C05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | doub | 1.29Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.41Å | Aromatic |
| N | N3 | sing | 1.41Å | 1.35Å | Aromatic |
| N2 | C | doub | 1.32Å | 1.29Å | Aromatic |
| N3 | C | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | C1 | sing | 1.46Å | 1.50Å | |
| C | S | sing | 1.76Å | 1.74Å | |
| C5 | C1 | sing | 1.54Å | 1.53Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C1 | C2 | sing | 1.54Å | 1.56Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| S | C6 | sing | 1.81Å | 1.81Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | N4 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| O1 | C13 | sing | 1.34Å | 1.42Å | Aromatic |
| O1 | C10 | sing | 1.34Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | N4 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | doub | 1.35Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | N2 | 110.8° | 110.3° |
| N1 | N | N3 | 104.2° | 106.8° |
| N1 | N2 | C | 103.2° | 110.5° |
| N | N3 | C | 108.4° | 105.2° |
| N | N3 | C1 | 121.8° | 127.4° |
| N2 | C | N3 | 113.3° | 107.1° |
| N2 | C | S | 123.7° | 126.4° |
| C | N3 | C1 | 129.8° | 127.4° |
| N3 | C | S | 123.0° | 126.4° |
| N3 | C1 | C5 | 114.2° | 110.0° |
| N3 | C1 | C2 | 112.1° | 110.0° |
| N3 | C1 | H | 108.2° | 110.0° |
| C | S | C6 | 101.1° | 100.0° |
| C1 | C5 | C4 | 107.3° | 104.2° |
| C5 | C1 | C2 | 106.6° | 106.6° |
| C5 | C1 | H | 107.9° | 110.1° |
| C1 | C5 | H8 | 110.0° | 110.5° |
| C1 | C5 | H7 | 110.0° | 110.5° |
| C5 | C4 | C3 | 107.3° | 102.7° |
| C5 | C4 | H5 | 110.0° | 110.8° |
| C5 | C4 | H6 | 110.0° | 110.9° |
| C4 | C5 | H8 | 110.0° | 110.5° |
| C4 | C5 | H7 | 110.0° | 110.5° |
| C1 | C2 | C3 | 107.6° | 106.6° |
| C2 | C1 | H | 107.6° | 110.0° |
| C1 | C2 | H2 | 109.9° | 110.0° |
| C1 | C2 | H1 | 109.9° | 110.1° |
| O | C7 | C6 | 123.5° | 120.0° |
| O | C7 | N4 | 122.2° | 120.0° |
| S | C6 | C7 | 112.4° | 109.5° |
| S | C6 | C8 | 111.0° | 109.5° |
| S | C6 | H9 | 106.0° | 109.5° |
| C4 | C3 | C2 | 107.2° | 104.2° |
| C4 | C3 | H4 | 110.1° | 110.5° |
| C4 | C3 | H3 | 110.1° | 110.6° |
| C3 | C4 | H5 | 110.0° | 110.7° |
| C3 | C4 | H6 | 110.0° | 110.7° |
| C6 | C7 | N4 | 114.3° | 120.0° |
| C7 | C6 | C8 | 108.7° | 109.5° |
| C7 | C6 | H9 | 109.4° | 109.5° |
| C7 | N4 | C9 | 123.3° | 120.0° |
| C7 | N4 | H13 | 118.4° | 120.0° |
| C3 | C2 | H2 | 109.9° | 110.0° |
| C3 | C2 | H1 | 109.9° | 110.0° |
| C2 | C3 | H4 | 110.0° | 110.4° |
| C2 | C3 | H3 | 110.0° | 110.5° |
| C13 | O1 | C10 | 99.0° | 109.5° |
| O1 | C13 | C12 | 113.6° | 108.4° |
| O1 | C13 | H18 | 123.2° | 125.7° |
| O1 | C10 | C9 | 121.3° | 125.8° |
| O1 | C10 | C11 | 114.8° | 108.4° |
| C8 | C6 | H9 | 109.4° | 109.4° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H11 | 109.4° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C13 | C12 | C11 | 106.4° | 106.8° |
| C13 | C12 | H17 | 126.8° | 126.6° |
| C12 | C13 | H18 | 123.2° | 125.8° |
| C10 | C9 | N4 | 110.5° | 109.5° |
| C9 | C10 | C11 | 123.9° | 125.8° |
| C10 | C9 | H15 | 109.2° | 109.5° |
| C10 | C9 | H14 | 109.2° | 109.5° |
| C9 | N4 | H13 | 118.3° | 120.0° |
| N4 | C9 | H15 | 109.2° | 109.5° |
| N4 | C9 | H14 | 109.2° | 109.5° |
| C10 | C11 | C12 | 106.2° | 106.9° |
| C10 | C11 | H16 | 126.9° | 126.6° |
| C12 | C11 | H16 | 126.9° | 126.5° |
| C11 | C12 | H17 | 126.8° | 126.6° |
| H2 | C2 | H1 | 109.5° | 110.1° |
| H4 | C3 | H3 | 109.5° | 110.4° |
| H5 | C4 | H6 | 109.5° | 110.7° |
| H8 | C5 | H7 | 109.5° | 110.5° |
| H12 | C8 | H11 | 109.5° | 109.5° |
| H12 | C8 | H10 | 109.4° | 109.4° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H15 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | N2 | C | 0.2° | 0.1° |
| N1 | N | N3 | C | 1.6° | 0.0° |
| N1 | N | N3 | C1 | 178.1° | 179.9° |
| N2 | N1 | N | N3 | 0.9° | 0.0° |
| N1 | N2 | C | N3 | 1.3° | 0.1° |
| N1 | N2 | C | S | 178.7° | 180.0° |
| N | N3 | C | N2 | 2.0° | 0.1° |
| N | N3 | C | C1 | 179.7° | 179.9° |
| N | N3 | C | S | 178.0° | 180.0° |
| N | N3 | C1 | C5 | 133.0° | 57.2° |
| N | N3 | C1 | C2 | 105.7° | 59.9° |
| N | N3 | C1 | H | 12.8° | 178.7° |
| N2 | C | N3 | S | 180.0° | 179.9° |
| N2 | C | N3 | C1 | 177.7° | 179.9° |
| N2 | C | S | C6 | 53.5° | 0.0° |
| C | N3 | C1 | C5 | 47.4° | 122.9° |
| C | N3 | C1 | C2 | 74.0° | 119.9° |
| N3 | C | S | C6 | 126.5° | 179.9° |
| C | N3 | C1 | H | 167.5° | 1.5° |
| C1 | N3 | C | S | 2.3° | 0.2° |
| N3 | C1 | C5 | C2 | 124.4° | 119.3° |
| N3 | C1 | C5 | H | 120.4° | 121.4° |
| N3 | C1 | C5 | C4 | 136.6° | 142.9° |
| N3 | C1 | C2 | H | 118.9° | 121.4° |
| N3 | C1 | C2 | C3 | 125.7° | 119.3° |
| N3 | C1 | C2 | H2 | 114.5° | 121.5° |
| N3 | C1 | C2 | H1 | 6.0° | 0.0° |
| N3 | C1 | C5 | H8 | 16.9° | 24.2° |
| N3 | C1 | C5 | H7 | 103.8° | 98.4° |
| C | S | C6 | C7 | 102.6° | 175.0° |
| C | S | C6 | C8 | 135.5° | 65.0° |
| C | S | C6 | H9 | 16.8° | 55.0° |
| C1 | C5 | C4 | H8 | 119.7° | 118.8° |
| C1 | C5 | C4 | H7 | 119.6° | 118.7° |
| C5 | C1 | C2 | H | 115.5° | 119.3° |
| C1 | C5 | C4 | C3 | 19.9° | 38.0° |
| C5 | C1 | C2 | C3 | 0.1° | 0.0° |
| C5 | C1 | C2 | H2 | 119.8° | 119.3° |
| C5 | C1 | C2 | H1 | 119.6° | 119.2° |
| C1 | C5 | C4 | H5 | 139.6° | 80.3° |
| C1 | C5 | C4 | H6 | 99.7° | 156.3° |
| C1 | C5 | H8 | H7 | 121.0° | 122.6° |
| C4 | C5 | C1 | C2 | 12.2° | 23.7° |
| C5 | C4 | C3 | H5 | 119.7° | 118.4° |
| C5 | C4 | C3 | H6 | 119.6° | 118.5° |
| C5 | C4 | C3 | C2 | 19.8° | 38.0° |
| C4 | C5 | C1 | H | 103.1° | 95.6° |
| C5 | C4 | C3 | H4 | 99.8° | 156.6° |
| C5 | C4 | C3 | H3 | 139.4° | 80.8° |
| C5 | C4 | H5 | H6 | 121.0° | 123.5° |
| C4 | C5 | H8 | H7 | 121.0° | 122.6° |
| C1 | C2 | C3 | C4 | 12.1° | 23.6° |
| C1 | C2 | C3 | H2 | 119.7° | 119.2° |
| C1 | C2 | C3 | H1 | 119.7° | 119.3° |
| C1 | C2 | H2 | H1 | 120.8° | 121.5° |
| C1 | C2 | C3 | H4 | 107.5° | 142.3° |
| C1 | C2 | C3 | H3 | 131.8° | 95.3° |
| C2 | C1 | C5 | H8 | 107.4° | 95.0° |
| C2 | C1 | C5 | H7 | 131.9° | 142.3° |
| O | C7 | C6 | S | 13.1° | 25.0° |
| O | C7 | C6 | N4 | 179.8° | 179.9° |
| O | C7 | C6 | C8 | 110.2° | 95.0° |
| O | C7 | N4 | C9 | 5.0° | 0.1° |
| O | C7 | N4 | H13 | 175.0° | 180.0° |
| O | C7 | C6 | H9 | 130.5° | 145.0° |
| S | C6 | C7 | C8 | 123.2° | 120.0° |
| S | C6 | C7 | H9 | 117.4° | 120.0° |
| S | C6 | C7 | N4 | 167.2° | 155.0° |
| S | C6 | C8 | H9 | 116.6° | 120.0° |
| S | C6 | C8 | H12 | 180.0° | 60.0° |
| S | C6 | C8 | H11 | 60.0° | 60.0° |
| S | C6 | C8 | H10 | 60.0° | 180.0° |
| C4 | C3 | C2 | H4 | 119.6° | 118.7° |
| C4 | C3 | C2 | H3 | 119.7° | 118.9° |
| C4 | C3 | C2 | H2 | 107.6° | 95.6° |
| C4 | C3 | C2 | H1 | 131.8° | 142.9° |
| C4 | C3 | H4 | H3 | 121.1° | 122.7° |
| C3 | C4 | H5 | H6 | 121.0° | 123.2° |
| C3 | C4 | C5 | H8 | 99.7° | 80.8° |
| C3 | C4 | C5 | H7 | 139.6° | 156.6° |
| C7 | C6 | C8 | H9 | 119.4° | 120.0° |
| C6 | C7 | N4 | C9 | 174.7° | 180.0° |
| C6 | C7 | N4 | H13 | 5.3° | 0.1° |
| C7 | C6 | C8 | H12 | 56.0° | 60.0° |
| C7 | C6 | C8 | H11 | 64.1° | 180.0° |
| C7 | C6 | C8 | H10 | 175.9° | 59.9° |
| N4 | C7 | C6 | C8 | 69.6° | 85.0° |
| C7 | N4 | C9 | C10 | 146.6° | 180.0° |
| C7 | N4 | C9 | H13 | 180.0° | 179.9° |
| N4 | C7 | C6 | H9 | 49.8° | 34.9° |
| C7 | N4 | C9 | H15 | 93.3° | 60.0° |
| C7 | N4 | C9 | H14 | 26.4° | 59.9° |
| C3 | C2 | C1 | H | 115.4° | 119.3° |
| C3 | C2 | H2 | H1 | 120.8° | 121.4° |
| C2 | C3 | H4 | H3 | 121.0° | 122.5° |
| C2 | C3 | C4 | H5 | 139.5° | 80.4° |
| C2 | C3 | C4 | H6 | 99.8° | 156.5° |
| O1 | C13 | C12 | H18 | 180.0° | 179.9° |
| C13 | O1 | C10 | C9 | 179.8° | 180.0° |
| C13 | O1 | C10 | C11 | 0.0° | 0.0° |
| O1 | C13 | C12 | C11 | 0.0° | 0.0° |
| O1 | C13 | C12 | H17 | 180.0° | 180.0° |
| C10 | O1 | C13 | C12 | 0.0° | 0.0° |
| O1 | C10 | C9 | C11 | 179.8° | 180.0° |
| O1 | C10 | C9 | N4 | 18.6° | 90.0° |
| O1 | C10 | C11 | C12 | 0.0° | 0.0° |
| O1 | C10 | C9 | H15 | 138.7° | 150.0° |
| O1 | C10 | C9 | H14 | 101.6° | 30.0° |
| O1 | C10 | C11 | H16 | 180.0° | 180.0° |
| C10 | O1 | C13 | H18 | 180.0° | 180.0° |
| C6 | C8 | H12 | H11 | 120.0° | 120.0° |
| C6 | C8 | H12 | H10 | 120.0° | 120.0° |
| C6 | C8 | H11 | H10 | 120.0° | 120.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C10 | C9 | N4 | H15 | 120.1° | 120.0° |
| C10 | C9 | N4 | H14 | 120.2° | 120.0° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C10 | C9 | N4 | H13 | 33.4° | 0.1° |
| C10 | C9 | H15 | H14 | 119.5° | 120.0° |
| C9 | C10 | C11 | H16 | 0.2° | 0.1° |
| N4 | C9 | C10 | C11 | 161.3° | 90.0° |
| N4 | C9 | H15 | H14 | 119.6° | 120.0° |
| C10 | C11 | C12 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | H15 | 41.1° | 30.0° |
| C11 | C10 | C9 | H14 | 78.6° | 150.0° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| H | C1 | C2 | H2 | 4.3° | 0.1° |
| H | C1 | C2 | H1 | 124.9° | 121.4° |
| H | C1 | C5 | H8 | 137.3° | 145.6° |
| H | C1 | C5 | H7 | 16.6° | 23.0° |
| H2 | C2 | C3 | H4 | 132.8° | 23.0° |
| H2 | C2 | C3 | H3 | 12.1° | 145.5° |
| H1 | C2 | C3 | H4 | 12.2° | 98.4° |
| H1 | C2 | C3 | H3 | 108.5° | 24.0° |
| H4 | C3 | C4 | H5 | 19.9° | 38.2° |
| H4 | C3 | C4 | H6 | 140.6° | 84.9° |
| H3 | C3 | C4 | H5 | 100.9° | 160.8° |
| H3 | C3 | C4 | H6 | 19.8° | 37.7° |
| H5 | C4 | C5 | H8 | 19.9° | 160.9° |
| H5 | C4 | C5 | H7 | 100.8° | 38.3° |
| H6 | C4 | C5 | H8 | 140.6° | 37.6° |
| H6 | C4 | C5 | H7 | 20.0° | 85.0° |
| H13 | N4 | C9 | H15 | 86.7° | 120.1° |
| H13 | N4 | C9 | H14 | 153.6° | 120.0° |
| H9 | C6 | C8 | H12 | 63.4° | 180.0° |
| H9 | C6 | C8 | H11 | 176.5° | 60.0° |
| H9 | C6 | C8 | H10 | 56.6° | 60.1° |
| H12 | C8 | H11 | H10 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 0.0° | 0.0° |
| H17 | C12 | C13 | H18 | 0.0° | 0.0° |
