53A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N3 | sing | 1.37Å | 1.40Å | |
| N1 | C6 | sing | 1.39Å | 1.40Å | |
| N1 | C1 | sing | 1.38Å | 1.32Å | |
| N3 | N4 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | sing | 1.47Å | 1.50Å | |
| C4 | S1 | sing | 1.76Å | 1.70Å | |
| C4 | N2 | doub | 1.32Å | 1.35Å | |
| C5 | C6 | doub | 1.41Å | 1.49Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C9 | doub | 1.21Å | 1.22Å | |
| N4 | C3 | sing | 1.42Å | 1.36Å | |
| O3 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C13 | sing | 1.51Å | 1.51Å | |
| C10 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| C7 | S1 | sing | 1.81Å | 1.78Å | |
| C9 | O5 | sing | 1.34Å | 1.46Å | |
| O5 | C15 | sing | 1.45Å | 1.43Å | |
| C15 | C19 | sing | 1.53Å | 1.51Å | |
| N2 | C1 | sing | 1.34Å | 1.36Å | |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | doub | 1.40Å | 1.48Å | |
| C3 | C8 | sing | 1.40Å | 1.49Å | |
| C8 | O1 | doub | 1.22Å | 1.21Å | |
| C8 | O4 | sing | 1.35Å | 1.46Å | |
| O4 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | C18 | sing | 1.53Å | 1.52Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N1 | C6 | 126.2° | 131.1° |
| N3 | N1 | C1 | 113.7° | 109.0° |
| N1 | N3 | N4 | 105.0° | 109.0° |
| N1 | N3 | HN3 | 110.9° | 111.0° |
| C6 | N1 | C1 | 120.2° | 119.8° |
| N1 | C6 | C5 | 117.2° | 118.8° |
| N1 | C6 | C12 | 123.4° | 121.5° |
| N1 | C1 | N2 | 126.3° | 121.9° |
| N1 | C1 | C3 | 104.1° | 107.5° |
| N3 | N4 | C3 | 108.4° | 107.5° |
| N4 | N3 | HN3 | 111.0° | 111.0° |
| N3 | N4 | HN4 | 109.8° | 126.2° |
| C5 | C4 | S1 | 122.8° | 120.6° |
| C5 | C4 | N2 | 118.4° | 118.9° |
| C4 | C5 | C6 | 117.5° | 118.4° |
| C4 | C5 | C11 | 123.4° | 121.7° |
| S1 | C4 | N2 | 118.8° | 120.5° |
| C4 | S1 | C7 | 111.3° | 100.0° |
| C4 | N2 | C1 | 120.3° | 122.2° |
| C6 | C5 | C11 | 119.1° | 120.0° |
| C5 | C6 | C12 | 119.4° | 119.7° |
| C5 | C11 | C16 | 119.6° | 119.4° |
| C5 | C11 | H11 | 120.2° | 120.3° |
| C6 | C12 | C17 | 119.3° | 119.7° |
| C6 | C12 | H12 | 120.3° | 120.2° |
| O2 | C9 | C7 | 120.3° | 120.0° |
| O2 | C9 | O5 | 119.7° | 120.1° |
| N4 | C3 | C1 | 108.8° | 106.9° |
| N4 | C3 | C8 | 134.0° | 126.6° |
| C3 | N4 | HN4 | 109.8° | 126.2° |
| O3 | C10 | C13 | 120.2° | 120.0° |
| O3 | C10 | C7 | 118.9° | 120.0° |
| C13 | C10 | C7 | 120.8° | 120.0° |
| C10 | C13 | H13 | 109.5° | 109.5° |
| C10 | C13 | H13A | 109.5° | 109.5° |
| C10 | C13 | H13B | 109.5° | 109.5° |
| C10 | C7 | C9 | 111.1° | 109.5° |
| C10 | C7 | S1 | 110.9° | 109.5° |
| C10 | C7 | H7 | 107.8° | 109.5° |
| C9 | C7 | S1 | 110.7° | 109.4° |
| C7 | C9 | O5 | 120.0° | 120.0° |
| C9 | C7 | H7 | 108.0° | 109.5° |
| S1 | C7 | H7 | 108.2° | 109.5° |
| C9 | O5 | C15 | 122.3° | 117.0° |
| O5 | C15 | C19 | 110.1° | 109.5° |
| O5 | C15 | H15 | 109.3° | 109.5° |
| O5 | C15 | H15A | 109.1° | 109.5° |
| C19 | C15 | H15 | 109.3° | 109.4° |
| C19 | C15 | H15A | 109.1° | 109.4° |
| C15 | C19 | H19 | 109.5° | 109.5° |
| C15 | C19 | H19A | 109.5° | 109.5° |
| C15 | C19 | H19B | 109.4° | 109.4° |
| N2 | C1 | C3 | 129.7° | 130.6° |
| C11 | C16 | C17 | 121.2° | 120.5° |
| C16 | C11 | H11 | 120.2° | 120.3° |
| C11 | C16 | H16 | 119.4° | 119.7° |
| C16 | C17 | C12 | 121.4° | 120.6° |
| C17 | C16 | H16 | 119.4° | 119.7° |
| C16 | C17 | H17 | 119.3° | 119.7° |
| C12 | C17 | H17 | 119.3° | 119.7° |
| C17 | C12 | H12 | 120.3° | 120.2° |
| C1 | C3 | C8 | 117.2° | 126.5° |
| C3 | C8 | O1 | 119.7° | 120.0° |
| C3 | C8 | O4 | 120.7° | 120.0° |
| O1 | C8 | O4 | 119.6° | 120.0° |
| C8 | O4 | C14 | 122.2° | 117.0° |
| O4 | C14 | C18 | 112.4° | 109.5° |
| O4 | C14 | H14 | 108.5° | 109.5° |
| O4 | C14 | H14A | 107.9° | 109.5° |
| C18 | C14 | H14 | 108.5° | 109.5° |
| C18 | C14 | H14A | 107.8° | 109.5° |
| C14 | C18 | H18 | 109.5° | 109.5° |
| C14 | C18 | H18A | 109.5° | 109.5° |
| C14 | C18 | H18B | 109.4° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.9° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
| H14 | C14 | H14A | 111.8° | 109.4° |
| H18 | C18 | H18A | 109.4° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N1 | C6 | C1 | 179.7° | 179.7° |
| N1 | N3 | N4 | HN3 | 120.0° | 122.5° |
| N3 | N1 | C6 | C5 | 179.7° | 180.0° |
| N3 | N1 | C6 | C12 | 0.3° | 0.0° |
| N1 | N3 | N4 | C3 | 0.3° | 0.0° |
| N3 | N1 | C1 | N2 | 179.9° | 180.0° |
| N3 | N1 | C1 | C3 | 0.3° | 0.4° |
| N1 | N3 | N4 | HN4 | 119.7° | 180.0° |
| C6 | N1 | N3 | N4 | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | C12 | 180.0° | 180.0° |
| N1 | C6 | C5 | C11 | 179.8° | 179.6° |
| C6 | N1 | C1 | N2 | 0.3° | 0.3° |
| N1 | C6 | C12 | C17 | 179.8° | 180.0° |
| C6 | N1 | C1 | C3 | 179.5° | 179.8° |
| C6 | N1 | N3 | HN3 | 59.3° | 57.4° |
| N1 | C6 | C12 | H12 | 0.2° | 0.1° |
| C1 | N1 | N3 | N4 | 0.4° | 0.3° |
| N1 | C1 | N2 | C4 | 0.5° | 0.2° |
| C1 | N1 | C6 | C5 | 0.0° | 0.3° |
| C1 | N1 | C6 | C12 | 180.0° | 179.7° |
| N1 | C1 | C3 | N4 | 0.0° | 0.4° |
| N1 | C1 | N2 | C3 | 179.7° | 179.5° |
| N1 | C1 | C3 | C8 | 179.8° | 179.8° |
| C1 | N1 | N3 | HN3 | 120.4° | 122.8° |
| N3 | N4 | C3 | HN4 | 120.0° | 180.0° |
| N3 | N4 | C3 | C1 | 0.2° | 0.3° |
| N3 | N4 | C3 | C8 | 179.5° | 180.0° |
| C5 | C4 | S1 | N2 | 179.9° | 179.6° |
| C4 | C5 | C6 | C11 | 179.6° | 179.6° |
| C4 | C5 | C6 | C12 | 179.8° | 180.0° |
| C5 | C4 | S1 | C7 | 140.0° | 180.0° |
| C5 | C4 | N2 | C1 | 0.2° | 0.5° |
| C4 | C5 | C11 | C16 | 179.8° | 180.0° |
| C4 | C5 | C11 | H11 | 0.2° | 0.0° |
| S1 | C4 | C5 | C6 | 179.8° | 180.0° |
| S1 | C4 | C5 | C11 | 0.2° | 0.4° |
| C4 | S1 | C7 | C10 | 161.1° | 65.0° |
| C4 | S1 | C7 | C9 | 37.3° | 175.0° |
| S1 | C4 | N2 | C1 | 179.9° | 179.9° |
| C4 | S1 | C7 | H7 | 80.9° | 55.0° |
| N2 | C4 | C5 | C6 | 0.1° | 0.4° |
| N2 | C4 | C5 | C11 | 179.6° | 180.0° |
| N2 | C4 | S1 | C7 | 40.2° | 0.4° |
| C4 | N2 | C1 | C3 | 179.3° | 179.3° |
| C6 | C5 | C11 | C16 | 0.2° | 0.4° |
| C5 | C6 | C12 | C17 | 0.2° | 0.0° |
| C6 | C5 | C11 | H11 | 179.8° | 179.6° |
| C5 | C6 | C12 | H12 | 179.8° | 180.0° |
| C11 | C5 | C6 | C12 | 0.2° | 0.4° |
| C5 | C11 | C16 | H11 | 180.0° | 179.9° |
| C5 | C11 | C16 | C17 | 0.1° | 0.1° |
| C5 | C11 | C16 | H16 | 179.9° | 180.0° |
| C6 | C12 | C17 | C16 | 0.2° | 0.5° |
| C6 | C12 | C17 | H12 | 180.0° | 179.9° |
| C6 | C12 | C17 | H17 | 179.8° | 179.9° |
| O2 | C9 | C7 | C10 | 123.1° | 95.0° |
| O2 | C9 | C7 | O5 | 178.9° | 180.0° |
| O2 | C9 | C7 | S1 | 113.2° | 25.0° |
| O2 | C9 | O5 | C15 | 73.0° | 0.0° |
| O2 | C9 | C7 | H7 | 5.1° | 145.0° |
| N4 | C3 | C1 | N2 | 179.8° | 179.9° |
| N4 | C3 | C1 | C8 | 179.7° | 179.8° |
| N4 | C3 | C8 | O1 | 141.6° | 180.0° |
| N4 | C3 | C8 | O4 | 37.5° | 0.1° |
| C3 | N4 | N3 | HN3 | 120.3° | 122.5° |
| O3 | C10 | C13 | C7 | 178.9° | 180.0° |
| O3 | C10 | C7 | C9 | 35.6° | 95.0° |
| O3 | C10 | C7 | S1 | 159.2° | 145.1° |
| O3 | C10 | C13 | H13 | 87.4° | 90.0° |
| O3 | C10 | C13 | H13A | 152.6° | 150.0° |
| O3 | C10 | C13 | H13B | 32.6° | 30.0° |
| O3 | C10 | C7 | H7 | 82.6° | 25.0° |
| C13 | C10 | C7 | C9 | 145.5° | 85.0° |
| C13 | C10 | C7 | S1 | 21.9° | 35.0° |
| C10 | C13 | H13 | H13A | 120.0° | 120.0° |
| C10 | C13 | H13 | H13B | 120.0° | 120.0° |
| C10 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C10 | C7 | H7 | 96.3° | 155.0° |
| C10 | C7 | C9 | S1 | 123.7° | 120.0° |
| C10 | C7 | C9 | H7 | 118.0° | 120.0° |
| C10 | C7 | S1 | H7 | 118.0° | 120.0° |
| C10 | C7 | C9 | O5 | 58.0° | 85.0° |
| C7 | C10 | C13 | H13 | 93.7° | 90.0° |
| C7 | C10 | C13 | H13A | 26.3° | 30.0° |
| C7 | C10 | C13 | H13B | 146.3° | 150.0° |
| C9 | C7 | S1 | H7 | 118.2° | 120.0° |
| C7 | C9 | O5 | C15 | 108.2° | 180.0° |
| S1 | C7 | C9 | O5 | 65.7° | 155.0° |
| C9 | O5 | C15 | C19 | 141.0° | 180.0° |
| O5 | C9 | C7 | H7 | 176.0° | 35.0° |
| C9 | O5 | C15 | H15 | 21.0° | 60.0° |
| C9 | O5 | C15 | H15A | 99.2° | 60.0° |
| O5 | C15 | C19 | H15 | 120.0° | 120.0° |
| O5 | C15 | C19 | H15A | 119.7° | 120.0° |
| O5 | C15 | H15 | H15A | 119.8° | 120.1° |
| O5 | C15 | C19 | H19 | 122.2° | 180.0° |
| O5 | C15 | C19 | H19A | 2.2° | 59.9° |
| O5 | C15 | C19 | H19B | 117.8° | 60.0° |
| C19 | C15 | H15 | H15A | 119.7° | 119.9° |
| C15 | C19 | H19 | H19A | 120.0° | 120.0° |
| C15 | C19 | H19 | H19B | 120.0° | 120.0° |
| C15 | C19 | H19A | H19B | 119.9° | 119.9° |
| N2 | C1 | C3 | C8 | 0.5° | 0.3° |
| C11 | C16 | C17 | H16 | 180.0° | 179.9° |
| C11 | C16 | C17 | C12 | 0.1° | 0.5° |
| C11 | C16 | C17 | H17 | 179.9° | 179.9° |
| C16 | C17 | C12 | H17 | 180.0° | 179.6° |
| C17 | C16 | C11 | H11 | 179.9° | 180.0° |
| C16 | C17 | C12 | H12 | 179.8° | 179.6° |
| C12 | C17 | C16 | H16 | 179.9° | 179.6° |
| C1 | C3 | C8 | O1 | 38.0° | 0.3° |
| C1 | C3 | C8 | O4 | 142.8° | 179.7° |
| C1 | C3 | N4 | HN4 | 119.8° | 179.8° |
| C3 | C8 | O1 | O4 | 179.2° | 180.0° |
| C3 | C8 | O4 | C14 | 174.5° | 180.0° |
| C8 | C3 | N4 | HN4 | 60.5° | 0.0° |
| O1 | C8 | O4 | C14 | 6.3° | 0.0° |
| C8 | O4 | C14 | C18 | 48.6° | 180.0° |
| C8 | O4 | C14 | H14 | 168.6° | 60.0° |
| C8 | O4 | C14 | H14A | 70.1° | 60.0° |
| O4 | C14 | C18 | H14 | 120.0° | 120.1° |
| O4 | C14 | C18 | H14A | 118.7° | 120.0° |
| O4 | C14 | H14 | H14A | 118.8° | 120.0° |
| O4 | C14 | C18 | H18 | 116.1° | 60.0° |
| O4 | C14 | C18 | H18A | 3.9° | 60.0° |
| O4 | C14 | C18 | H18B | 123.9° | 180.0° |
| C18 | C14 | H14 | H14A | 118.8° | 120.0° |
| C14 | C18 | H18 | H18A | 120.0° | 120.0° |
| C14 | C18 | H18 | H18B | 120.0° | 120.0° |
| C14 | C18 | H18A | H18B | 120.0° | 120.0° |
| HN3 | N3 | N4 | HN4 | 0.3° | 57.5° |
| H13 | C13 | H13A | H13B | 119.9° | 120.0° |
| H15 | C15 | C19 | H19 | 117.8° | 60.0° |
| H15 | C15 | C19 | H19A | 122.2° | 180.0° |
| H15 | C15 | C19 | H19B | 2.3° | 60.0° |
| H15A | C15 | C19 | H19 | 2.5° | 60.0° |
| H15A | C15 | C19 | H19A | 117.5° | 60.1° |
| H15A | C15 | C19 | H19B | 122.5° | 180.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H11 | C11 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C12 | H12 | 0.2° | 0.0° |
| H14 | C14 | C18 | H18 | 123.9° | 179.9° |
| H14 | C14 | C18 | H18A | 116.1° | 60.1° |
| H14 | C14 | C18 | H18B | 3.9° | 59.9° |
| H14A | C14 | C18 | H18 | 2.7° | 60.0° |
| H14A | C14 | C18 | H18A | 122.7° | 180.0° |
| H14A | C14 | C18 | H18B | 117.3° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
