84P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | C16 | sing | 1.51Å | 1.48Å | |
| C16 | O31 | doub | 1.21Å | 1.22Å | |
| C16 | N30 | sing | 1.35Å | 1.39Å | |
| N30 | C11 | sing | 1.40Å | 1.40Å | |
| C20 | N28 | sing | 1.46Å | 1.45Å | |
| N28 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| N28 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
| C11 | N24 | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| N24 | C12 | doub | 1.33Å | 1.31Å | Aromatic |
| N22 | C4 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | N27 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.44Å | |
| C1 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | N27 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N27 | N26 | sing | 1.40Å | 1.35Å | Aromatic |
| C2 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.34Å | Aromatic |
| C3 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | N23 | sing | 1.35Å | 1.37Å | Aromatic |
| N26 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| C10 | N29 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.49Å | Aromatic |
| N23 | N25 | doub | 1.29Å | 1.33Å | Aromatic |
| C15 | C21 | sing | 1.51Å | 1.50Å | |
| N29 | N25 | sing | 1.40Å | 1.34Å | Aromatic |
| N29 | C21 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N30 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C19 | 60.0° | 60.0° |
| C17 | C18 | C19 | 60.0° | 60.0° |
| C18 | C17 | H5 | 120.0° | 117.5° |
| C18 | C17 | H6 | 120.0° | 117.5° |
| C17 | C18 | H16 | 120.0° | 117.4° |
| C17 | C18 | H17 | 120.0° | 117.4° |
| C17 | C19 | C18 | 60.0° | 60.0° |
| C17 | C19 | C16 | 121.1° | 117.5° |
| C19 | C17 | H5 | 120.0° | 117.4° |
| C19 | C17 | H6 | 120.0° | 117.5° |
| C17 | C19 | H18 | 114.6° | 117.4° |
| C18 | C19 | C16 | 120.5° | 117.5° |
| C19 | C18 | H16 | 120.0° | 117.5° |
| C19 | C18 | H17 | 120.0° | 117.5° |
| C18 | C19 | H18 | 114.6° | 117.4° |
| C19 | C16 | O31 | 120.1° | 120.0° |
| C19 | C16 | N30 | 113.6° | 120.0° |
| C16 | C19 | H18 | 115.1° | 115.6° |
| O31 | C16 | N30 | 126.3° | 120.0° |
| C16 | N30 | C11 | 125.0° | 120.0° |
| C16 | N30 | H19 | 117.5° | 120.0° |
| N30 | C11 | N24 | 122.1° | 125.7° |
| N30 | C11 | C6 | 128.0° | 125.8° |
| C11 | N30 | H19 | 117.5° | 120.0° |
| C20 | N28 | C5 | 126.3° | 125.9° |
| C20 | N28 | N22 | 119.0° | 125.9° |
| N28 | C20 | H7 | 109.5° | 109.5° |
| N28 | C20 | H8 | 109.5° | 109.5° |
| N28 | C20 | H9 | 109.4° | 109.5° |
| C5 | N28 | N22 | 114.7° | 108.2° |
| N28 | C5 | C8 | 105.5° | 107.6° |
| N28 | C5 | H2 | 127.3° | 126.2° |
| N28 | N22 | C4 | 102.9° | 108.6° |
| N24 | C11 | C6 | 109.9° | 108.4° |
| C11 | N24 | C12 | 106.0° | 109.1° |
| C11 | C6 | N27 | 105.6° | 107.2° |
| C11 | C6 | H3 | 127.2° | 126.4° |
| C5 | C8 | C4 | 103.8° | 107.6° |
| C5 | C8 | C7 | 126.6° | 126.2° |
| C8 | C5 | H2 | 127.3° | 126.2° |
| N24 | C12 | N27 | 111.0° | 108.1° |
| N24 | C12 | C13 | 132.4° | 132.7° |
| N22 | C4 | C8 | 113.1° | 108.1° |
| N22 | C4 | H1 | 123.5° | 126.0° |
| C6 | N27 | C12 | 107.4° | 107.2° |
| C6 | N27 | N26 | 125.5° | 132.9° |
| N27 | C6 | H3 | 127.2° | 126.5° |
| C4 | C8 | C7 | 129.5° | 126.2° |
| C8 | C4 | H1 | 123.5° | 126.0° |
| C8 | C7 | C1 | 120.8° | 119.9° |
| C8 | C7 | C3 | 118.2° | 119.9° |
| C7 | C1 | C2 | 121.8° | 120.7° |
| C1 | C7 | C3 | 121.0° | 120.2° |
| C7 | C1 | H12 | 119.1° | 119.7° |
| C1 | C2 | C9 | 117.8° | 120.1° |
| C2 | C1 | H12 | 119.1° | 119.7° |
| C1 | C2 | H13 | 121.1° | 119.9° |
| N27 | C12 | C13 | 116.6° | 119.2° |
| C12 | N27 | N26 | 127.1° | 120.0° |
| C12 | C13 | C14 | 120.1° | 119.2° |
| C12 | C13 | H4 | 120.0° | 120.4° |
| C7 | C3 | C10 | 116.9° | 119.6° |
| C7 | C3 | H14 | 121.5° | 120.2° |
| N27 | N26 | C15 | 115.4° | 120.6° |
| C2 | C9 | C10 | 119.9° | 119.4° |
| C2 | C9 | N23 | 130.7° | 132.9° |
| C9 | C2 | H13 | 121.1° | 120.0° |
| C13 | C14 | C15 | 117.2° | 120.2° |
| C14 | C13 | H4 | 120.0° | 120.4° |
| C13 | C14 | H15 | 121.3° | 119.9° |
| C3 | C10 | C9 | 122.6° | 120.1° |
| C3 | C10 | N29 | 134.4° | 133.9° |
| C10 | C3 | H14 | 121.6° | 120.2° |
| C10 | C9 | N23 | 109.4° | 107.7° |
| C9 | C10 | N29 | 102.9° | 106.0° |
| C9 | N23 | N25 | 108.3° | 110.3° |
| N26 | C15 | C14 | 123.7° | 120.9° |
| N26 | C15 | C21 | 118.5° | 119.6° |
| C10 | N29 | N25 | 111.9° | 106.5° |
| C10 | N29 | C21 | 127.9° | 126.7° |
| C14 | C15 | C21 | 117.8° | 119.5° |
| C15 | C14 | H15 | 121.4° | 119.9° |
| N23 | N25 | N29 | 107.4° | 109.5° |
| C15 | C21 | N29 | 103.2° | 109.4° |
| C15 | C21 | H10 | 111.0° | 109.5° |
| C15 | C21 | H11 | 111.0° | 109.5° |
| N25 | N29 | C21 | 120.1° | 126.8° |
| N29 | C21 | H10 | 111.0° | 109.5° |
| N29 | C21 | H11 | 111.0° | 109.4° |
| H5 | C17 | H6 | 109.5° | 115.6° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C19 | H5 | 109.5° | 107.5° |
| C18 | C17 | C19 | H6 | 109.5° | 107.5° |
| C17 | C18 | C19 | H16 | 109.4° | 107.4° |
| C17 | C18 | C19 | H17 | 109.5° | 107.4° |
| C18 | C17 | C19 | C16 | 109.6° | 107.5° |
| C18 | C17 | H5 | H6 | 144.8° | 145.8° |
| C17 | C18 | H16 | H17 | 144.7° | 145.6° |
| C18 | C17 | C19 | H18 | 105.3° | 107.5° |
| C17 | C19 | C16 | H18 | 144.9° | 145.7° |
| C17 | C19 | C16 | O31 | 31.6° | 0.0° |
| C17 | C19 | C16 | N30 | 149.7° | 180.0° |
| C19 | C17 | H5 | H6 | 144.7° | 145.7° |
| C18 | C19 | C16 | H18 | 143.9° | 145.7° |
| C18 | C19 | C16 | O31 | 39.6° | 68.6° |
| C18 | C19 | C16 | N30 | 139.1° | 111.3° |
| C19 | C18 | H16 | H17 | 144.8° | 145.8° |
| C19 | C16 | O31 | N30 | 178.6° | 180.0° |
| C19 | C16 | N30 | C11 | 162.6° | 180.0° |
| C16 | C19 | C17 | H5 | 0.1° | 0.0° |
| C16 | C19 | C17 | H6 | 140.9° | 145.0° |
| C16 | C19 | C18 | H16 | 139.9° | 145.1° |
| C16 | C19 | C18 | H17 | 1.2° | 0.1° |
| C19 | C16 | N30 | H19 | 17.4° | 0.0° |
| O31 | C16 | N30 | C11 | 18.7° | 0.1° |
| O31 | C16 | C19 | H18 | 176.4° | 145.7° |
| O31 | C16 | N30 | H19 | 161.2° | 180.0° |
| C16 | N30 | C11 | H19 | 180.0° | 179.9° |
| C16 | N30 | C11 | N24 | 161.7° | 180.0° |
| C16 | N30 | C11 | C6 | 18.3° | 0.1° |
| N30 | C16 | C19 | H18 | 4.8° | 34.3° |
| N30 | C11 | N24 | C6 | 180.0° | 180.0° |
| N30 | C11 | N24 | C12 | 179.8° | 180.0° |
| N30 | C11 | C6 | N27 | 180.0° | 180.0° |
| N30 | C11 | C6 | H3 | 0.0° | 0.2° |
| C20 | N28 | C5 | N22 | 179.3° | 180.0° |
| C20 | N28 | C5 | C8 | 179.9° | 180.0° |
| C20 | N28 | N22 | C4 | 180.0° | 179.8° |
| C20 | N28 | C5 | H2 | 0.1° | 0.2° |
| N28 | C20 | H7 | H8 | 120.0° | 120.0° |
| N28 | C20 | H7 | H9 | 120.0° | 120.1° |
| N28 | C20 | H8 | H9 | 120.0° | 120.1° |
| N28 | C5 | C8 | H2 | 180.0° | 179.8° |
| C5 | N28 | N22 | C4 | 0.6° | 0.2° |
| N28 | C5 | C8 | C4 | 0.3° | 0.2° |
| N28 | C5 | C8 | C7 | 178.8° | 179.8° |
| C5 | N28 | C20 | H7 | 179.3° | 90.1° |
| C5 | N28 | C20 | H8 | 60.7° | 150.0° |
| C5 | N28 | C20 | H9 | 59.3° | 29.9° |
| N22 | N28 | C5 | C8 | 0.6° | 0.0° |
| N28 | N22 | C4 | C8 | 0.4° | 0.3° |
| N28 | N22 | C4 | H1 | 179.6° | 180.0° |
| N22 | N28 | C5 | H2 | 179.4° | 179.8° |
| N22 | N28 | C20 | H7 | 0.0° | 89.9° |
| N22 | N28 | C20 | H8 | 120.0° | 30.0° |
| N22 | N28 | C20 | H9 | 120.0° | 150.1° |
| N24 | C11 | C6 | N27 | 0.0° | 0.0° |
| C11 | N24 | C12 | N27 | 0.3° | 0.0° |
| C11 | N24 | C12 | C13 | 179.5° | 180.0° |
| N24 | C11 | C6 | H3 | 180.0° | 179.7° |
| N24 | C11 | N30 | H19 | 18.3° | 0.1° |
| C6 | C11 | N24 | C12 | 0.2° | 0.0° |
| C11 | C6 | N27 | H3 | 180.0° | 179.8° |
| C11 | C6 | N27 | C12 | 0.2° | 0.0° |
| C11 | C6 | N27 | N26 | 179.4° | 179.7° |
| C6 | C11 | N30 | H19 | 161.6° | 180.0° |
| C5 | C8 | C4 | N22 | 0.1° | 0.3° |
| C5 | C8 | C4 | C7 | 178.4° | 180.0° |
| C5 | C8 | C7 | C1 | 6.5° | 0.3° |
| C5 | C8 | C7 | C3 | 175.3° | 180.0° |
| C5 | C8 | C4 | H1 | 179.9° | 180.0° |
| N24 | C12 | N27 | C6 | 0.4° | 0.0° |
| N24 | C12 | N27 | C13 | 179.9° | 180.0° |
| N24 | C12 | N27 | N26 | 179.5° | 179.8° |
| N24 | C12 | C13 | C14 | 179.8° | 180.0° |
| N24 | C12 | C13 | H4 | 0.3° | 0.2° |
| N22 | C4 | C8 | H1 | 180.0° | 179.7° |
| N22 | C4 | C8 | C7 | 178.3° | 179.7° |
| C6 | N27 | C12 | N26 | 179.2° | 179.7° |
| C6 | N27 | C12 | C13 | 179.5° | 180.0° |
| C6 | N27 | N26 | C15 | 179.6° | 180.0° |
| C4 | C8 | C7 | C1 | 171.5° | 179.7° |
| C4 | C8 | C7 | C3 | 6.6° | 0.0° |
| C4 | C8 | C5 | H2 | 179.7° | 180.0° |
| C8 | C7 | C1 | C3 | 178.1° | 179.7° |
| C8 | C7 | C1 | C2 | 177.8° | 179.7° |
| C8 | C7 | C3 | C10 | 178.4° | 180.0° |
| C7 | C8 | C4 | H1 | 1.7° | 0.0° |
| C7 | C8 | C5 | H2 | 1.2° | 0.0° |
| C8 | C7 | C1 | H12 | 2.2° | 0.3° |
| C8 | C7 | C3 | H14 | 1.6° | 0.1° |
| C7 | C1 | C2 | H12 | 180.0° | 180.0° |
| C7 | C1 | C2 | C9 | 0.5° | 0.0° |
| C1 | C7 | C3 | C10 | 0.3° | 0.3° |
| C7 | C1 | C2 | H13 | 179.5° | 180.0° |
| C1 | C7 | C3 | H14 | 179.8° | 179.8° |
| C2 | C1 | C7 | C3 | 0.3° | 0.0° |
| C1 | C2 | C9 | H13 | 180.0° | 180.0° |
| C1 | C2 | C9 | C10 | 0.1° | 0.2° |
| C1 | C2 | C9 | N23 | 179.8° | 180.0° |
| N27 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | N27 | N26 | C15 | 0.6° | 0.3° |
| C12 | N27 | C6 | H3 | 179.8° | 179.7° |
| N27 | C12 | C13 | H4 | 179.9° | 179.8° |
| C13 | C12 | N27 | N26 | 0.4° | 0.2° |
| C12 | C13 | C14 | H4 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H15 | 179.9° | 179.8° |
| C7 | C3 | C10 | H14 | 180.0° | 180.0° |
| C7 | C3 | C10 | C9 | 0.6° | 0.5° |
| C7 | C3 | C10 | N29 | 179.5° | 179.7° |
| C3 | C7 | C1 | H12 | 179.7° | 180.0° |
| N27 | N26 | C15 | C14 | 0.6° | 0.2° |
| N27 | N26 | C15 | C21 | 179.4° | 179.8° |
| N26 | N27 | C6 | H3 | 0.6° | 0.0° |
| C2 | C9 | C10 | C3 | 0.4° | 0.5° |
| C2 | C9 | C10 | N23 | 179.9° | 179.8° |
| C2 | C9 | C10 | N29 | 179.6° | 179.9° |
| C2 | C9 | N23 | N25 | 179.9° | 180.0° |
| C9 | C2 | C1 | H12 | 179.5° | 180.0° |
| C13 | C14 | C15 | N26 | 0.4° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C21 | 179.2° | 180.0° |
| C3 | C10 | C9 | N29 | 179.2° | 179.4° |
| C3 | C10 | C9 | N23 | 179.7° | 179.7° |
| C3 | C10 | N29 | N25 | 179.6° | 179.6° |
| C3 | C10 | N29 | C21 | 3.2° | 0.0° |
| C10 | C9 | N23 | N25 | 0.2° | 0.2° |
| C9 | C10 | N29 | N25 | 0.6° | 0.3° |
| C9 | C10 | N29 | C21 | 177.8° | 179.3° |
| C10 | C9 | C2 | H13 | 179.8° | 179.8° |
| C9 | C10 | C3 | H14 | 179.4° | 179.5° |
| N23 | C9 | C10 | N29 | 0.5° | 0.3° |
| C9 | N23 | N25 | N29 | 0.2° | 0.0° |
| N23 | C9 | C2 | H13 | 0.3° | 0.0° |
| N26 | C15 | C14 | C21 | 178.8° | 180.0° |
| N26 | C15 | C21 | N29 | 99.6° | 0.1° |
| N26 | C15 | C21 | H10 | 141.4° | 119.9° |
| N26 | C15 | C21 | H11 | 19.4° | 120.0° |
| N26 | C15 | C14 | H15 | 179.6° | 179.9° |
| C10 | N29 | N25 | N23 | 0.5° | 0.2° |
| C10 | N29 | C21 | C15 | 75.3° | 90.0° |
| C10 | N29 | N25 | C21 | 177.4° | 179.6° |
| C10 | N29 | C21 | H10 | 165.7° | 30.0° |
| C10 | N29 | C21 | H11 | 43.7° | 150.1° |
| N29 | C10 | C3 | H14 | 0.6° | 0.4° |
| C14 | C15 | C21 | N29 | 79.3° | 180.0° |
| C15 | C14 | C13 | H4 | 179.9° | 180.0° |
| C14 | C15 | C21 | H10 | 39.7° | 60.1° |
| C14 | C15 | C21 | H11 | 161.7° | 60.0° |
| N23 | N25 | N29 | C21 | 177.9° | 179.4° |
| C15 | C21 | N29 | N25 | 101.7° | 90.5° |
| C15 | C21 | N29 | H10 | 119.0° | 120.0° |
| C15 | C21 | N29 | H11 | 119.0° | 120.0° |
| C15 | C21 | H10 | H11 | 122.9° | 120.0° |
| C21 | C15 | C14 | H15 | 0.8° | 0.0° |
| N25 | N29 | C21 | H10 | 17.3° | 149.6° |
| N25 | N29 | C21 | H11 | 139.3° | 29.5° |
| N29 | C21 | H10 | H11 | 122.9° | 120.0° |
| H4 | C13 | C14 | H15 | 0.1° | 0.0° |
| H5 | C17 | C18 | H16 | 141.1° | 145.1° |
| H5 | C17 | C18 | H17 | 0.0° | 0.1° |
| H5 | C17 | C19 | H18 | 145.2° | 145.0° |
| H6 | C17 | C18 | H16 | 0.0° | 0.0° |
| H6 | C17 | C18 | H17 | 141.1° | 145.0° |
| H6 | C17 | C19 | H18 | 4.1° | 0.1° |
| H7 | C20 | H8 | H9 | 120.0° | 119.9° |
| H12 | C1 | C2 | H13 | 0.5° | 0.0° |
| H16 | C18 | C19 | H18 | 4.2° | 0.0° |
| H17 | C18 | C19 | H18 | 145.3° | 145.1° |
