A1B1Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | S | sing | 1.72Å | 1.70Å | Aromatic |
| S | N2 | sing | 1.56Å | 1.68Å | Aromatic |
| N2 | N3 | doub | 1.27Å | 1.30Å | Aromatic |
| N3 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | C6 | sing | 1.52Å | 1.51Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C11 | sing | 1.54Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 120.9° | 119.9° |
| C | C1 | C2 | 110.9° | 109.4° |
| C | C1 | C11 | 115.2° | 109.5° |
| C | C1 | H | 107.7° | 109.6° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C2 | C1 | C11 | 107.8° | 109.2° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C2 | C1 | H | 107.4° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.3° |
| C2 | C3 | H7 | 109.3° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.4° |
| C3 | C2 | H4 | 109.4° | 109.4° |
| C3 | C4 | N1 | 112.0° | 108.8° |
| C3 | C4 | H9 | 108.8° | 109.6° |
| C3 | C4 | H8 | 108.8° | 109.7° |
| C4 | C3 | H7 | 109.3° | 109.6° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | N1 | C5 | 122.1° | 120.6° |
| C4 | N1 | C11 | 117.1° | 118.7° |
| N1 | C4 | H9 | 108.8° | 109.6° |
| N1 | C4 | H8 | 108.8° | 109.6° |
| N1 | C5 | O1 | 120.6° | 120.0° |
| N1 | C5 | C6 | 118.5° | 120.0° |
| C5 | N1 | C11 | 120.7° | 120.6° |
| O1 | C5 | C6 | 120.7° | 120.0° |
| C5 | C6 | C7 | 113.6° | 110.3° |
| C5 | C6 | C10 | 115.3° | 110.3° |
| C5 | C6 | H1 | 108.6° | 110.2° |
| C6 | C7 | C8 | 106.4° | 101.9° |
| C7 | C6 | C10 | 101.9° | 105.3° |
| C7 | C6 | H1 | 108.3° | 110.3° |
| C6 | C7 | H10 | 110.2° | 110.9° |
| C6 | C7 | H11 | 110.2° | 111.0° |
| C7 | C8 | C9 | 101.8° | 104.8° |
| C8 | C7 | H10 | 110.2° | 110.9° |
| C8 | C7 | H11 | 110.2° | 111.0° |
| C7 | C8 | H12 | 111.3° | 110.4° |
| C7 | C8 | H13 | 111.4° | 110.3° |
| C8 | C9 | S | 139.3° | 143.7° |
| C8 | C9 | C10 | 112.1° | 111.2° |
| C9 | C8 | H12 | 111.4° | 110.4° |
| C9 | C8 | H13 | 111.3° | 110.4° |
| C9 | S | N2 | 92.0° | 95.7° |
| S | C9 | C10 | 108.6° | 105.1° |
| S | N2 | N3 | 111.7° | 109.2° |
| N2 | N3 | C10 | 113.9° | 118.7° |
| N3 | C10 | C9 | 113.7° | 111.3° |
| N3 | C10 | C6 | 135.1° | 139.4° |
| C9 | C10 | C6 | 110.7° | 109.3° |
| C10 | C6 | H1 | 108.8° | 110.3° |
| N1 | C11 | C1 | 110.6° | 108.5° |
| N1 | C11 | H15 | 109.2° | 109.5° |
| N1 | C11 | H14 | 109.2° | 109.6° |
| C1 | C11 | H15 | 109.2° | 109.6° |
| C1 | C11 | H14 | 109.2° | 109.9° |
| C11 | C1 | H | 107.5° | 109.7° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 110.8° |
| H12 | C8 | H13 | 109.5° | 110.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H15 | C11 | H14 | 109.5° | 109.6° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 174.0° | 179.9° |
| N | C | C1 | C2 | 97.9° | 60.0° |
| N | C | C1 | C11 | 139.3° | 179.7° |
| N | C | C1 | H | 19.4° | 60.0° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | C1 | C2 | 76.5° | 120.0° |
| O | C | C1 | C11 | 46.3° | 0.4° |
| O | C | C1 | H | 166.2° | 119.9° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.1° |
| C | C1 | C2 | C11 | 127.0° | 119.8° |
| C | C1 | C2 | H | 117.4° | 120.1° |
| C | C1 | C2 | C3 | 170.5° | 178.7° |
| C | C1 | C11 | N1 | 179.0° | 174.7° |
| C | C1 | C11 | H | 120.0° | 120.2° |
| C | C1 | C2 | H5 | 50.4° | 61.3° |
| C | C1 | C2 | H4 | 69.5° | 58.7° |
| C | C1 | C11 | H15 | 58.8° | 65.7° |
| C | C1 | C11 | H14 | 60.8° | 54.9° |
| C1 | C | N | H2 | 174.3° | 0.1° |
| C1 | C | N | H3 | 5.7° | 180.0° |
| C1 | C2 | C3 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 59.8° | 61.3° |
| C2 | C1 | C11 | N1 | 56.6° | 54.9° |
| C2 | C1 | C11 | H | 115.6° | 120.0° |
| C1 | C2 | C3 | H7 | 60.3° | 178.6° |
| C1 | C2 | C3 | H6 | 179.9° | 58.7° |
| C1 | C2 | H5 | H4 | 119.8° | 120.0° |
| C2 | C1 | C11 | H15 | 176.8° | 174.5° |
| C2 | C1 | C11 | H14 | 63.6° | 65.0° |
| C2 | C3 | C4 | H7 | 120.1° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 50.7° | 54.6° |
| C3 | C2 | C1 | C11 | 62.6° | 61.5° |
| C2 | C3 | C4 | H9 | 171.1° | 65.2° |
| C2 | C3 | C4 | H8 | 69.6° | 174.5° |
| C2 | C3 | H7 | H6 | 119.7° | 120.0° |
| C3 | C2 | H5 | H4 | 119.8° | 119.9° |
| C3 | C2 | C1 | H | 53.1° | 58.6° |
| C3 | C4 | N1 | H9 | 120.4° | 119.8° |
| C3 | C4 | N1 | H8 | 120.4° | 119.9° |
| C3 | C4 | N1 | C5 | 136.6° | 126.5° |
| C3 | C4 | N1 | C11 | 48.0° | 53.9° |
| C3 | C4 | H9 | H8 | 118.8° | 120.4° |
| C4 | C3 | H7 | H6 | 119.7° | 120.1° |
| C4 | C3 | C2 | H5 | 179.9° | 58.7° |
| C4 | C3 | C2 | H4 | 60.2° | 178.6° |
| C4 | N1 | C5 | C11 | 175.2° | 179.6° |
| C4 | N1 | C5 | O1 | 168.0° | 180.0° |
| C4 | N1 | C5 | C6 | 17.3° | 0.1° |
| C4 | N1 | C11 | C1 | 51.3° | 54.0° |
| N1 | C4 | H9 | H8 | 118.8° | 120.3° |
| N1 | C4 | C3 | H7 | 69.4° | 174.6° |
| N1 | C4 | C3 | H6 | 170.8° | 65.3° |
| C4 | N1 | C11 | H15 | 171.5° | 173.7° |
| C4 | N1 | C11 | H14 | 68.9° | 66.1° |
| N1 | C5 | O1 | C6 | 174.5° | 179.9° |
| N1 | C5 | C6 | C7 | 73.2° | 180.0° |
| N1 | C5 | C6 | C10 | 169.7° | 64.1° |
| C5 | N1 | C11 | C1 | 133.2° | 126.4° |
| C5 | N1 | C4 | H9 | 16.2° | 113.8° |
| C5 | N1 | C4 | H8 | 103.1° | 6.5° |
| N1 | C5 | C6 | H1 | 47.4° | 58.0° |
| C5 | N1 | C11 | H15 | 13.0° | 6.7° |
| C5 | N1 | C11 | H14 | 106.6° | 113.6° |
| O1 | C5 | C6 | C7 | 101.5° | 0.1° |
| O1 | C5 | C6 | C10 | 15.6° | 115.8° |
| O1 | C5 | N1 | C11 | 16.7° | 0.4° |
| O1 | C5 | C6 | H1 | 137.9° | 122.1° |
| C5 | C6 | C7 | C10 | 124.6° | 119.0° |
| C5 | C6 | C7 | H1 | 120.7° | 122.0° |
| C5 | C6 | C7 | C8 | 101.0° | 93.0° |
| C5 | C6 | C10 | N3 | 77.1° | 78.1° |
| C5 | C6 | C10 | C9 | 111.9° | 101.8° |
| C5 | C6 | C10 | H1 | 122.2° | 122.1° |
| C6 | C5 | N1 | C11 | 157.9° | 179.7° |
| C5 | C6 | C7 | H10 | 139.5° | 148.8° |
| C5 | C6 | C7 | H11 | 18.5° | 25.2° |
| C6 | C7 | C8 | H10 | 119.5° | 118.1° |
| C6 | C7 | C8 | H11 | 119.5° | 118.2° |
| C6 | C7 | C8 | C9 | 26.3° | 25.7° |
| C7 | C6 | C10 | N3 | 159.4° | 162.9° |
| C7 | C6 | C10 | C9 | 11.6° | 17.2° |
| C7 | C6 | C10 | H1 | 114.3° | 119.0° |
| C6 | C7 | H10 | H11 | 121.5° | 123.7° |
| C6 | C7 | C8 | H12 | 145.1° | 144.5° |
| C6 | C7 | C8 | H13 | 92.4° | 93.1° |
| C7 | C8 | C9 | H12 | 118.8° | 118.8° |
| C7 | C8 | C9 | H13 | 118.8° | 118.7° |
| C7 | C8 | C9 | S | 157.2° | 163.2° |
| C7 | C8 | C9 | C10 | 20.0° | 16.8° |
| C8 | C7 | C6 | C10 | 23.6° | 26.0° |
| C8 | C7 | C6 | H1 | 138.2° | 145.0° |
| C8 | C7 | H10 | H11 | 121.4° | 123.7° |
| C7 | C8 | H12 | H13 | 123.6° | 122.3° |
| C8 | C9 | S | C10 | 177.4° | 180.0° |
| C8 | C9 | S | N2 | 177.6° | 179.9° |
| C8 | C9 | C10 | N3 | 178.4° | 179.9° |
| C8 | C9 | C10 | C6 | 5.3° | 0.2° |
| C9 | C8 | C7 | H10 | 93.2° | 92.5° |
| C9 | C8 | C7 | H11 | 145.8° | 143.9° |
| C9 | C8 | H12 | H13 | 123.5° | 122.4° |
| C9 | S | N2 | N3 | 0.1° | 0.1° |
| S | C9 | C10 | N3 | 0.2° | 0.1° |
| S | C9 | C10 | C6 | 172.8° | 179.8° |
| S | C9 | C8 | H12 | 38.5° | 44.4° |
| S | C9 | C8 | H13 | 84.0° | 78.1° |
| S | N2 | N3 | C10 | 0.0° | 0.0° |
| N2 | S | C9 | C10 | 0.2° | 0.1° |
| N2 | N3 | C10 | C9 | 0.2° | 0.1° |
| N2 | N3 | C10 | C6 | 170.6° | 179.8° |
| N3 | C10 | C9 | C6 | 173.1° | 179.9° |
| N3 | C10 | C6 | H1 | 45.1° | 43.9° |
| C9 | C10 | C6 | H1 | 125.9° | 136.2° |
| C10 | C9 | C8 | H12 | 138.8° | 135.6° |
| C10 | C9 | C8 | H13 | 98.7° | 101.9° |
| C10 | C6 | C7 | H10 | 95.9° | 92.2° |
| C10 | C6 | C7 | H11 | 143.1° | 144.2° |
| N1 | C11 | C1 | H15 | 120.2° | 119.6° |
| N1 | C11 | C1 | H14 | 120.2° | 119.9° |
| C11 | N1 | C4 | H9 | 168.4° | 65.9° |
| C11 | N1 | C4 | H8 | 72.3° | 173.8° |
| N1 | C11 | H15 | H14 | 119.5° | 120.3° |
| N1 | C11 | C1 | H | 59.0° | 65.1° |
| C11 | C1 | C2 | H5 | 177.4° | 58.5° |
| C11 | C1 | C2 | H4 | 57.5° | 178.5° |
| C1 | C11 | H15 | H14 | 119.5° | 120.7° |
| H9 | C4 | C3 | H7 | 51.0° | 54.8° |
| H9 | C4 | C3 | H6 | 68.8° | 174.9° |
| H8 | C4 | C3 | H7 | 170.3° | 65.6° |
| H8 | C4 | C3 | H6 | 50.5° | 54.5° |
| H1 | C6 | C7 | H10 | 18.7° | 26.8° |
| H1 | C6 | C7 | H11 | 102.3° | 96.8° |
| H10 | C7 | C8 | H12 | 25.6° | 26.4° |
| H10 | C7 | C8 | H13 | 148.1° | 148.8° |
| H11 | C7 | C8 | H12 | 95.4° | 97.3° |
| H11 | C7 | C8 | H13 | 27.1° | 25.1° |
| H7 | C3 | C2 | H5 | 59.8° | 61.3° |
| H7 | C3 | C2 | H4 | 179.7° | 58.6° |
| H6 | C3 | C2 | H5 | 60.1° | 178.7° |
| H6 | C3 | C2 | H4 | 59.8° | 61.4° |
| H5 | C2 | C1 | H | 67.0° | 178.6° |
| H4 | C2 | C1 | H | 173.1° | 61.4° |
| H15 | C11 | C1 | H | 61.2° | 54.5° |
| H14 | C11 | C1 | H | 179.2° | 175.1° |
