JM0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | O9 | sing | 1.36Å | 1.40Å | |
| N3 | C6 | doub | 1.33Å | 1.30Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | N8 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | N13 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.39Å | |
| C7 | C12 | sing | 1.46Å | 1.47Å | Aromatic |
| O9 | C10 | sing | 1.43Å | 1.44Å | |
| N11 | S21 | sing | 1.66Å | 1.61Å | |
| C12 | N13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.35Å | 1.41Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.36Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.50Å | |
| N15 | C16 | sing | 1.33Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| S21 | O22 | doub | 1.42Å | 1.42Å | |
| S21 | O23 | doub | 1.42Å | 1.39Å | |
| S21 | C24 | sing | 1.81Å | 1.71Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.5° | 119.4° |
| C1 | C2 | N3 | 124.5° | 121.1° |
| C1 | C2 | O9 | 118.3° | 119.5° |
| C2 | C1 | H14 | 120.2° | 120.3° |
| C1 | C4 | C5 | 115.7° | 118.4° |
| C1 | C4 | H1 | 122.1° | 120.8° |
| C4 | C1 | H14 | 120.2° | 120.3° |
| N3 | C2 | O9 | 117.2° | 119.4° |
| C2 | N3 | C6 | 116.5° | 121.7° |
| C2 | O9 | C10 | 120.1° | 117.1° |
| N3 | C6 | C5 | 123.9° | 120.3° |
| N3 | C6 | N13 | 115.4° | 120.1° |
| C4 | C5 | C6 | 119.8° | 118.9° |
| C4 | C5 | N8 | 118.3° | 119.9° |
| C5 | C4 | H1 | 122.1° | 120.8° |
| C6 | C5 | N8 | 121.8° | 121.1° |
| C5 | C6 | N13 | 120.7° | 119.6° |
| C5 | N8 | C7 | 117.9° | 121.4° |
| C6 | N13 | C12 | 116.8° | 118.9° |
| C6 | N13 | C14 | 136.1° | 134.0° |
| N8 | C7 | N11 | 119.9° | 120.2° |
| N8 | C7 | C12 | 123.3° | 119.7° |
| N11 | C7 | C12 | 116.8° | 120.1° |
| C7 | N11 | S21 | 129.9° | 120.0° |
| C7 | N11 | H15 | 104.1° | 120.0° |
| C7 | C12 | N13 | 119.3° | 119.3° |
| C7 | C12 | C16 | 133.7° | 134.2° |
| O9 | C10 | H2 | 109.5° | 109.5° |
| O9 | C10 | H3 | 109.4° | 109.5° |
| O9 | C10 | H4 | 109.5° | 109.4° |
| N11 | S21 | O22 | 109.3° | 104.2° |
| N11 | S21 | O23 | 108.0° | 104.2° |
| N11 | S21 | C24 | 100.7° | 104.4° |
| S21 | N11 | H15 | 104.1° | 120.0° |
| N13 | C12 | C16 | 107.0° | 106.4° |
| C12 | N13 | C14 | 107.0° | 107.0° |
| C12 | C16 | N15 | 108.7° | 107.7° |
| C12 | C16 | C17 | 126.1° | 126.1° |
| N13 | C14 | N15 | 109.3° | 109.0° |
| N13 | C14 | C18 | 128.4° | 125.5° |
| N15 | C14 | C18 | 122.2° | 125.5° |
| C14 | N15 | C16 | 107.8° | 109.8° |
| C14 | C18 | C19 | 112.4° | 109.5° |
| C14 | C18 | H16 | 108.7° | 109.4° |
| C14 | C18 | H17 | 108.7° | 109.4° |
| N15 | C16 | C17 | 125.1° | 126.2° |
| C16 | C17 | H5 | 109.5° | 109.4° |
| C16 | C17 | H6 | 109.4° | 109.5° |
| C16 | C17 | H7 | 109.4° | 109.5° |
| C18 | C19 | C20 | 115.1° | 109.5° |
| C19 | C18 | H16 | 108.8° | 109.5° |
| C19 | C18 | H17 | 108.7° | 109.5° |
| C18 | C19 | H18 | 108.1° | 109.4° |
| C18 | C19 | H19 | 108.1° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.5° | 109.4° |
| C19 | C20 | H10 | 109.5° | 109.4° |
| C20 | C19 | H18 | 108.1° | 109.5° |
| C20 | C19 | H19 | 108.0° | 109.4° |
| O22 | S21 | O23 | 116.5° | 121.1° |
| O22 | S21 | C24 | 110.1° | 110.6° |
| O23 | S21 | C24 | 111.1° | 110.5° |
| S21 | C24 | H11 | 109.5° | 109.5° |
| S21 | C24 | H12 | 109.5° | 109.4° |
| S21 | C24 | H13 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H4 | 109.5° | 109.4° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.4° | 109.5° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H14 | 180.0° | 179.9° |
| C1 | C2 | N3 | O9 | 178.3° | 179.9° |
| C1 | C2 | N3 | C6 | 0.6° | 0.1° |
| C2 | C1 | C4 | C5 | 0.0° | 0.1° |
| C1 | C2 | O9 | C10 | 173.3° | 180.0° |
| C2 | C1 | C4 | H1 | 180.0° | 180.0° |
| C4 | C1 | C2 | N3 | 0.4° | 0.1° |
| C4 | C1 | C2 | O9 | 178.7° | 180.0° |
| C1 | C4 | C5 | H1 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.2° | 0.1° |
| C1 | C4 | C5 | N8 | 175.6° | 180.0° |
| C2 | N3 | C6 | C5 | 0.5° | 0.1° |
| C2 | N3 | C6 | N13 | 178.5° | 180.0° |
| N3 | C2 | O9 | C10 | 5.1° | 0.1° |
| N3 | C2 | C1 | H14 | 179.6° | 180.0° |
| O9 | C2 | N3 | C6 | 179.0° | 180.0° |
| C2 | O9 | C10 | H2 | 180.0° | 59.9° |
| C2 | O9 | C10 | H3 | 60.0° | 180.0° |
| C2 | O9 | C10 | H4 | 60.0° | 60.0° |
| O9 | C2 | C1 | H14 | 1.3° | 0.2° |
| N3 | C6 | C5 | C4 | 0.1° | 0.1° |
| N3 | C6 | C5 | N13 | 178.9° | 180.0° |
| N3 | C6 | C5 | N8 | 175.7° | 180.0° |
| N3 | C6 | N13 | C12 | 174.5° | 180.0° |
| N3 | C6 | N13 | C14 | 8.0° | 0.1° |
| C4 | C5 | C6 | N8 | 175.6° | 180.0° |
| C4 | C5 | C6 | N13 | 178.8° | 180.0° |
| C4 | C5 | N8 | C7 | 175.1° | 180.0° |
| C5 | C4 | C1 | H14 | 180.0° | 179.9° |
| C6 | C5 | N8 | C7 | 0.6° | 0.0° |
| C5 | C6 | N13 | C12 | 4.5° | 0.0° |
| C5 | C6 | N13 | C14 | 173.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| N8 | C5 | C6 | N13 | 3.2° | 0.0° |
| C5 | N8 | C7 | N11 | 177.7° | 180.0° |
| C5 | N8 | C7 | C12 | 2.8° | 0.0° |
| N8 | C5 | C4 | H1 | 4.4° | 0.0° |
| C6 | N13 | C12 | C7 | 2.4° | 0.0° |
| C6 | N13 | C12 | C14 | 178.2° | 180.0° |
| C6 | N13 | C12 | C16 | 179.5° | 180.0° |
| C6 | N13 | C14 | N15 | 178.1° | 180.0° |
| C6 | N13 | C14 | C18 | 0.1° | 0.0° |
| N8 | C7 | N11 | C12 | 179.5° | 180.0° |
| N8 | C7 | N11 | S21 | 29.8° | 5.3° |
| N8 | C7 | C12 | N13 | 1.4° | 0.0° |
| N8 | C7 | C12 | C16 | 176.2° | 180.0° |
| N8 | C7 | N11 | H15 | 92.8° | 174.7° |
| C7 | N11 | S21 | H15 | 122.6° | 180.0° |
| N11 | C7 | C12 | N13 | 179.1° | 180.0° |
| N11 | C7 | C12 | C16 | 3.3° | 0.0° |
| C7 | N11 | S21 | O22 | 21.5° | 51.1° |
| C7 | N11 | S21 | O23 | 106.1° | 178.9° |
| C7 | N11 | S21 | C24 | 137.4° | 65.0° |
| C12 | C7 | N11 | S21 | 149.7° | 174.7° |
| C7 | C12 | N13 | C16 | 178.2° | 180.0° |
| C7 | C12 | N13 | C14 | 175.8° | 180.0° |
| C7 | C12 | C16 | N15 | 174.3° | 180.0° |
| C7 | C12 | C16 | C17 | 4.6° | 0.0° |
| C12 | C7 | N11 | H15 | 87.6° | 5.3° |
| O9 | C10 | H2 | H3 | 120.0° | 120.1° |
| O9 | C10 | H2 | H4 | 120.0° | 119.9° |
| O9 | C10 | H3 | H4 | 120.0° | 120.0° |
| N11 | S21 | O22 | O23 | 122.7° | 116.7° |
| N11 | S21 | O22 | C24 | 109.7° | 111.7° |
| N11 | S21 | O23 | C24 | 109.5° | 111.7° |
| N11 | S21 | C24 | H11 | 180.0° | 60.0° |
| N11 | S21 | C24 | H12 | 60.0° | 180.0° |
| N11 | S21 | C24 | H13 | 60.0° | 60.0° |
| C12 | N13 | C14 | N15 | 0.4° | 0.1° |
| C12 | N13 | C14 | C18 | 177.8° | 180.0° |
| N13 | C12 | C16 | N15 | 3.5° | 0.0° |
| N13 | C12 | C16 | C17 | 177.6° | 179.9° |
| C16 | C12 | N13 | C14 | 2.4° | 0.0° |
| C12 | C16 | N15 | C14 | 3.2° | 0.0° |
| C12 | C16 | N15 | C17 | 178.9° | 179.9° |
| C12 | C16 | C17 | H5 | 178.8° | 84.2° |
| C12 | C16 | C17 | H6 | 58.7° | 155.8° |
| C12 | C16 | C17 | H7 | 61.2° | 35.7° |
| N13 | C14 | N15 | C18 | 178.3° | 180.0° |
| N13 | C14 | N15 | C16 | 1.7° | 0.1° |
| N13 | C14 | C18 | C19 | 67.6° | 90.0° |
| N13 | C14 | C18 | H16 | 172.0° | 150.0° |
| N13 | C14 | C18 | H17 | 52.8° | 30.0° |
| C14 | N15 | C16 | C17 | 177.8° | 180.0° |
| N15 | C14 | C18 | C19 | 110.4° | 90.0° |
| N15 | C14 | C18 | H16 | 10.1° | 30.1° |
| N15 | C14 | C18 | H17 | 129.2° | 150.0° |
| C18 | C14 | N15 | C16 | 180.0° | 180.0° |
| C14 | C18 | C19 | H16 | 120.4° | 120.0° |
| C14 | C18 | C19 | H17 | 120.4° | 120.0° |
| C14 | C18 | C19 | C20 | 60.6° | 180.0° |
| C14 | C18 | H16 | H17 | 118.7° | 119.9° |
| C14 | C18 | C19 | H18 | 178.6° | 60.0° |
| C14 | C18 | C19 | H19 | 60.3° | 60.1° |
| N15 | C16 | C17 | H5 | 0.0° | 95.8° |
| N15 | C16 | C17 | H6 | 120.0° | 24.1° |
| N15 | C16 | C17 | H7 | 120.0° | 144.2° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.1° |
| C18 | C19 | C20 | H18 | 120.9° | 120.0° |
| C18 | C19 | C20 | H19 | 120.9° | 120.0° |
| C18 | C19 | C20 | H8 | 180.0° | 60.0° |
| C18 | C19 | C20 | H9 | 60.0° | 60.0° |
| C18 | C19 | C20 | H10 | 60.0° | 180.0° |
| C19 | C18 | H16 | H17 | 118.7° | 120.1° |
| C18 | C19 | H18 | H19 | 117.4° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.0° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 119.9° |
| C20 | C19 | C18 | H16 | 59.9° | 60.0° |
| C20 | C19 | C18 | H17 | 179.0° | 60.0° |
| C20 | C19 | H18 | H19 | 117.4° | 120.0° |
| O22 | S21 | O23 | C24 | 127.1° | 131.6° |
| O22 | S21 | C24 | H11 | 64.7° | 171.6° |
| O22 | S21 | C24 | H12 | 175.3° | 68.4° |
| O22 | S21 | C24 | H13 | 55.3° | 51.6° |
| O22 | S21 | N11 | H15 | 144.1° | 128.9° |
| O23 | S21 | C24 | H11 | 65.8° | 51.6° |
| O23 | S21 | C24 | H12 | 54.2° | 68.5° |
| O23 | S21 | C24 | H13 | 174.2° | 171.6° |
| O23 | S21 | N11 | H15 | 16.5° | 1.1° |
| S21 | C24 | H11 | H12 | 120.0° | 120.0° |
| S21 | C24 | H11 | H13 | 120.0° | 120.0° |
| S21 | C24 | H12 | H13 | 120.0° | 120.0° |
| C24 | S21 | N11 | H15 | 100.0° | 115.0° |
| H1 | C4 | C1 | H14 | 0.0° | 0.1° |
| H2 | C10 | H3 | H4 | 120.1° | 120.0° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.1° |
| H8 | C20 | C19 | H18 | 59.1° | 60.0° |
| H8 | C20 | C19 | H19 | 59.2° | 180.0° |
| H9 | C20 | C19 | H18 | 179.1° | 180.0° |
| H9 | C20 | C19 | H19 | 60.8° | 60.0° |
| H10 | C20 | C19 | H18 | 60.8° | 60.1° |
| H10 | C20 | C19 | H19 | 179.1° | 60.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.0° |
| H16 | C18 | C19 | H18 | 61.0° | 60.0° |
| H16 | C18 | C19 | H19 | 179.3° | 180.0° |
| H17 | C18 | C19 | H18 | 58.2° | 179.9° |
| H17 | C18 | C19 | H19 | 60.1° | 59.9° |
