C04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.08Å | 1.08Å | |
| N1 | C5 | sing | 1.49Å | 1.45Å | |
| N1 | C7 | sing | 1.33Å | 1.34Å | |
| S1 | C14 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C3 | sing | 1.46Å | 1.46Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C8 | doub | 1.22Å | 1.22Å | |
| C3 | C15 | sing | 1.49Å | 1.53Å | |
| C3 | C4 | doub | 1.35Å | 1.34Å | |
| O3 | N3 | sing | 1.42Å | 1.54Å | |
| O3 | C10 | sing | 1.43Å | 1.43Å | |
| C4 | N1 | sing | 1.40Å | 1.43Å | |
| N4 | C14 | doub | 1.30Å | 1.31Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | S2 | sing | 1.82Å | 1.73Å | |
| C5 | C6 | sing | 1.52Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| O5 | C11 | doub | 1.21Å | 1.27Å | |
| C6 | N2 | sing | 1.47Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | O1 | doub | 1.21Å | 1.20Å | |
| C7 | C6 | sing | 1.51Å | 1.56Å | |
| O7 | C16 | doub | 1.22Å | 1.29Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | N3 | doub | 1.30Å | 1.27Å | |
| C9 | C12 | sing | 1.48Å | 1.41Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | O4 | sing | 1.34Å | 1.29Å | |
| C12 | N4 | sing | 1.33Å | 1.40Å | Aromatic |
| C13 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | N5 | sing | 1.38Å | 1.31Å | |
| C15 | S2 | sing | 1.82Å | 1.91Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C4 | sing | 1.47Å | 1.51Å | |
| C16 | O6 | sing | 1.35Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H1A | 120.0° | 120.0° |
| C1 | C2 | C3 | 127.5° | 120.0° |
| C1 | C2 | H2 | 116.3° | 120.0° |
| H1 | C1 | H1A | 120.0° | 120.0° |
| C5 | N1 | C7 | 96.2° | 90.2° |
| C5 | N1 | C4 | 127.0° | 127.5° |
| N1 | C5 | S2 | 108.1° | 106.2° |
| N1 | C5 | C6 | 88.3° | 89.3° |
| N1 | C5 | H5 | 111.7° | 114.7° |
| C7 | N1 | C4 | 136.8° | 141.8° |
| N1 | C7 | O1 | 128.8° | 132.0° |
| N1 | C7 | C6 | 91.4° | 96.0° |
| S1 | C14 | N4 | 115.2° | 109.5° |
| C14 | S1 | C13 | 88.8° | 90.1° |
| S1 | C14 | N5 | 119.9° | 125.2° |
| C3 | C2 | H2 | 116.3° | 120.0° |
| C2 | C3 | C15 | 119.4° | 116.2° |
| C2 | C3 | C4 | 118.5° | 116.1° |
| C8 | N2 | HN2 | 119.1° | 120.0° |
| N2 | C8 | O2 | 124.5° | 120.0° |
| C8 | N2 | C6 | 121.7° | 120.0° |
| N2 | C8 | C9 | 115.0° | 120.0° |
| HN2 | N2 | C6 | 119.2° | 120.0° |
| O2 | C8 | C9 | 120.4° | 120.0° |
| C15 | C3 | C4 | 122.1° | 127.7° |
| C3 | C15 | S2 | 109.5° | 112.2° |
| C3 | C15 | H15 | 109.5° | 108.9° |
| C3 | C15 | H15A | 109.5° | 108.9° |
| C3 | C4 | N1 | 116.8° | 119.7° |
| C3 | C4 | C16 | 122.2° | 120.2° |
| N3 | O3 | C10 | 108.2° | 114.0° |
| O3 | N3 | C9 | 109.6° | 120.0° |
| O3 | C10 | C11 | 111.0° | 109.5° |
| O3 | C10 | H10 | 109.1° | 109.5° |
| O3 | C10 | H10A | 109.1° | 109.5° |
| N1 | C4 | C16 | 113.5° | 120.1° |
| C14 | N4 | C12 | 109.8° | 116.9° |
| N4 | C14 | N5 | 124.8° | 125.3° |
| HO4 | O4 | C11 | 109.5° | 117.0° |
| S2 | C5 | C6 | 128.4° | 115.5° |
| S2 | C5 | H5 | 108.0° | 113.5° |
| C5 | S2 | C15 | 86.9° | 100.8° |
| C6 | C5 | H5 | 110.4° | 115.0° |
| C5 | C6 | N2 | 109.8° | 114.4° |
| C5 | C6 | H6 | 116.0° | 114.4° |
| C5 | C6 | C7 | 84.1° | 82.5° |
| HN5 | N5 | HN5A | 109.5° | 119.9° |
| HN5 | N5 | C14 | 109.5° | 120.1° |
| HN5A | N5 | C14 | 109.5° | 120.0° |
| O5 | C11 | C10 | 116.5° | 120.0° |
| O5 | C11 | O4 | 125.2° | 119.9° |
| N2 | C6 | H6 | 116.7° | 113.3° |
| N2 | C6 | C7 | 110.3° | 114.4° |
| H6 | C6 | C7 | 115.5° | 114.4° |
| HO6 | O6 | C16 | 109.5° | 117.0° |
| O1 | C7 | C6 | 139.7° | 132.1° |
| O7 | C16 | C4 | 119.6° | 120.0° |
| O7 | C16 | O6 | 121.1° | 120.0° |
| C8 | C9 | N3 | 121.0° | 120.0° |
| C8 | C9 | C12 | 117.2° | 120.0° |
| N3 | C9 | C12 | 120.6° | 120.0° |
| C9 | C12 | N4 | 118.3° | 122.4° |
| C9 | C12 | C13 | 126.3° | 122.4° |
| C11 | C10 | H10 | 109.1° | 109.4° |
| C11 | C10 | H10A | 109.1° | 109.5° |
| C10 | C11 | O4 | 118.1° | 120.0° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| N4 | C12 | C13 | 115.4° | 115.1° |
| S1 | C13 | C12 | 110.7° | 108.3° |
| S1 | C13 | H13 | 124.6° | 125.9° |
| C12 | C13 | H13 | 124.7° | 125.8° |
| S2 | C15 | H15 | 109.4° | 108.9° |
| S2 | C15 | H15A | 109.4° | 108.9° |
| H15 | C15 | H15A | 109.5° | 108.9° |
| C4 | C16 | O6 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C15 | 0.9° | 5.3° |
| C1 | C2 | C3 | C4 | 180.0° | 174.7° |
| H1 | C1 | C2 | C3 | 0.0° | 0.0° |
| H1 | C1 | C2 | H2 | 180.0° | 180.0° |
| H1A | C1 | C2 | C3 | 180.0° | 179.7° |
| H1A | C1 | C2 | H2 | 0.0° | 0.3° |
| C5 | N1 | C7 | C4 | 178.0° | 171.1° |
| C5 | N1 | C4 | C3 | 1.6° | 18.2° |
| N1 | C5 | S2 | C6 | 102.6° | 97.2° |
| N1 | C5 | S2 | H5 | 121.0° | 126.9° |
| N1 | C5 | C6 | H5 | 112.5° | 117.1° |
| N1 | C5 | C6 | N2 | 108.1° | 103.6° |
| N1 | C5 | C6 | H6 | 116.9° | 123.3° |
| C5 | N1 | C7 | O1 | 179.3° | 168.9° |
| C5 | N1 | C7 | C6 | 1.5° | 11.2° |
| N1 | C5 | S2 | C15 | 66.9° | 51.9° |
| C5 | N1 | C4 | C16 | 148.8° | 161.8° |
| C7 | N1 | C4 | C3 | 175.9° | 150.6° |
| C7 | N1 | C5 | S2 | 131.6° | 127.5° |
| C7 | N1 | C5 | H5 | 109.7° | 106.2° |
| N1 | C7 | C6 | N2 | 107.5° | 102.4° |
| N1 | C7 | C6 | H6 | 117.5° | 124.5° |
| N1 | C7 | O1 | C6 | 176.6° | 179.9° |
| C7 | N1 | C4 | C16 | 33.7° | 29.4° |
| S1 | C14 | N4 | N5 | 177.5° | 180.0° |
| S1 | C14 | N5 | HN5 | 0.0° | 0.0° |
| S1 | C14 | N5 | HN5A | 120.0° | 180.0° |
| S1 | C14 | N4 | C12 | 1.0° | 0.0° |
| C14 | S1 | C13 | C12 | 1.7° | 0.0° |
| C14 | S1 | C13 | H13 | 178.3° | 180.0° |
| C2 | C3 | C15 | C4 | 179.1° | 180.0° |
| C2 | C3 | C4 | N1 | 180.0° | 176.2° |
| C2 | C3 | C15 | S2 | 141.8° | 157.7° |
| C2 | C3 | C15 | H15 | 21.8° | 81.7° |
| C2 | C3 | C15 | H15A | 98.2° | 36.9° |
| C2 | C3 | C4 | C16 | 32.3° | 3.8° |
| H2 | C2 | C3 | C15 | 179.1° | 174.7° |
| H2 | C2 | C3 | C4 | 0.0° | 5.3° |
| C8 | N2 | HN2 | C6 | 180.0° | 179.9° |
| N2 | C8 | O2 | C9 | 177.7° | 180.0° |
| C8 | N2 | C6 | C5 | 98.3° | 155.0° |
| C8 | N2 | C6 | H6 | 36.3° | 21.4° |
| C8 | N2 | C6 | C7 | 170.8° | 112.2° |
| N2 | C8 | C9 | N3 | 82.9° | 174.1° |
| N2 | C8 | C9 | C12 | 109.7° | 5.9° |
| HN2 | N2 | C8 | O2 | 177.4° | 174.6° |
| HN2 | N2 | C6 | C5 | 81.7° | 25.0° |
| HN2 | N2 | C6 | H6 | 143.7° | 158.6° |
| HN2 | N2 | C6 | C7 | 9.3° | 67.7° |
| HN2 | N2 | C8 | C9 | 4.7° | 5.4° |
| O2 | C8 | N2 | C6 | 2.6° | 5.4° |
| O2 | C8 | C9 | N3 | 99.2° | 5.9° |
| O2 | C8 | C9 | C12 | 68.2° | 174.1° |
| C15 | C3 | C4 | N1 | 0.9° | 3.8° |
| C3 | C15 | S2 | C5 | 65.9° | 43.7° |
| C3 | C15 | S2 | H15 | 120.0° | 120.7° |
| C3 | C15 | S2 | H15A | 120.0° | 120.7° |
| C3 | C15 | H15 | H15A | 120.0° | 118.6° |
| C15 | C3 | C4 | C16 | 148.5° | 176.3° |
| C3 | C4 | N1 | C16 | 150.4° | 180.0° |
| C3 | C4 | C16 | O7 | 116.8° | 94.9° |
| C4 | C3 | C15 | S2 | 37.3° | 22.3° |
| C4 | C3 | C15 | H15 | 157.3° | 98.4° |
| C4 | C3 | C15 | H15A | 82.7° | 143.0° |
| C3 | C4 | C16 | O6 | 69.1° | 85.0° |
| O3 | N3 | C9 | C8 | 4.1° | 5.2° |
| O3 | N3 | C9 | C12 | 171.1° | 174.8° |
| N3 | O3 | C10 | C11 | 116.6° | 180.0° |
| N3 | O3 | C10 | H10 | 3.6° | 60.0° |
| N3 | O3 | C10 | H10A | 123.1° | 60.0° |
| O3 | C10 | C11 | O5 | 145.0° | 0.0° |
| C10 | O3 | N3 | C9 | 141.3° | 180.0° |
| O3 | C10 | C11 | H10 | 120.2° | 120.0° |
| O3 | C10 | C11 | H10A | 120.2° | 120.0° |
| O3 | C10 | H10 | H10A | 119.3° | 120.0° |
| O3 | C10 | C11 | O4 | 40.0° | 180.0° |
| C4 | N1 | C5 | S2 | 46.7° | 45.6° |
| C4 | N1 | C5 | C6 | 176.7° | 162.0° |
| C4 | N1 | C5 | H5 | 72.0° | 80.7° |
| C4 | N1 | C7 | O1 | 1.3° | 20.0° |
| C4 | N1 | C7 | C6 | 176.5° | 159.9° |
| N1 | C4 | C16 | O7 | 31.8° | 85.1° |
| N1 | C4 | C16 | O6 | 142.3° | 94.9° |
| N4 | C14 | N5 | HN5 | 177.4° | 180.0° |
| N4 | C14 | N5 | HN5A | 62.6° | 0.0° |
| C14 | N4 | C12 | C9 | 178.5° | 180.0° |
| N4 | C14 | S1 | C13 | 1.6° | 0.0° |
| C14 | N4 | C12 | C13 | 0.4° | 0.0° |
| HO4 | O4 | C11 | O5 | 0.0° | 0.1° |
| HO4 | O4 | C11 | C10 | 174.5° | 180.0° |
| S2 | C5 | C6 | H5 | 135.6° | 135.2° |
| S2 | C5 | C6 | N2 | 3.8° | 4.0° |
| S2 | C5 | C6 | H6 | 131.2° | 129.1° |
| S2 | C5 | C6 | C7 | 113.2° | 117.5° |
| C5 | S2 | C15 | H15 | 174.1° | 77.0° |
| C5 | S2 | C15 | H15A | 54.1° | 164.4° |
| C5 | C6 | N2 | H6 | 134.6° | 133.6° |
| C5 | C6 | N2 | C7 | 91.0° | 92.8° |
| C5 | C6 | H6 | C7 | 96.1° | 92.8° |
| C5 | C6 | C7 | O1 | 178.8° | 169.0° |
| C6 | C5 | S2 | C15 | 169.5° | 149.1° |
| H5 | C5 | C6 | N2 | 139.4° | 139.3° |
| H5 | C5 | C6 | H6 | 4.4° | 6.2° |
| H5 | C5 | C6 | C7 | 111.2° | 107.3° |
| H5 | C5 | S2 | C15 | 54.1° | 75.1° |
| HN5 | N5 | HN5A | C14 | 120.1° | 180.0° |
| O5 | C11 | C10 | O4 | 175.0° | 179.9° |
| O5 | C11 | C10 | H10 | 94.8° | 120.1° |
| O5 | C11 | C10 | H10A | 24.8° | 120.0° |
| N2 | C6 | H6 | C7 | 132.1° | 133.6° |
| N2 | C6 | C7 | O1 | 69.8° | 77.6° |
| C6 | N2 | C8 | C9 | 175.2° | 174.6° |
| H6 | C6 | C7 | O1 | 65.2° | 55.5° |
| HO6 | O6 | C16 | O7 | 0.0° | 0.0° |
| HO6 | O6 | C16 | C4 | 173.9° | 180.0° |
| O7 | C16 | C4 | O6 | 174.1° | 180.0° |
| C8 | C9 | N3 | C12 | 167.0° | 180.0° |
| C8 | C9 | C12 | N4 | 171.0° | 5.5° |
| C8 | C9 | C12 | C13 | 7.8° | 174.5° |
| N3 | C9 | C12 | N4 | 21.6° | 174.4° |
| N3 | C9 | C12 | C13 | 159.7° | 5.5° |
| C9 | C12 | N4 | C13 | 178.9° | 179.9° |
| C9 | C12 | C13 | S1 | 177.2° | 180.0° |
| C9 | C12 | C13 | H13 | 2.8° | 0.1° |
| C11 | C10 | H10 | H10A | 119.3° | 120.0° |
| H10 | C10 | C11 | O4 | 80.2° | 60.0° |
| H10A | C10 | C11 | O4 | 160.2° | 59.9° |
| N4 | C12 | C13 | S1 | 1.6° | 0.0° |
| N4 | C12 | C13 | H13 | 178.4° | 180.0° |
| C12 | N4 | C14 | N5 | 178.5° | 179.9° |
| S1 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | S1 | C14 | N5 | 179.2° | 180.0° |
| S2 | C15 | H15 | H15A | 120.0° | 118.7° |
