63M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | S18 | doub | 1.42Å | 1.42Å | |
| S18 | N17 | sing | 1.66Å | 1.66Å | |
| S18 | O20 | doub | 1.42Å | 1.42Å | |
| S18 | C21 | sing | 1.76Å | 1.77Å | |
| C26 | N25 | sing | 1.46Å | 1.47Å | |
| N17 | C14 | sing | 1.38Å | 1.38Å | |
| N25 | C21 | sing | 1.35Å | 1.36Å | Aromatic |
| N25 | N24 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| N24 | C23 | doub | 1.31Å | 1.31Å | Aromatic |
| C16 | N11 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| N11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| N11 | N10 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N5 | C2 | sing | 1.46Å | 1.48Å | |
| N5 | C6 | sing | 1.35Å | 1.36Å | |
| N10 | C9 | doub | 1.31Å | 1.30Å | Aromatic |
| C8 | C6 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | S18 | N17 | 103.2° | 106.5° |
| O19 | S18 | O20 | 123.3° | 123.1° |
| O19 | S18 | C21 | 105.5° | 106.4° |
| N17 | S18 | O20 | 108.9° | 106.4° |
| N17 | S18 | C21 | 109.5° | 107.2° |
| S18 | N17 | C14 | 125.9° | 120.0° |
| S18 | N17 | H14 | 105.2° | 120.0° |
| O20 | S18 | C21 | 105.9° | 106.4° |
| S18 | C21 | N25 | 126.8° | 126.1° |
| S18 | C21 | C22 | 125.5° | 126.1° |
| C26 | N25 | C21 | 127.3° | 126.0° |
| C26 | N25 | N24 | 125.1° | 126.1° |
| N25 | C26 | H17 | 109.5° | 109.5° |
| N25 | C26 | H18 | 109.5° | 109.4° |
| N25 | C26 | H19 | 109.5° | 109.5° |
| N17 | C14 | C15 | 117.1° | 120.0° |
| N17 | C14 | N13 | 122.9° | 120.1° |
| C14 | N17 | H14 | 105.2° | 120.0° |
| C21 | N25 | N24 | 107.6° | 107.9° |
| N25 | C21 | C22 | 107.7° | 107.7° |
| N25 | N24 | C23 | 108.4° | 108.2° |
| C21 | C22 | C23 | 107.9° | 107.9° |
| C21 | C22 | H15 | 126.1° | 126.0° |
| C14 | C15 | C16 | 120.0° | 119.3° |
| C15 | C14 | N13 | 120.0° | 119.9° |
| C14 | C15 | H12 | 120.0° | 120.4° |
| C15 | C16 | N11 | 119.1° | 119.3° |
| C16 | C15 | H12 | 120.0° | 120.3° |
| C15 | C16 | H13 | 120.5° | 120.3° |
| C14 | N13 | C12 | 119.9° | 120.8° |
| C22 | C23 | N24 | 108.4° | 108.2° |
| C23 | C22 | H15 | 126.0° | 126.1° |
| C22 | C23 | H16 | 125.8° | 125.9° |
| N24 | C23 | H16 | 125.8° | 125.9° |
| C16 | N11 | C12 | 119.9° | 119.9° |
| C16 | N11 | N10 | 131.6° | 132.0° |
| N11 | C16 | H13 | 120.4° | 120.4° |
| N13 | C12 | N11 | 121.1° | 120.9° |
| N13 | C12 | C8 | 132.6° | 132.4° |
| C12 | N11 | N10 | 108.5° | 108.2° |
| N11 | C12 | C8 | 106.3° | 106.7° |
| N11 | N10 | C9 | 108.9° | 109.5° |
| C12 | C8 | C6 | 125.8° | 126.6° |
| C12 | C8 | C9 | 106.7° | 106.8° |
| C1 | C2 | N5 | 108.0° | 109.5° |
| C1 | C2 | C4 | 108.1° | 109.4° |
| C1 | C2 | C3 | 106.3° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | N5 | C6 | 127.9° | 120.0° |
| N5 | C2 | C4 | 111.2° | 109.5° |
| N5 | C2 | C3 | 112.0° | 109.5° |
| C2 | N5 | H11 | 116.1° | 120.0° |
| N5 | C6 | C8 | 118.1° | 120.0° |
| N5 | C6 | O7 | 122.6° | 120.0° |
| C6 | N5 | H11 | 116.1° | 120.0° |
| N10 | C9 | C8 | 109.5° | 108.7° |
| N10 | C9 | H4 | 125.2° | 125.7° |
| C6 | C8 | C9 | 127.1° | 126.6° |
| C8 | C6 | O7 | 119.1° | 120.0° |
| C8 | C9 | H4 | 125.3° | 125.6° |
| C4 | C2 | C3 | 111.0° | 109.4° |
| C2 | C4 | H1 | 109.5° | 109.5° |
| C2 | C4 | H2 | 109.5° | 109.4° |
| C2 | C4 | H3 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H19 | 109.5° | 109.5° |
| H18 | C26 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | S18 | N17 | O20 | 132.6° | 132.9° |
| O19 | S18 | N17 | C21 | 112.0° | 113.6° |
| O19 | S18 | O20 | C21 | 121.4° | 122.9° |
| O19 | S18 | N17 | C14 | 169.8° | 179.2° |
| O19 | S18 | C21 | N25 | 67.6° | 146.0° |
| O19 | S18 | C21 | C22 | 110.5° | 33.6° |
| O19 | S18 | N17 | H14 | 47.6° | 0.8° |
| N17 | S18 | O20 | C21 | 117.7° | 114.1° |
| S18 | N17 | C14 | H14 | 122.2° | 180.0° |
| N17 | S18 | C21 | N25 | 178.1° | 100.4° |
| N17 | S18 | C21 | C22 | 0.1° | 80.0° |
| S18 | N17 | C14 | C15 | 162.2° | 4.7° |
| S18 | N17 | C14 | N13 | 21.7° | 174.9° |
| O20 | S18 | N17 | C14 | 37.2° | 46.2° |
| O20 | S18 | C21 | N25 | 64.6° | 13.2° |
| O20 | S18 | C21 | C22 | 117.2° | 166.5° |
| O20 | S18 | N17 | H14 | 85.0° | 133.8° |
| S18 | C21 | N25 | C26 | 1.7° | 0.1° |
| C21 | S18 | N17 | C14 | 78.2° | 67.3° |
| S18 | C21 | N25 | C22 | 178.4° | 179.7° |
| S18 | C21 | N25 | N24 | 179.1° | 179.9° |
| S18 | C21 | C22 | C23 | 178.9° | 180.0° |
| C21 | S18 | N17 | H14 | 159.6° | 112.7° |
| S18 | C21 | C22 | H15 | 1.1° | 0.1° |
| C26 | N25 | C21 | N24 | 179.1° | 179.8° |
| C26 | N25 | C21 | C22 | 179.9° | 179.8° |
| C26 | N25 | N24 | C23 | 179.9° | 179.8° |
| N25 | C26 | H17 | H18 | 120.0° | 119.9° |
| N25 | C26 | H17 | H19 | 120.0° | 120.1° |
| N25 | C26 | H18 | H19 | 120.0° | 120.0° |
| N17 | C14 | C15 | N13 | 176.2° | 179.7° |
| N17 | C14 | C15 | C16 | 179.2° | 179.7° |
| N17 | C14 | N13 | C12 | 178.5° | 179.7° |
| N17 | C14 | C15 | H12 | 0.8° | 0.4° |
| N25 | C21 | C22 | C23 | 0.5° | 0.3° |
| C21 | N25 | N24 | C23 | 0.8° | 0.4° |
| N25 | C21 | C22 | H15 | 179.5° | 179.8° |
| C21 | N25 | C26 | H17 | 179.0° | 95.6° |
| C21 | N25 | C26 | H18 | 61.0° | 144.4° |
| C21 | N25 | C26 | H19 | 59.0° | 24.5° |
| N24 | N25 | C21 | C22 | 0.7° | 0.4° |
| N25 | N24 | C23 | C22 | 0.5° | 0.2° |
| N25 | N24 | C23 | H16 | 179.5° | 179.8° |
| N24 | N25 | C26 | H17 | 0.0° | 84.2° |
| N24 | N25 | C26 | H18 | 120.0° | 35.8° |
| N24 | N25 | C26 | H19 | 120.0° | 155.8° |
| C21 | C22 | C23 | H15 | 180.0° | 179.9° |
| C21 | C22 | C23 | N24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H16 | 180.0° | 179.9° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | N11 | 2.6° | 0.1° |
| C15 | C14 | N13 | C12 | 2.5° | 0.0° |
| C14 | C15 | C16 | H13 | 177.4° | 180.0° |
| C15 | C14 | N17 | H14 | 40.0° | 175.3° |
| C16 | C15 | C14 | N13 | 3.0° | 0.1° |
| C15 | C16 | N11 | H13 | 180.0° | 180.0° |
| C15 | C16 | N11 | C12 | 1.9° | 0.0° |
| C15 | C16 | N11 | N10 | 178.6° | 179.9° |
| C14 | N13 | C12 | N11 | 1.8° | 0.0° |
| C14 | N13 | C12 | C8 | 180.0° | 180.0° |
| N13 | C14 | C15 | H12 | 177.0° | 180.0° |
| N13 | C14 | N17 | H14 | 143.9° | 5.1° |
| C22 | C23 | N24 | H16 | 180.0° | 179.9° |
| N24 | C23 | C22 | H15 | 180.0° | 180.0° |
| C16 | N11 | C12 | N13 | 1.5° | 0.0° |
| C16 | N11 | C12 | N10 | 179.6° | 180.0° |
| C16 | N11 | C12 | C8 | 179.9° | 180.0° |
| C16 | N11 | N10 | C9 | 179.1° | 180.0° |
| N11 | C16 | C15 | H12 | 177.4° | 180.0° |
| N13 | C12 | N11 | C8 | 178.6° | 180.0° |
| N13 | C12 | N11 | N10 | 178.9° | 180.0° |
| N13 | C12 | C8 | C6 | 3.8° | 0.0° |
| N13 | C12 | C8 | C9 | 177.7° | 180.0° |
| C12 | N11 | N10 | C9 | 1.4° | 0.0° |
| N11 | C12 | C8 | C6 | 174.5° | 180.0° |
| N11 | C12 | C8 | C9 | 0.7° | 0.0° |
| C12 | N11 | C16 | H13 | 178.1° | 180.0° |
| N10 | N11 | C12 | C8 | 0.4° | 0.0° |
| N11 | N10 | C9 | C8 | 1.8° | 0.0° |
| N11 | N10 | C9 | H4 | 178.2° | 180.0° |
| N10 | N11 | C16 | H13 | 1.4° | 0.0° |
| C12 | C8 | C6 | N5 | 13.8° | 174.9° |
| C12 | C8 | C9 | N10 | 1.6° | 0.0° |
| C12 | C8 | C6 | C9 | 172.6° | 180.0° |
| C12 | C8 | C6 | O7 | 162.3° | 5.1° |
| C12 | C8 | C9 | H4 | 178.4° | 180.0° |
| C1 | C2 | N5 | C4 | 118.4° | 120.0° |
| C1 | C2 | N5 | C3 | 116.7° | 120.0° |
| C1 | C2 | N5 | C6 | 179.1° | 62.9° |
| C1 | C2 | C4 | C3 | 116.2° | 119.9° |
| C1 | C2 | C4 | H1 | 180.0° | 55.7° |
| C1 | C2 | C4 | H2 | 60.0° | 175.7° |
| C1 | C2 | C4 | H3 | 60.0° | 64.4° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 179.9° |
| C1 | C2 | C3 | H7 | 60.0° | 59.9° |
| C2 | C1 | H8 | H9 | 120.0° | 119.9° |
| C2 | C1 | H8 | H10 | 120.0° | 120.1° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | N5 | H11 | 0.9° | 117.0° |
| C2 | N5 | C6 | H11 | 180.0° | 180.0° |
| C2 | N5 | C6 | C8 | 178.2° | 174.6° |
| N5 | C2 | C4 | C3 | 125.4° | 120.0° |
| C2 | N5 | C6 | O7 | 2.2° | 5.3° |
| N5 | C2 | C4 | H1 | 61.6° | 175.7° |
| N5 | C2 | C4 | H2 | 178.4° | 64.2° |
| N5 | C2 | C4 | H3 | 58.4° | 55.7° |
| N5 | C2 | C3 | H5 | 62.2° | 60.1° |
| N5 | C2 | C3 | H6 | 57.7° | 60.0° |
| N5 | C2 | C3 | H7 | 177.8° | 180.0° |
| N5 | C2 | C1 | H8 | 180.0° | 60.0° |
| N5 | C2 | C1 | H9 | 60.0° | 60.0° |
| N5 | C2 | C1 | H10 | 60.0° | 180.0° |
| N5 | C6 | C8 | O7 | 176.2° | 180.0° |
| N5 | C6 | C8 | C9 | 173.6° | 5.1° |
| C6 | N5 | C2 | C4 | 62.5° | 57.1° |
| C6 | N5 | C2 | C3 | 62.4° | 177.0° |
| N10 | C9 | C8 | C6 | 175.3° | 180.0° |
| N10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C6 | C8 | C9 | H4 | 4.7° | 0.0° |
| C8 | C6 | N5 | H11 | 1.8° | 5.4° |
| C9 | C8 | C6 | O7 | 10.2° | 174.9° |
| C2 | C4 | H1 | H2 | 120.0° | 120.0° |
| C2 | C4 | H1 | H3 | 120.0° | 120.0° |
| C2 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C2 | C3 | H5 | 62.7° | 179.9° |
| C4 | C2 | C3 | H6 | 177.3° | 60.0° |
| C4 | C2 | C3 | H7 | 57.3° | 60.0° |
| C4 | C2 | C1 | H8 | 59.6° | 60.1° |
| C4 | C2 | C1 | H9 | 179.6° | 180.0° |
| C4 | C2 | C1 | H10 | 60.4° | 60.0° |
| C4 | C2 | N5 | H11 | 117.5° | 123.0° |
| C3 | C2 | C4 | H1 | 63.8° | 64.3° |
| C3 | C2 | C4 | H2 | 56.2° | 55.7° |
| C3 | C2 | C4 | H3 | 176.2° | 175.7° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C1 | H8 | 59.6° | 180.0° |
| C3 | C2 | C1 | H9 | 60.4° | 60.1° |
| C3 | C2 | C1 | H10 | 179.6° | 59.9° |
| C3 | C2 | N5 | H11 | 117.7° | 3.0° |
| O7 | C6 | N5 | H11 | 177.9° | 174.6° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
| H12 | C15 | C16 | H13 | 2.6° | 0.1° |
| H15 | C22 | C23 | H16 | 0.0° | 0.0° |
| H17 | C26 | H18 | H19 | 120.0° | 120.1° |
