95N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N22 | C20 | sing | 1.40Å | 1.36Å | |
| C20 | N21 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | N19 | doub | 1.31Å | 1.34Å | Aromatic |
| N21 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.34Å | Aromatic |
| C17 | N14 | sing | 1.38Å | 1.38Å | |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| N14 | C13 | sing | 1.47Å | 1.45Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| BR7 | C2 | sing | 1.89Å | 1.87Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N10 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.47Å | 1.49Å | |
| N10 | C23 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N18 | H22 | sing | 0.97Å | 1.00Å | |
| N22 | H23 | sing | 0.97Å | 1.00Å | |
| N22 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C20 | N21 | 123.8° | 125.5° |
| N22 | C20 | N19 | 122.5° | 125.6° |
| C20 | N22 | H23 | 109.5° | 120.1° |
| C20 | N22 | H24 | 109.5° | 119.9° |
| N21 | C20 | N19 | 113.7° | 109.0° |
| C20 | N21 | C17 | 102.4° | 109.6° |
| C20 | N19 | N18 | 105.0° | 107.0° |
| N21 | C17 | N18 | 114.2° | 108.0° |
| N21 | C17 | N14 | 122.2° | 126.0° |
| N19 | N18 | C17 | 104.5° | 106.4° |
| N19 | N18 | H22 | 127.7° | 126.8° |
| N18 | C17 | N14 | 123.2° | 126.0° |
| C17 | N18 | H22 | 127.7° | 126.8° |
| C17 | N14 | C15 | 112.3° | 111.0° |
| C17 | N14 | C13 | 113.3° | 111.0° |
| N14 | C15 | C16 | 111.3° | 109.6° |
| C15 | N14 | C13 | 114.2° | 111.2° |
| N14 | C15 | H18 | 109.0° | 109.4° |
| N14 | C15 | H19 | 109.0° | 109.4° |
| C15 | C16 | C11 | 108.8° | 109.3° |
| C16 | C15 | H18 | 109.0° | 109.5° |
| C16 | C15 | H19 | 109.0° | 109.5° |
| C15 | C16 | H20 | 109.7° | 109.5° |
| C15 | C16 | H21 | 109.6° | 109.5° |
| N14 | C13 | C12 | 109.2° | 109.5° |
| N14 | C13 | H16 | 109.6° | 109.5° |
| N14 | C13 | H17 | 109.5° | 109.5° |
| C6 | C1 | C2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C1 | C2 | BR7 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C16 | C11 | C12 | 108.1° | 109.2° |
| C16 | C11 | N10 | 110.5° | 109.5° |
| C16 | C11 | H13 | 108.6° | 109.6° |
| C11 | C16 | H20 | 109.6° | 109.5° |
| C11 | C16 | H21 | 109.6° | 109.6° |
| C6 | C5 | C8 | 121.6° | 120.0° |
| C6 | C5 | C4 | 118.2° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| BR7 | C2 | C3 | 120.5° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H4 | 120.1° | 120.1° |
| C13 | C12 | C11 | 109.9° | 109.3° |
| C13 | C12 | H14 | 109.4° | 109.5° |
| C13 | C12 | H15 | 109.4° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.4° |
| C8 | C5 | C4 | 120.1° | 120.0° |
| C5 | C8 | C9 | 111.4° | 109.5° |
| C5 | C8 | H5 | 109.0° | 109.5° |
| C5 | C8 | H6 | 109.0° | 109.5° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C5 | C4 | H3 | 119.3° | 120.0° |
| C12 | C11 | N10 | 112.2° | 109.5° |
| C12 | C11 | H13 | 108.4° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C11 | C12 | H15 | 109.3° | 109.5° |
| C11 | N10 | C9 | 113.9° | 111.0° |
| C11 | N10 | C23 | 111.4° | 111.0° |
| N10 | C11 | H13 | 109.0° | 109.5° |
| C8 | C9 | N10 | 114.2° | 109.4° |
| C9 | C8 | H5 | 109.0° | 109.5° |
| C9 | C8 | H6 | 109.0° | 109.5° |
| C8 | C9 | H7 | 108.3° | 109.5° |
| C8 | C9 | H8 | 108.3° | 109.5° |
| C3 | C4 | H3 | 119.3° | 120.0° |
| C4 | C3 | H4 | 120.0° | 119.9° |
| C9 | N10 | C23 | 109.1° | 111.0° |
| N10 | C9 | H7 | 108.3° | 109.5° |
| N10 | C9 | H8 | 108.3° | 109.4° |
| N10 | C23 | H10 | 109.5° | 109.5° |
| N10 | C23 | H11 | 109.5° | 109.5° |
| N10 | C23 | H12 | 109.4° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H23 | N22 | H24 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C20 | N21 | N19 | 178.3° | 179.6° |
| N22 | C20 | N21 | C17 | 180.0° | 180.0° |
| N22 | C20 | N19 | N18 | 178.2° | 179.9° |
| C20 | N22 | H23 | H24 | 120.0° | 179.9° |
| N21 | C20 | N19 | N18 | 0.0° | 0.2° |
| C20 | N21 | C17 | N18 | 3.0° | 0.4° |
| C20 | N21 | C17 | N14 | 176.3° | 179.8° |
| N21 | C20 | N22 | H23 | 0.0° | 0.1° |
| N21 | C20 | N22 | H24 | 120.0° | 180.0° |
| N19 | C20 | N21 | C17 | 1.7° | 0.4° |
| C20 | N19 | N18 | C17 | 1.8° | 0.0° |
| C20 | N19 | N18 | H22 | 178.2° | 180.0° |
| N19 | C20 | N22 | H23 | 178.1° | 179.5° |
| N19 | C20 | N22 | H24 | 58.1° | 0.4° |
| N21 | C17 | N18 | N19 | 3.1° | 0.3° |
| N21 | C17 | N18 | N14 | 173.2° | 179.7° |
| N21 | C17 | N14 | C15 | 63.1° | 124.5° |
| N21 | C17 | N14 | C13 | 165.6° | 0.3° |
| N21 | C17 | N18 | H22 | 176.9° | 179.8° |
| N19 | N18 | C17 | H22 | 180.0° | 179.9° |
| N19 | N18 | C17 | N14 | 176.3° | 180.0° |
| N18 | C17 | N14 | C15 | 124.2° | 55.8° |
| N18 | C17 | N14 | C13 | 7.1° | 180.0° |
| C17 | N14 | C15 | C13 | 130.8° | 124.1° |
| C17 | N14 | C15 | C16 | 171.8° | 174.2° |
| C17 | N14 | C13 | C12 | 172.7° | 174.2° |
| C17 | N14 | C13 | H16 | 67.3° | 54.2° |
| C17 | N14 | C13 | H17 | 52.8° | 65.9° |
| C17 | N14 | C15 | H18 | 51.6° | 54.1° |
| C17 | N14 | C15 | H19 | 67.9° | 65.8° |
| N14 | C17 | N18 | H22 | 3.7° | 0.1° |
| N14 | C15 | C16 | H18 | 120.2° | 120.0° |
| N14 | C15 | C16 | H19 | 120.3° | 120.0° |
| N14 | C15 | C16 | C11 | 57.1° | 59.2° |
| C15 | N14 | C13 | C12 | 56.9° | 61.7° |
| C15 | N14 | C13 | H16 | 63.0° | 178.3° |
| C15 | N14 | C13 | H17 | 176.9° | 58.3° |
| N14 | C15 | H18 | H19 | 119.2° | 119.9° |
| N14 | C15 | C16 | H20 | 62.8° | 179.1° |
| N14 | C15 | C16 | H21 | 177.0° | 60.8° |
| C16 | C15 | N14 | C13 | 57.4° | 61.7° |
| C15 | C16 | C11 | H20 | 119.9° | 119.9° |
| C15 | C16 | C11 | H21 | 119.9° | 120.0° |
| C15 | C16 | C11 | C12 | 58.7° | 57.7° |
| C15 | C16 | C11 | N10 | 178.2° | 177.5° |
| C15 | C16 | C11 | H13 | 58.8° | 62.3° |
| C16 | C15 | H18 | H19 | 119.2° | 120.0° |
| C15 | C16 | H20 | H21 | 120.3° | 120.1° |
| N14 | C13 | C12 | H16 | 120.0° | 120.0° |
| N14 | C13 | C12 | H17 | 119.9° | 120.0° |
| N14 | C13 | C12 | C11 | 57.9° | 59.2° |
| N14 | C13 | C12 | H14 | 178.0° | 60.8° |
| N14 | C13 | C12 | H15 | 62.1° | 179.1° |
| N14 | C13 | H16 | H17 | 120.1° | 120.0° |
| C13 | N14 | C15 | H18 | 177.6° | 178.2° |
| C13 | N14 | C15 | H19 | 62.9° | 58.3° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | BR7 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.3° |
| C1 | C6 | C5 | C8 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | BR7 | C3 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 0.9° | 0.6° |
| C2 | C1 | C6 | H2 | 179.2° | 180.0° |
| C1 | C2 | C3 | H4 | 179.1° | 179.7° |
| C16 | C11 | C12 | C13 | 60.1° | 57.7° |
| C16 | C11 | C12 | N10 | 122.0° | 119.9° |
| C16 | C11 | C12 | H13 | 117.5° | 120.0° |
| C16 | C11 | N10 | H13 | 119.2° | 120.2° |
| C16 | C11 | N10 | C9 | 60.8° | 60.4° |
| C16 | C11 | N10 | C23 | 175.3° | 175.7° |
| C16 | C11 | C12 | H14 | 179.8° | 62.2° |
| C16 | C11 | C12 | H15 | 60.0° | 177.6° |
| C11 | C16 | C15 | H18 | 177.3° | 179.2° |
| C11 | C16 | C15 | H19 | 63.2° | 60.8° |
| C11 | C16 | H20 | H21 | 120.3° | 120.1° |
| C6 | C5 | C8 | C4 | 176.2° | 180.0° |
| C6 | C5 | C8 | C9 | 62.4° | 90.0° |
| C6 | C5 | C4 | C3 | 2.8° | 0.3° |
| C5 | C6 | C1 | H1 | 179.1° | 180.0° |
| C6 | C5 | C4 | H3 | 177.2° | 180.0° |
| C6 | C5 | C8 | H5 | 177.3° | 150.0° |
| C6 | C5 | C8 | H6 | 57.8° | 30.0° |
| BR7 | C2 | C3 | C4 | 179.5° | 179.7° |
| BR7 | C2 | C1 | H1 | 0.6° | 0.0° |
| BR7 | C2 | C3 | H4 | 0.5° | 0.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.6° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 179.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.0° | 179.7° |
| C13 | C12 | C11 | H14 | 120.1° | 119.9° |
| C13 | C12 | C11 | H15 | 120.1° | 120.0° |
| C13 | C12 | C11 | N10 | 177.9° | 177.5° |
| C13 | C12 | C11 | H13 | 57.5° | 62.3° |
| C13 | C12 | H14 | H15 | 119.8° | 120.1° |
| C12 | C13 | H16 | H17 | 120.1° | 120.0° |
| C5 | C8 | C9 | H5 | 120.3° | 120.0° |
| C5 | C8 | C9 | H6 | 120.3° | 120.0° |
| C8 | C5 | C4 | C3 | 179.1° | 179.7° |
| C5 | C8 | C9 | N10 | 173.8° | 180.0° |
| C8 | C5 | C6 | H2 | 1.1° | 0.0° |
| C8 | C5 | C4 | H3 | 1.0° | 0.1° |
| C5 | C8 | H5 | H6 | 119.1° | 120.0° |
| C5 | C8 | C9 | H7 | 65.5° | 60.0° |
| C5 | C8 | C9 | H8 | 53.1° | 60.0° |
| C4 | C5 | C8 | C9 | 121.4° | 90.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 177.3° | 179.9° |
| C5 | C4 | C3 | H4 | 179.0° | 179.7° |
| C4 | C5 | C8 | H5 | 1.1° | 29.9° |
| C4 | C5 | C8 | H6 | 118.3° | 149.9° |
| C12 | C11 | N10 | H13 | 120.1° | 120.1° |
| C12 | C11 | N10 | C9 | 178.6° | 180.0° |
| C12 | C11 | N10 | C23 | 54.6° | 56.1° |
| C11 | C12 | H14 | H15 | 119.8° | 120.1° |
| C11 | C12 | C13 | H16 | 62.0° | 179.2° |
| C11 | C12 | C13 | H17 | 177.9° | 60.8° |
| C12 | C11 | C16 | H20 | 61.3° | 177.6° |
| C12 | C11 | C16 | H21 | 178.5° | 62.3° |
| C11 | N10 | C9 | C8 | 50.8° | 170.0° |
| C11 | N10 | C9 | C23 | 125.1° | 123.9° |
| C11 | N10 | C9 | H7 | 69.9° | 70.0° |
| C11 | N10 | C9 | H8 | 171.5° | 50.0° |
| C11 | N10 | C23 | H10 | 180.0° | 64.0° |
| C11 | N10 | C23 | H11 | 60.0° | 56.1° |
| C11 | N10 | C23 | H12 | 60.0° | 176.1° |
| N10 | C11 | C12 | H14 | 57.8° | 57.6° |
| N10 | C11 | C12 | H15 | 62.1° | 62.5° |
| N10 | C11 | C16 | H20 | 61.8° | 62.5° |
| N10 | C11 | C16 | H21 | 58.4° | 57.6° |
| C8 | C9 | N10 | H7 | 120.7° | 120.0° |
| C8 | C9 | N10 | H8 | 120.7° | 120.0° |
| C8 | C9 | N10 | C23 | 74.3° | 66.1° |
| C9 | C8 | H5 | H6 | 119.2° | 120.1° |
| C8 | C9 | H7 | H8 | 117.8° | 120.1° |
| N10 | C9 | C8 | H5 | 53.5° | 60.0° |
| N10 | C9 | C8 | H6 | 66.0° | 60.0° |
| N10 | C9 | H7 | H8 | 117.9° | 120.0° |
| C9 | N10 | C23 | H10 | 53.4° | 59.9° |
| C9 | N10 | C23 | H11 | 66.6° | 180.0° |
| C9 | N10 | C23 | H12 | 173.4° | 60.0° |
| C9 | N10 | C11 | H13 | 58.5° | 59.8° |
| C23 | N10 | C9 | H7 | 165.0° | 53.9° |
| C23 | N10 | C9 | H8 | 46.4° | 173.9° |
| N10 | C23 | H10 | H11 | 120.0° | 120.0° |
| N10 | C23 | H10 | H12 | 120.0° | 120.0° |
| N10 | C23 | H11 | H12 | 120.0° | 120.0° |
| C23 | N10 | C11 | H13 | 65.4° | 64.1° |
| H1 | C1 | C6 | H2 | 0.8° | 0.1° |
| H3 | C4 | C3 | H4 | 1.0° | 0.0° |
| H5 | C8 | C9 | H7 | 174.2° | 180.0° |
| H5 | C8 | C9 | H8 | 67.2° | 60.0° |
| H6 | C8 | C9 | H7 | 54.7° | 60.0° |
| H6 | C8 | C9 | H8 | 173.3° | 180.0° |
| H10 | C23 | H11 | H12 | 120.0° | 120.0° |
| H13 | C11 | C12 | H14 | 62.6° | 177.8° |
| H13 | C11 | C12 | H15 | 177.5° | 57.6° |
| H13 | C11 | C16 | H20 | 178.7° | 57.7° |
| H13 | C11 | C16 | H21 | 61.1° | 177.8° |
| H14 | C12 | C13 | H16 | 58.0° | 59.2° |
| H14 | C12 | C13 | H17 | 62.0° | 179.2° |
| H15 | C12 | C13 | H16 | 177.9° | 60.9° |
| H15 | C12 | C13 | H17 | 57.8° | 59.2° |
| H18 | C15 | C16 | H20 | 57.4° | 60.9° |
| H18 | C15 | C16 | H21 | 62.8° | 59.2° |
| H19 | C15 | C16 | H20 | 176.9° | 59.2° |
| H19 | C15 | C16 | H21 | 56.7° | 179.2° |
