84M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C13 | sing | 1.51Å | 1.48Å | |
| C13 | N23 | sing | 1.35Å | 1.38Å | |
| C13 | O24 | doub | 1.21Å | 1.23Å | |
| N23 | C2 | sing | 1.40Å | 1.39Å | |
| C2 | N17 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| N17 | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| C1 | N21 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C9 | C7 | doub | 1.36Å | 1.34Å | Aromatic |
| C3 | N21 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.34Å | Aromatic |
| C7 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N21 | N20 | sing | 1.40Å | 1.34Å | Aromatic |
| C6 | C8 | doub | 1.36Å | 1.34Å | Aromatic |
| C11 | N22 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N22 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | N18 | doub | 1.32Å | 1.31Å | Aromatic |
| N20 | C12 | doub | 1.31Å | 1.30Å | Aromatic |
| N22 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.48Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.37Å | Aromatic |
| C12 | S25 | sing | 1.76Å | 1.76Å | |
| C5 | N19 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | S25 | sing | 1.76Å | 1.74Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| N23 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C16 | 60.0° | 60.0° |
| C14 | C15 | C16 | 60.0° | 60.0° |
| C14 | C15 | H5 | 120.0° | 117.5° |
| C14 | C15 | H6 | 120.0° | 117.5° |
| C15 | C14 | H10 | 120.0° | 117.5° |
| C15 | C14 | H11 | 120.0° | 117.5° |
| C14 | C16 | C15 | 60.0° | 60.0° |
| C14 | C16 | C13 | 121.0° | 117.5° |
| C16 | C14 | H10 | 120.0° | 117.5° |
| C16 | C14 | H11 | 120.0° | 117.5° |
| C14 | C16 | H12 | 114.6° | 117.5° |
| C15 | C16 | C13 | 120.8° | 117.5° |
| C16 | C15 | H5 | 120.0° | 117.5° |
| C16 | C15 | H6 | 120.0° | 117.5° |
| C15 | C16 | H12 | 114.6° | 117.5° |
| C16 | C13 | N23 | 112.8° | 120.0° |
| C16 | C13 | O24 | 120.5° | 120.0° |
| C13 | C16 | H12 | 114.9° | 115.6° |
| N23 | C13 | O24 | 126.7° | 120.0° |
| C13 | N23 | C2 | 123.6° | 120.0° |
| C13 | N23 | H13 | 118.2° | 120.1° |
| N23 | C2 | N17 | 122.5° | 125.8° |
| N23 | C2 | C1 | 127.3° | 125.8° |
| C2 | N23 | H13 | 118.2° | 120.0° |
| N17 | C2 | C1 | 110.2° | 108.4° |
| C2 | N17 | C3 | 105.8° | 109.0° |
| C2 | C1 | N21 | 105.5° | 107.1° |
| C2 | C1 | H7 | 127.3° | 126.4° |
| N17 | C3 | N21 | 111.0° | 108.2° |
| N17 | C3 | C6 | 132.1° | 132.5° |
| C1 | N21 | C3 | 107.6° | 107.2° |
| C1 | N21 | N20 | 125.0° | 132.8° |
| N21 | C1 | H7 | 127.2° | 126.4° |
| C10 | C9 | C7 | 121.9° | 119.8° |
| C9 | C10 | C11 | 119.2° | 120.4° |
| C9 | C10 | H4 | 120.4° | 119.7° |
| C10 | C9 | H8 | 119.0° | 120.1° |
| C9 | C7 | C4 | 118.7° | 119.3° |
| C9 | C7 | H2 | 120.7° | 120.3° |
| C7 | C9 | H8 | 119.1° | 120.1° |
| N21 | C3 | C6 | 116.9° | 119.3° |
| C3 | N21 | N20 | 127.4° | 120.0° |
| C3 | C6 | C8 | 120.0° | 119.3° |
| C3 | C6 | H1 | 120.0° | 120.4° |
| C10 | C11 | N22 | 118.4° | 120.5° |
| C11 | C10 | H4 | 120.4° | 119.8° |
| C10 | C11 | H9 | 120.8° | 119.7° |
| C7 | C4 | N22 | 118.2° | 119.6° |
| C7 | C4 | N18 | 132.2° | 133.5° |
| C4 | C7 | H2 | 120.6° | 120.4° |
| N21 | N20 | C12 | 113.7° | 120.6° |
| C6 | C8 | C12 | 116.0° | 120.0° |
| C8 | C6 | H1 | 120.0° | 120.3° |
| C6 | C8 | H3 | 122.0° | 120.0° |
| C11 | N22 | C4 | 123.6° | 120.4° |
| C11 | N22 | C5 | 131.9° | 133.7° |
| N22 | C11 | H9 | 120.8° | 119.8° |
| N22 | C4 | N18 | 109.6° | 106.9° |
| C4 | N22 | C5 | 104.5° | 105.8° |
| C4 | N18 | N19 | 108.3° | 109.7° |
| N20 | C12 | C8 | 125.9° | 120.7° |
| N20 | C12 | S25 | 119.2° | 119.7° |
| N22 | C5 | N19 | 110.4° | 107.3° |
| N22 | C5 | S25 | 123.9° | 126.4° |
| C8 | C12 | S25 | 114.9° | 119.6° |
| C12 | C8 | H3 | 122.0° | 120.0° |
| N18 | N19 | C5 | 107.3° | 110.3° |
| C12 | S25 | C5 | 98.8° | 103.0° |
| N19 | C5 | S25 | 125.6° | 126.4° |
| H5 | C15 | H6 | 109.5° | 115.6° |
| H10 | C14 | H11 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C16 | H10 | 109.5° | 107.5° |
| C15 | C14 | C16 | H11 | 109.5° | 107.5° |
| C14 | C15 | C16 | H5 | 109.5° | 107.5° |
| C14 | C15 | C16 | H6 | 109.5° | 107.5° |
| C15 | C14 | C16 | C13 | 110.1° | 107.5° |
| C14 | C15 | H5 | H6 | 144.7° | 145.7° |
| C15 | C14 | H10 | H11 | 144.7° | 145.7° |
| C15 | C14 | C16 | H12 | 105.3° | 107.5° |
| C14 | C16 | C13 | H12 | 144.5° | 145.7° |
| C14 | C16 | C13 | N23 | 144.4° | 111.4° |
| C14 | C16 | C13 | O24 | 37.1° | 68.6° |
| C16 | C14 | H10 | H11 | 144.7° | 145.6° |
| C15 | C16 | C13 | H12 | 144.3° | 145.7° |
| C15 | C16 | C13 | N23 | 144.4° | 180.0° |
| C15 | C16 | C13 | O24 | 34.2° | 0.0° |
| C16 | C15 | H5 | H6 | 144.7° | 145.7° |
| C16 | C13 | N23 | O24 | 178.5° | 180.0° |
| C16 | C13 | N23 | C2 | 171.0° | 180.0° |
| C13 | C16 | C15 | H5 | 140.2° | 145.1° |
| C13 | C16 | C15 | H6 | 0.8° | 0.0° |
| C13 | C16 | C14 | H10 | 0.6° | 0.0° |
| C13 | C16 | C14 | H11 | 140.4° | 145.0° |
| C16 | C13 | N23 | H13 | 9.0° | 0.0° |
| C13 | N23 | C2 | H13 | 180.0° | 179.9° |
| C13 | N23 | C2 | N17 | 172.3° | 180.0° |
| C13 | N23 | C2 | C1 | 7.3° | 0.1° |
| N23 | C13 | C16 | H12 | 0.1° | 34.3° |
| O24 | C13 | N23 | C2 | 10.5° | 0.1° |
| O24 | C13 | C16 | H12 | 178.5° | 145.7° |
| O24 | C13 | N23 | H13 | 169.5° | 180.0° |
| N23 | C2 | N17 | C1 | 179.7° | 179.9° |
| N23 | C2 | N17 | C3 | 179.5° | 180.0° |
| N23 | C2 | C1 | N21 | 179.7° | 179.9° |
| N23 | C2 | C1 | H7 | 0.3° | 0.1° |
| N17 | C2 | C1 | N21 | 0.0° | 0.0° |
| C2 | N17 | C3 | N21 | 0.3° | 0.0° |
| C2 | N17 | C3 | C6 | 179.6° | 180.0° |
| N17 | C2 | C1 | H7 | 180.0° | 180.0° |
| N17 | C2 | N23 | H13 | 7.7° | 0.1° |
| C1 | C2 | N17 | C3 | 0.2° | 0.1° |
| C2 | C1 | N21 | H7 | 180.0° | 179.9° |
| C2 | C1 | N21 | C3 | 0.2° | 0.0° |
| C2 | C1 | N21 | N20 | 179.9° | 179.5° |
| C1 | C2 | N23 | H13 | 172.7° | 180.0° |
| N17 | C3 | N21 | C1 | 0.3° | 0.0° |
| N17 | C3 | N21 | C6 | 179.9° | 179.9° |
| N17 | C3 | N21 | N20 | 180.0° | 179.5° |
| N17 | C3 | C6 | C8 | 179.7° | 180.0° |
| N17 | C3 | C6 | H1 | 0.2° | 0.4° |
| C1 | N21 | C3 | N20 | 179.6° | 179.6° |
| C1 | N21 | C3 | C6 | 179.6° | 179.9° |
| C1 | N21 | N20 | C12 | 179.3° | 179.9° |
| C10 | C9 | C7 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H4 | 180.0° | 179.5° |
| C10 | C9 | C7 | C4 | 0.0° | 0.0° |
| C9 | C10 | C11 | N22 | 0.1° | 0.5° |
| C10 | C9 | C7 | H2 | 180.0° | 179.9° |
| C9 | C10 | C11 | H9 | 179.8° | 179.6° |
| C7 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C7 | C4 | H2 | 180.0° | 179.9° |
| C9 | C7 | C4 | N22 | 0.1° | 0.0° |
| C9 | C7 | C4 | N18 | 179.8° | 179.7° |
| C7 | C9 | C10 | H4 | 179.9° | 179.8° |
| N21 | C3 | C6 | C8 | 0.1° | 0.1° |
| C3 | N21 | N20 | C12 | 0.3° | 0.7° |
| N21 | C3 | C6 | H1 | 179.9° | 179.7° |
| C3 | N21 | C1 | H7 | 179.8° | 179.9° |
| C6 | C3 | N21 | N20 | 0.1° | 0.4° |
| C3 | C6 | C8 | H1 | 180.0° | 179.6° |
| C3 | C6 | C8 | C12 | 0.1° | 0.3° |
| C3 | C6 | C8 | H3 | 179.9° | 179.7° |
| C10 | C11 | N22 | H9 | 180.0° | 179.9° |
| C10 | C11 | N22 | C4 | 0.3° | 0.5° |
| C10 | C11 | N22 | C5 | 180.0° | 179.6° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C7 | C4 | N22 | C11 | 0.3° | 0.3° |
| C7 | C4 | N22 | N18 | 180.0° | 179.7° |
| C7 | C4 | N22 | C5 | 180.0° | 179.8° |
| C7 | C4 | N18 | N19 | 180.0° | 179.7° |
| C4 | C7 | C9 | H8 | 180.0° | 180.0° |
| N21 | N20 | C12 | C8 | 0.3° | 0.5° |
| N21 | N20 | C12 | S25 | 179.8° | 179.5° |
| N20 | N21 | C1 | H7 | 0.1° | 0.6° |
| C6 | C8 | C12 | N20 | 0.1° | 0.0° |
| C6 | C8 | C12 | H3 | 180.0° | 180.0° |
| C6 | C8 | C12 | S25 | 180.0° | 180.0° |
| C11 | N22 | C4 | C5 | 179.8° | 179.9° |
| C11 | N22 | C4 | N18 | 179.7° | 180.0° |
| C11 | N22 | C5 | N19 | 179.7° | 180.0° |
| C11 | N22 | C5 | S25 | 0.1° | 0.1° |
| N22 | C11 | C10 | H4 | 179.8° | 179.9° |
| N22 | C4 | N18 | N19 | 0.0° | 0.0° |
| C4 | N22 | C5 | N19 | 0.1° | 0.1° |
| C4 | N22 | C5 | S25 | 179.9° | 180.0° |
| N22 | C4 | C7 | H2 | 179.9° | 179.9° |
| C4 | N22 | C11 | H9 | 179.7° | 179.6° |
| N18 | C4 | N22 | C5 | 0.1° | 0.1° |
| C4 | N18 | N19 | C5 | 0.0° | 0.0° |
| N18 | C4 | C7 | H2 | 0.2° | 0.3° |
| N20 | C12 | C8 | S25 | 179.9° | 180.0° |
| N20 | C12 | S25 | C5 | 100.3° | 0.0° |
| N20 | C12 | C8 | H3 | 179.9° | 180.0° |
| N22 | C5 | N19 | N18 | 0.1° | 0.0° |
| N22 | C5 | S25 | C12 | 71.2° | 179.9° |
| N22 | C5 | N19 | S25 | 179.8° | 179.9° |
| C5 | N22 | C11 | H9 | 0.0° | 0.3° |
| C8 | C12 | S25 | C5 | 79.8° | 180.0° |
| C12 | C8 | C6 | H1 | 179.9° | 179.9° |
| N18 | N19 | C5 | S25 | 179.8° | 180.0° |
| C12 | S25 | C5 | N19 | 109.1° | 0.0° |
| S25 | C12 | C8 | H3 | 0.0° | 0.0° |
| H1 | C6 | C8 | H3 | 0.1° | 0.1° |
| H2 | C7 | C9 | H8 | 0.0° | 0.0° |
| H4 | C10 | C9 | H8 | 0.0° | 0.3° |
| H4 | C10 | C11 | H9 | 0.2° | 0.1° |
| H5 | C15 | C14 | H10 | 141.1° | 145.0° |
| H5 | C15 | C14 | H11 | 0.0° | 0.0° |
| H5 | C15 | C16 | H12 | 4.2° | 0.0° |
| H6 | C15 | C14 | H10 | 0.0° | 0.0° |
| H6 | C15 | C14 | H11 | 141.0° | 145.0° |
| H6 | C15 | C16 | H12 | 145.2° | 145.0° |
| H10 | C14 | C16 | H12 | 145.2° | 145.0° |
| H11 | C14 | C16 | H12 | 4.2° | 0.0° |
