4 | C3 | C5 | 179.8° | 179.9° |
| C | C4 | C5 | C8 | 46.5° | 75.1° |
| C | C4 | C5 | C6 | 133.4° | 105.5° |
| C4 | C | C1 | H1 | 179.9° | 180.0° |
| C | C4 | C3 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | C8 | 133.8° | 105.0° |
| C3 | C4 | C5 | C6 | 46.3° | 74.4° |
| C3 | C4 | C | H14 | 179.9° | 179.5° |
| C4 | C3 | N | H13 | 179.9° | 179.8° |
| N2 | C12 | N1 | N3 | 180.0° | 180.0° |
| N2 | C12 | N1 | C11 | 0.0° | 0.2° |
| C12 | N2 | C9 | C8 | 179.9° | 179.7° |
| C12 | N2 | C9 | C10 | 0.1° | 0.6° |
| C12 | N1 | N3 | C11 | 180.0° | 179.7° |
| N1 | C12 | N2 | C9 | 0.1° | 0.5° |
| C12 | N1 | C11 | C10 | 0.0° | 0.0° |
| C12 | N1 | C11 | N5 | 180.0° | 180.0° |
| N3 | N1 | C11 | C10 | 180.0° | 179.7° |
| N3 | N1 | C11 | N5 | 0.0° | 0.3° |
| N1 | N3 | C14 | H5 | 180.0° | 179.7° |
| C4 | C5 | C8 | C6 | 179.9° | 179.4° |
| C4 | C5 | C8 | C9 | 0.0° | 0.4° |
| C4 | C5 | C8 | S | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C5 | C4 | C3 | H2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H12 | 0.1° | 0.2° |
| C5 | C4 | C | H14 | 0.1° | 0.5° |
| N2 | C9 | C8 | C5 | 2.7° | 0.2° |
| N2 | C9 | C8 | C10 | 179.9° | 179.7° |
| N2 | C9 | C10 | C11 | 0.0° | 0.3° |
| N2 | C9 | C8 | S | 177.2° | 179.7° |
| N2 | C9 | C10 | H4 | 180.0° | 179.8° |
| N1 | C11 | C10 | C9 | 0.0° | 0.0° |
| N1 | C11 | C10 | N5 | 179.9° | 180.0° |
| N1 | C11 | N5 | C16 | 179.9° | 175.0° |
| N1 | C11 | C10 | H4 | 180.0° | 179.9° |
| N1 | C11 | N5 | H7 | 58.3° | 5.0° |
| C5 | C8 | C9 | S | 179.9° | 179.5° |
| C5 | C8 | C9 | C10 | 177.4° | 179.4° |
| C8 | C5 | C6 | C7 | 0.0° | 0.4° |
| C5 | C8 | S | C7 | 0.0° | 0.5° |
| C8 | C5 | C6 | H12 | 180.0° | 179.6° |
| C6 | C5 | C8 | C9 | 179.9° | 179.9° |
| C6 | C5 | C8 | S | 0.0° | 0.6° |
| C5 | C6 | C7 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | S | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C9 | C8 | S | C7 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 0.1° | 0.1° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | N5 | 179.9° | 180.0° |
| C10 | C9 | C8 | S | 2.6° | 0.1° |
| C10 | C11 | N5 | C16 | 0.0° | 5.0° |
| C10 | C11 | N5 | H7 | 121.8° | 175.0° |
| C11 | N5 | C16 | H7 | 121.8° | 179.9° |
| C11 | N5 | C16 | C18 | 88.6° | 160.1° |
| C11 | N5 | C16 | C17 | 158.6° | 131.3° |
| N5 | C11 | C10 | H4 | 0.0° | 0.1° |
| C11 | N5 | C16 | H6 | 56.9° | 14.4° |
| C8 | S | C7 | C6 | 0.0° | 0.3° |
| C8 | S | C7 | H3 | 180.0° | 180.0° |
| C6 | C7 | S | H3 | 180.0° | 179.7° |
| N5 | C16 | C18 | C17 | 108.1° | 107.5° |
| N5 | C16 | C18 | H6 | 145.6° | 145.1° |
| N5 | C16 | C17 | H6 | 144.5° | 145.0° |
| N5 | C16 | C18 | H8 | 142.5° | 145.0° |
| N5 | C16 | C18 | H9 | 1.4° | 0.1° |
| N5 | C16 | C17 | H10 | 0.2° | 0.0° |
| N5 | C16 | C17 | H11 | 141.4° | 145.0° |
| S | C7 | C6 | H12 | 180.0° | 180.0° |
| C18 | C16 | C17 | H6 | 106.3° | 107.5° |
| C16 | C18 | C17 | H8 | 109.4° | 107.5° |
| C16 | C18 | C17 | H9 | 109.4° | 107.5° |
| C18 | C16 | N5 | H7 | 33.2° | 19.9° |
| C16 | C18 | H8 | H9 | 144.8° | 145.6° |
| C18 | C16 | C17 | H10 | 109.4° | 107.4° |
| C18 | C16 | C17 | H11 | 109.4° | 107.5° |
| C17 | C16 | N5 | H7 | 36.8° | 48.7° |
| C16 | C17 | H10 | H11 | 144.8° | 145.7° |
| C17 | C18 | H8 | H9 | 144.9° | 145.8° |
| C18 | C17 | H10 | H11 | 144.8° | 145.6° |
| H1 | C1 | C | H14 | 0.1° | 0.0° |
| H2 | C3 | N | H13 | 0.1° | 0.3° |
| H3 | C7 | C6 | H12 | 0.1° | 0.3° |
| H6 | C16 | N5 | H7 | 178.8° | 165.7° |
| H6 | C16 | C18 | H8 | 3.1° | 0.1° |
| H6 | C16 | C18 | H9 | 144.3° | 145.0° |
| H6 | C16 | C17 | H10 | 144.3° | 145.0° |
| H6 | C16 | C17 | H11 | 3.1° | 0.0° |
| H8 | C18 | C17 | H10 | 141.2° | 145.1° |
| H8 | C18 | C17 | H11 | 0.0° | 0.1° |
| H9 | C18 | C17 | H10 | 0.0° | 0.0° |
| H9 | C18 | C17 | H11 | 141.2° | 145.0° |
