J45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.30Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.44Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | N18 | sing | 1.48Å | 1.49Å | |
| C6 | CL21 | sing | 1.74Å | 1.73Å | |
| N7 | C8 | sing | 1.40Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.73Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| S14 | O15 | doub | 1.42Å | 1.48Å | |
| S14 | O16 | doub | 1.42Å | 1.49Å | |
| S14 | N17 | sing | 1.66Å | 1.70Å | |
| N18 | O19 | sing | 1.22Å | 1.18Å | |
| N18 | O20 | doub | 1.22Å | 1.19Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.0° | 121.0° |
| N1 | C2 | N3 | 119.4° | 121.9° |
| N1 | C2 | H2 | 120.3° | 119.0° |
| N1 | C6 | C5 | 121.9° | 119.2° |
| N1 | C6 | CL21 | 109.3° | 120.4° |
| C2 | N3 | C4 | 124.4° | 120.7° |
| N3 | C2 | H2 | 120.3° | 119.1° |
| N3 | C4 | C5 | 116.2° | 119.0° |
| N3 | C4 | N7 | 122.6° | 120.5° |
| C5 | C4 | N7 | 119.2° | 120.5° |
| C4 | C5 | C6 | 115.6° | 118.3° |
| C4 | C5 | N18 | 116.2° | 120.8° |
| C4 | N7 | C8 | 122.8° | 120.0° |
| C4 | N7 | HN7 | 118.6° | 120.0° |
| C6 | C5 | N18 | 128.2° | 120.8° |
| C5 | C6 | CL21 | 128.8° | 120.4° |
| C5 | N18 | O19 | 109.9° | 120.0° |
| C5 | N18 | O20 | 104.6° | 120.0° |
| N7 | C8 | C9 | 117.2° | 120.0° |
| N7 | C8 | C13 | 121.0° | 120.1° |
| C8 | N7 | HN7 | 118.6° | 120.0° |
| C9 | C8 | C13 | 121.6° | 119.9° |
| C8 | C9 | C10 | 118.9° | 119.9° |
| C8 | C9 | H9 | 120.5° | 120.1° |
| C8 | C13 | C12 | 117.7° | 119.9° |
| C8 | C13 | H13 | 121.2° | 120.0° |
| C9 | C10 | C11 | 121.4° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.1° |
| C10 | C11 | S14 | 118.4° | 119.9° |
| C11 | C10 | H10 | 119.3° | 120.0° |
| C12 | C11 | S14 | 122.1° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C11 | S14 | O15 | 107.1° | 106.4° |
| C11 | S14 | O16 | 107.6° | 106.4° |
| C11 | S14 | N17 | 106.5° | 107.2° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | H13 | 121.2° | 120.1° |
| O15 | S14 | O16 | 117.4° | 123.2° |
| O15 | S14 | N17 | 106.4° | 106.4° |
| O16 | S14 | N17 | 111.2° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 120.0° |
| S14 | N17 | HN1A | 109.5° | 120.0° |
| O19 | N18 | O20 | 145.4° | 120.0° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 5.9° | 0.0° |
| C2 | N1 | C6 | C5 | 1.8° | 0.1° |
| C2 | N1 | C6 | CL21 | 177.9° | 179.9° |
| C6 | N1 | C2 | N3 | 2.1° | 0.0° |
| N1 | C6 | C5 | C4 | 4.6° | 0.1° |
| N1 | C6 | C5 | CL21 | 179.6° | 180.0° |
| N1 | C6 | C5 | N18 | 177.0° | 180.0° |
| C6 | N1 | C2 | H2 | 177.9° | 180.0° |
| C2 | N3 | C4 | C5 | 8.7° | 0.0° |
| C2 | N3 | C4 | N7 | 172.5° | 180.0° |
| N3 | C4 | C5 | N7 | 164.4° | 179.9° |
| N3 | C4 | C5 | C6 | 7.6° | 0.1° |
| N3 | C4 | C5 | N18 | 173.9° | 180.0° |
| N3 | C4 | N7 | C8 | 10.4° | 5.5° |
| C4 | N3 | C2 | H2 | 174.1° | 180.0° |
| N3 | C4 | N7 | HN7 | 169.6° | 174.5° |
| C4 | C5 | C6 | N18 | 178.4° | 180.0° |
| C4 | C5 | C6 | CL21 | 175.0° | 179.9° |
| C5 | C4 | N7 | C8 | 173.8° | 174.4° |
| C4 | C5 | N18 | O19 | 51.7° | 90.0° |
| C4 | C5 | N18 | O20 | 124.6° | 90.0° |
| C5 | C4 | N7 | HN7 | 6.3° | 5.5° |
| N7 | C4 | C5 | C6 | 172.0° | 180.0° |
| N7 | C4 | C5 | N18 | 9.4° | 0.0° |
| C4 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C4 | N7 | C8 | C9 | 166.8° | 147.2° |
| C4 | N7 | C8 | C13 | 8.5° | 33.1° |
| C6 | C5 | N18 | O19 | 126.6° | 90.0° |
| C6 | C5 | N18 | O20 | 57.0° | 90.0° |
| N18 | C5 | C6 | CL21 | 3.4° | 0.0° |
| C5 | N18 | O19 | O20 | 173.8° | 180.0° |
| N7 | C8 | C9 | C13 | 175.2° | 179.7° |
| N7 | C8 | C9 | C10 | 179.8° | 179.9° |
| N7 | C8 | C13 | C12 | 178.4° | 179.8° |
| N7 | C8 | C9 | H9 | 0.2° | 0.0° |
| N7 | C8 | C13 | H13 | 1.5° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.0° | 0.0° |
| C9 | C8 | C13 | C12 | 6.5° | 0.6° |
| C9 | C8 | N7 | HN7 | 13.2° | 32.8° |
| C8 | C9 | C10 | H10 | 178.0° | 180.0° |
| C9 | C8 | C13 | H13 | 173.5° | 179.7° |
| C13 | C8 | C9 | C10 | 5.0° | 0.3° |
| C8 | C13 | C12 | C11 | 5.2° | 0.6° |
| C8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C13 | C8 | N7 | HN7 | 171.5° | 146.8° |
| C13 | C8 | C9 | H9 | 175.1° | 179.7° |
| C8 | C13 | C12 | H12 | 174.8° | 179.6° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.8° | 0.0° |
| C9 | C10 | C11 | S14 | 178.0° | 180.0° |
| C10 | C11 | C12 | S14 | 178.7° | 180.0° |
| C10 | C11 | C12 | C13 | 2.4° | 0.3° |
| C10 | C11 | S14 | O15 | 62.2° | 156.5° |
| C10 | C11 | S14 | O16 | 170.7° | 23.5° |
| C10 | C11 | S14 | N17 | 51.4° | 90.0° |
| C11 | C10 | C9 | H9 | 178.0° | 180.0° |
| C10 | C11 | C12 | H12 | 177.6° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | S14 | O15 | 119.1° | 23.5° |
| C12 | C11 | S14 | O16 | 8.0° | 156.5° |
| C12 | C11 | S14 | N17 | 127.3° | 90.0° |
| C12 | C11 | C10 | H10 | 179.2° | 180.0° |
| C11 | C12 | C13 | H13 | 174.8° | 179.7° |
| S14 | C11 | C12 | C13 | 176.3° | 179.7° |
| C11 | S14 | O15 | O16 | 121.1° | 123.0° |
| C11 | S14 | O15 | N17 | 113.6° | 114.1° |
| C11 | S14 | O16 | N17 | 116.3° | 114.1° |
| S14 | C11 | C10 | H10 | 2.0° | 0.0° |
| S14 | C11 | C12 | H12 | 3.7° | 0.0° |
| C11 | S14 | N17 | HN17 | 180.0° | 0.1° |
| C11 | S14 | N17 | HN1A | 60.0° | 180.0° |
| O15 | S14 | O16 | N17 | 122.9° | 122.9° |
| O15 | S14 | N17 | HN17 | 65.9° | 113.6° |
| O15 | S14 | N17 | HN1A | 174.1° | 66.5° |
| O16 | S14 | N17 | HN17 | 63.1° | 113.5° |
| O16 | S14 | N17 | HN1A | 57.0° | 66.5° |
| S14 | N17 | HN17 | HN1A | 120.0° | 180.0° |
| H9 | C9 | C10 | H10 | 2.0° | 0.0° |
| H12 | C12 | C13 | H13 | 5.2° | 0.1° |
