G95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C15 | sing | 1.51Å | 1.49Å | |
| C2 | N2 | sing | 1.47Å | 1.44Å | |
| C3 | C4 | sing | 1.47Å | 1.42Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.37Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.42Å | Aromatic |
| C14 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 106.7° | 109.5° |
| C1 | C2 | C15 | 111.1° | 109.5° |
| C1 | C2 | N2 | 111.1° | 109.4° |
| C2 | C1 | H1 | 110.4° | 109.5° |
| C2 | C1 | H1A | 111.0° | 109.4° |
| C1 | C2 | H2 | 107.7° | 109.5° |
| N1 | C1 | H1 | 110.4° | 109.5° |
| N1 | C1 | H1A | 111.0° | 109.5° |
| C1 | N1 | HN1 | 109.5° | 111.0° |
| C1 | N1 | HN1A | 109.4° | 111.0° |
| C15 | C2 | N2 | 110.7° | 109.5° |
| C2 | C15 | C16 | 118.5° | 120.0° |
| C2 | C15 | C20 | 121.6° | 120.0° |
| C15 | C2 | H2 | 108.1° | 109.4° |
| C2 | N2 | C3 | 117.3° | 120.0° |
| N2 | C2 | H2 | 108.0° | 109.5° |
| C2 | N2 | HN2 | 121.3° | 120.0° |
| C4 | C3 | O1 | 120.9° | 120.0° |
| C4 | C3 | N2 | 115.0° | 120.0° |
| C3 | C4 | C5 | 133.4° | 125.2° |
| C3 | C4 | S1 | 115.2° | 125.2° |
| O1 | C3 | N2 | 124.1° | 120.0° |
| C3 | N2 | HN2 | 121.3° | 120.0° |
| C5 | C4 | S1 | 111.4° | 109.6° |
| C4 | C5 | C6 | 111.9° | 114.8° |
| C4 | C5 | H5 | 124.1° | 122.7° |
| C4 | S1 | C7 | 93.0° | 91.2° |
| C5 | C6 | C7 | 113.3° | 114.7° |
| C6 | C5 | H5 | 124.0° | 122.6° |
| C5 | C6 | H6 | 123.4° | 122.6° |
| C10 | C9 | C8 | 120.4° | 119.3° |
| C9 | C10 | N3 | 125.8° | 121.7° |
| C10 | C9 | H9 | 119.8° | 120.4° |
| C9 | C10 | H10 | 117.1° | 119.1° |
| C9 | C8 | C7 | 122.2° | 121.2° |
| C9 | C8 | C14 | 116.1° | 117.7° |
| C8 | C9 | H9 | 119.8° | 120.4° |
| C10 | N3 | C11 | 111.8° | 122.0° |
| N3 | C10 | H10 | 117.1° | 119.1° |
| C7 | C8 | C14 | 121.7° | 121.1° |
| C8 | C7 | C6 | 130.4° | 125.1° |
| C8 | C7 | S1 | 119.2° | 125.2° |
| C8 | C14 | C13 | 136.3° | 134.4° |
| C8 | C14 | C11 | 117.8° | 119.4° |
| C6 | C7 | S1 | 110.3° | 109.7° |
| C7 | C6 | H6 | 123.3° | 122.6° |
| C13 | C12 | N4 | 107.6° | 109.9° |
| C12 | C13 | C14 | 108.2° | 106.9° |
| C13 | C12 | H12 | 126.2° | 125.0° |
| C12 | C13 | H13 | 125.9° | 126.5° |
| C12 | N4 | C11 | 109.6° | 110.0° |
| N4 | C12 | H12 | 126.2° | 125.1° |
| C12 | N4 | HN4 | 125.2° | 125.1° |
| C13 | C14 | C11 | 105.9° | 106.3° |
| C14 | C13 | H13 | 125.9° | 126.6° |
| C14 | C11 | N3 | 128.1° | 119.9° |
| C14 | C11 | N4 | 108.6° | 107.0° |
| C16 | C15 | C20 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C15 | C20 | C19 | 120.0° | 120.0° |
| C15 | C20 | H20 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.8° | 119.9° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| N3 | C11 | N4 | 123.3° | 133.1° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C11 | N4 | HN4 | 125.2° | 125.0° |
| H1 | C1 | H1A | 107.4° | 109.5° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 120.0° | 120.0° |
| C2 | C1 | N1 | H1A | 121.0° | 120.0° |
| C1 | C2 | C15 | N2 | 124.0° | 120.0° |
| C1 | C2 | C15 | H2 | 117.9° | 120.0° |
| C1 | C2 | N2 | H2 | 117.9° | 120.0° |
| C1 | C2 | N2 | C3 | 130.1° | 85.0° |
| C1 | C2 | C15 | C16 | 123.5° | 100.0° |
| C1 | C2 | C15 | C20 | 56.5° | 80.3° |
| C2 | C1 | H1 | H1A | 121.1° | 120.0° |
| C2 | C1 | N1 | HN1 | 135.0° | 180.0° |
| C2 | C1 | N1 | HN1A | 105.0° | 56.1° |
| C1 | C2 | N2 | HN2 | 49.9° | 95.1° |
| N1 | C1 | C2 | C15 | 70.3° | 175.0° |
| N1 | C1 | C2 | N2 | 165.9° | 55.0° |
| N1 | C1 | H1 | H1A | 121.1° | 120.0° |
| N1 | C1 | C2 | H2 | 47.8° | 65.0° |
| C1 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| C15 | C2 | N2 | H2 | 118.2° | 120.0° |
| C15 | C2 | N2 | C3 | 106.0° | 155.0° |
| C2 | C15 | C16 | C20 | 180.0° | 179.7° |
| C2 | C15 | C16 | C17 | 180.0° | 180.0° |
| C2 | C15 | C20 | C19 | 179.9° | 179.8° |
| C15 | C2 | C1 | H1 | 49.7° | 65.0° |
| C15 | C2 | C1 | H1A | 168.6° | 55.0° |
| C15 | C2 | N2 | HN2 | 74.0° | 25.0° |
| C2 | C15 | C16 | H16 | 0.0° | 0.0° |
| C2 | C15 | C20 | H20 | 0.1° | 0.0° |
| C2 | N2 | C3 | C4 | 165.8° | 180.0° |
| C2 | N2 | C3 | O1 | 14.4° | 0.1° |
| C2 | N2 | C3 | HN2 | 180.0° | 179.9° |
| N2 | C2 | C15 | C16 | 112.5° | 140.0° |
| N2 | C2 | C15 | C20 | 67.4° | 39.7° |
| N2 | C2 | C1 | H1 | 74.0° | 175.0° |
| N2 | C2 | C1 | H1A | 44.9° | 65.0° |
| C4 | C3 | O1 | N2 | 179.8° | 179.9° |
| C3 | C4 | C5 | S1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | S1 | C7 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C3 | N2 | HN2 | 14.2° | 0.1° |
| O1 | C3 | C4 | C5 | 179.2° | 0.0° |
| O1 | C3 | C4 | S1 | 0.9° | 179.7° |
| O1 | C3 | N2 | HN2 | 165.6° | 180.0° |
| N2 | C3 | C4 | C5 | 1.0° | 180.0° |
| N2 | C3 | C4 | S1 | 179.0° | 0.3° |
| C3 | N2 | C2 | H2 | 12.2° | 35.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | S1 | C7 | 0.0° | 0.4° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| S1 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | S1 | C7 | C8 | 179.1° | 179.9° |
| C4 | S1 | C7 | C6 | 0.2° | 0.3° |
| S1 | C4 | C5 | H5 | 179.9° | 179.8° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | S1 | 0.3° | 0.2° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C10 | N3 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.9° | 180.0° |
| C10 | C9 | C8 | C14 | 0.0° | 0.0° |
| C9 | C10 | N3 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | N3 | 0.1° | 0.0° |
| C9 | C8 | C7 | C14 | 178.9° | 179.9° |
| C9 | C8 | C7 | C6 | 11.9° | 50.0° |
| C9 | C8 | C7 | S1 | 166.8° | 130.2° |
| C9 | C8 | C14 | C13 | 180.0° | 180.0° |
| C9 | C8 | C14 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C10 | N3 | C11 | C14 | 0.4° | 0.1° |
| C10 | N3 | C11 | N4 | 179.9° | 180.0° |
| N3 | C10 | C9 | H9 | 179.9° | 179.7° |
| C8 | C7 | C6 | S1 | 178.8° | 179.8° |
| C7 | C8 | C14 | C13 | 1.1° | 0.0° |
| C7 | C8 | C14 | C11 | 179.1° | 180.0° |
| C7 | C8 | C9 | H9 | 1.1° | 0.3° |
| C8 | C7 | C6 | H6 | 0.9° | 0.0° |
| C14 | C8 | C7 | C6 | 169.2° | 130.1° |
| C14 | C8 | C7 | S1 | 12.0° | 49.7° |
| C8 | C14 | C13 | C12 | 180.0° | 180.0° |
| C8 | C14 | C13 | C11 | 179.9° | 180.0° |
| C8 | C14 | C11 | N3 | 0.4° | 0.0° |
| C8 | C14 | C11 | N4 | 179.9° | 180.0° |
| C14 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C14 | C13 | H13 | 0.0° | 0.0° |
| C7 | C6 | C5 | H5 | 179.7° | 179.9° |
| S1 | C7 | C6 | H6 | 179.7° | 179.8° |
| C13 | C12 | N4 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C11 | 0.1° | 0.0° |
| C13 | C12 | N4 | C11 | 0.1° | 0.0° |
| C13 | C12 | N4 | HN4 | 179.9° | 180.0° |
| N4 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | N4 | C11 | C14 | 0.2° | 0.0° |
| C12 | N4 | C11 | N3 | 179.8° | 180.0° |
| C12 | N4 | C11 | HN4 | 180.0° | 180.0° |
| N4 | C12 | C13 | H13 | 180.0° | 180.0° |
| C13 | C14 | C11 | N3 | 179.8° | 180.0° |
| C13 | C14 | C11 | N4 | 0.2° | 0.0° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C11 | N3 | N4 | 179.5° | 180.0° |
| C11 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C11 | N4 | HN4 | 179.8° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C20 | C19 | 0.1° | 0.5° |
| C16 | C15 | C2 | H2 | 5.6° | 20.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C15 | C2 | H2 | 174.4° | 159.7° |
| C20 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.9° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C11 | N3 | C10 | H10 | 179.8° | 180.0° |
| N3 | C11 | N4 | HN4 | 0.2° | 0.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C11 | N4 | C12 | H12 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 167.8° | 55.0° |
| H1 | C1 | N1 | HN1 | 15.0° | 60.0° |
| H1 | C1 | N1 | HN1A | 135.0° | 176.1° |
| H1A | C1 | C2 | H2 | 73.2° | 175.0° |
| H1A | C1 | N1 | HN1 | 103.9° | 60.0° |
| H1A | C1 | N1 | HN1A | 16.1° | 63.9° |
| H2 | C2 | N2 | HN2 | 167.8° | 144.9° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| H9 | C9 | C10 | H10 | 0.1° | 0.3° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| H12 | C12 | N4 | HN4 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.2° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
