P73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| BR1 | C06 | sing | 1.89Å | 1.94Å | |
| C06 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.45Å | |
| C19 | BR2 | sing | 1.89Å | 1.94Å | |
| O18 | C10 | doub | 1.22Å | 1.18Å | |
| N09 | C10 | sing | 1.35Å | 1.45Å | |
| C10 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.40Å | 1.46Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| N09 | H14 | sing | 0.97Å | 1.00Å | |
| N11 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.0° | 109.5° |
| C01 | C02 | C04 | 110.9° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C01 | C02 | H6 | 107.9° | 109.4° |
| C03 | C02 | C04 | 110.9° | 109.5° |
| C03 | C02 | H6 | 108.0° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.4° |
| C02 | C03 | H9 | 109.4° | 109.4° |
| C02 | C04 | C05 | 120.0° | 119.9° |
| C02 | C04 | C21 | 120.0° | 120.0° |
| C04 | C02 | H6 | 108.0° | 109.5° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C05 | C04 | C21 | 120.0° | 120.1° |
| C04 | C05 | H10 | 120.0° | 120.0° |
| C05 | C06 | BR1 | 120.0° | 120.0° |
| C05 | C06 | C08 | 119.9° | 119.9° |
| C06 | C05 | H10 | 120.0° | 120.0° |
| C04 | C21 | C19 | 119.9° | 120.1° |
| C04 | C21 | H13 | 120.1° | 120.0° |
| BR1 | C06 | C08 | 120.1° | 120.1° |
| C06 | C08 | C19 | 120.0° | 119.8° |
| C06 | C08 | N09 | 120.6° | 120.0° |
| C21 | C19 | C08 | 120.1° | 119.9° |
| C21 | C19 | BR2 | 120.3° | 120.1° |
| C19 | C21 | H13 | 120.0° | 119.9° |
| C19 | C08 | N09 | 119.4° | 120.1° |
| C08 | C19 | BR2 | 119.6° | 120.0° |
| C08 | N09 | C10 | 119.2° | 120.0° |
| C08 | N09 | H14 | 120.4° | 120.0° |
| O18 | C10 | N09 | 119.4° | 120.0° |
| O18 | C10 | N11 | 120.4° | 120.0° |
| N09 | C10 | N11 | 120.2° | 120.0° |
| C10 | N09 | H14 | 120.4° | 120.0° |
| C10 | N11 | C12 | 121.6° | 120.0° |
| C10 | N11 | H15 | 119.2° | 119.9° |
| N11 | C12 | C13 | 121.2° | 120.5° |
| N11 | C12 | C17 | 119.9° | 120.5° |
| C12 | N11 | H15 | 119.2° | 120.0° |
| C13 | C12 | C17 | 118.9° | 119.0° |
| C12 | C13 | N14 | 121.5° | 120.7° |
| C12 | C13 | H1 | 119.2° | 119.6° |
| C12 | C17 | C16 | 118.2° | 118.4° |
| C12 | C17 | H12 | 120.9° | 120.8° |
| C13 | N14 | C15 | 120.9° | 121.8° |
| N14 | C13 | H1 | 119.3° | 119.7° |
| C17 | C16 | C15 | 119.2° | 119.3° |
| C17 | C16 | H11 | 120.4° | 120.4° |
| C16 | C17 | H12 | 120.9° | 120.9° |
| N14 | C15 | C16 | 121.3° | 120.9° |
| N14 | C15 | H2 | 119.4° | 119.6° |
| C16 | C15 | H2 | 119.4° | 119.5° |
| C15 | C16 | H11 | 120.4° | 120.4° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C04 | 123.8° | 120.0° |
| C01 | C02 | C03 | H6 | 118.1° | 120.0° |
| C01 | C02 | C04 | H6 | 118.1° | 120.0° |
| C01 | C02 | C04 | C05 | 47.0° | 59.8° |
| C01 | C02 | C04 | C21 | 133.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 119.9° |
| C01 | C02 | C03 | H7 | 180.0° | 60.0° |
| C01 | C02 | C03 | H8 | 60.0° | 180.0° |
| C01 | C02 | C03 | H9 | 60.0° | 60.0° |
| C03 | C02 | C04 | H6 | 118.1° | 120.0° |
| C03 | C02 | C04 | C05 | 76.8° | 60.2° |
| C03 | C02 | C04 | C21 | 103.2° | 120.0° |
| C03 | C02 | C01 | H3 | 180.0° | 60.0° |
| C03 | C02 | C01 | H4 | 60.0° | 180.0° |
| C03 | C02 | C01 | H5 | 60.0° | 60.0° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | H7 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H9 | 120.0° | 119.9° |
| C02 | C04 | C05 | C21 | 180.0° | 179.8° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C02 | C04 | C21 | C19 | 180.0° | 179.7° |
| C04 | C02 | C01 | H3 | 56.2° | 180.0° |
| C04 | C02 | C01 | H4 | 63.7° | 59.9° |
| C04 | C02 | C01 | H5 | 176.2° | 60.0° |
| C04 | C02 | C03 | H7 | 56.2° | 60.0° |
| C04 | C02 | C03 | H8 | 176.2° | 60.0° |
| C04 | C02 | C03 | H9 | 63.8° | 180.0° |
| C02 | C04 | C05 | H10 | 0.0° | 0.0° |
| C02 | C04 | C21 | H13 | 0.0° | 0.1° |
| C04 | C05 | C06 | H10 | 180.0° | 180.0° |
| C04 | C05 | C06 | BR1 | 179.9° | 180.0° |
| C04 | C05 | C06 | C08 | 0.0° | 0.1° |
| C05 | C04 | C21 | C19 | 0.0° | 0.5° |
| C05 | C04 | C02 | H6 | 165.1° | 179.7° |
| C05 | C04 | C21 | H13 | 180.0° | 179.7° |
| C06 | C05 | C04 | C21 | 0.0° | 0.2° |
| C05 | C06 | BR1 | C08 | 179.9° | 179.9° |
| C05 | C06 | C08 | C19 | 0.1° | 0.1° |
| C05 | C06 | C08 | N09 | 179.9° | 180.0° |
| C04 | C21 | C19 | H13 | 180.0° | 179.8° |
| C04 | C21 | C19 | C08 | 0.0° | 0.5° |
| C04 | C21 | C19 | BR2 | 180.0° | 179.7° |
| C21 | C04 | C02 | H6 | 14.9° | 0.1° |
| C21 | C04 | C05 | H10 | 180.0° | 179.7° |
| BR1 | C06 | C08 | C19 | 180.0° | 180.0° |
| BR1 | C06 | C08 | N09 | 0.2° | 0.1° |
| BR1 | C06 | C05 | H10 | 0.1° | 0.1° |
| C06 | C08 | C19 | C21 | 0.1° | 0.2° |
| C06 | C08 | C19 | N09 | 179.8° | 180.0° |
| C06 | C08 | C19 | BR2 | 180.0° | 180.0° |
| C06 | C08 | N09 | C10 | 84.2° | 125.9° |
| C08 | C06 | C05 | H10 | 180.0° | 180.0° |
| C06 | C08 | N09 | H14 | 95.8° | 54.1° |
| C21 | C19 | C08 | BR2 | 179.9° | 179.8° |
| C21 | C19 | C08 | N09 | 179.9° | 179.8° |
| C19 | C08 | N09 | C10 | 95.5° | 54.1° |
| C08 | C19 | C21 | H13 | 180.0° | 179.7° |
| C19 | C08 | N09 | H14 | 84.5° | 125.9° |
| N09 | C08 | C19 | BR2 | 0.2° | 0.0° |
| C08 | N09 | C10 | O18 | 0.2° | 5.4° |
| C08 | N09 | C10 | H14 | 180.0° | 180.0° |
| C08 | N09 | C10 | N11 | 179.9° | 174.3° |
| BR2 | C19 | C21 | H13 | 0.0° | 0.0° |
| O18 | C10 | N09 | N11 | 179.9° | 179.7° |
| O18 | C10 | N11 | C12 | 0.0° | 6.1° |
| O18 | C10 | N09 | H14 | 179.8° | 174.6° |
| O18 | C10 | N11 | H15 | 180.0° | 174.0° |
| N09 | C10 | N11 | C12 | 179.9° | 173.7° |
| N09 | C10 | N11 | H15 | 0.1° | 6.3° |
| C10 | N11 | C12 | H15 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 52.0° | 149.3° |
| C10 | N11 | C12 | C17 | 128.3° | 30.9° |
| N11 | C10 | N09 | H14 | 0.1° | 5.7° |
| N11 | C12 | C13 | C17 | 179.7° | 179.8° |
| N11 | C12 | C13 | N14 | 179.9° | 179.8° |
| N11 | C12 | C17 | C16 | 179.9° | 179.7° |
| N11 | C12 | C13 | H1 | 0.1° | 0.3° |
| N11 | C12 | C17 | H12 | 0.1° | 0.2° |
| C12 | C13 | N14 | H1 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 0.2° | 0.0° |
| C12 | C13 | N14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | H12 | 179.8° | 180.0° |
| C13 | C12 | N11 | H15 | 128.0° | 30.8° |
| C17 | C12 | C13 | N14 | 0.2° | 0.0° |
| C12 | C17 | C16 | H12 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C12 | C13 | H1 | 179.8° | 179.9° |
| C12 | C17 | C16 | H11 | 179.9° | 180.0° |
| C17 | C12 | N11 | H15 | 51.7° | 149.0° |
| C13 | N14 | C15 | C16 | 0.0° | 0.0° |
| C13 | N14 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| N14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | N14 | C13 | H1 | 179.9° | 179.9° |
| N14 | C15 | C16 | H11 | 179.9° | 180.0° |
| C15 | C16 | C17 | H12 | 179.9° | 180.0° |
| H2 | C15 | C16 | H11 | 0.1° | 0.1° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H3 | C01 | C02 | H6 | 61.9° | 60.0° |
| H4 | C01 | C02 | H6 | 178.2° | 60.0° |
| H5 | C01 | C02 | H6 | 58.1° | 180.0° |
| H6 | C02 | C03 | H7 | 61.9° | 180.0° |
| H6 | C02 | C03 | H8 | 58.1° | 60.0° |
| H6 | C02 | C03 | H9 | 178.1° | 59.9° |
| H7 | C03 | H8 | H9 | 120.0° | 120.1° |
| H11 | C16 | C17 | H12 | 0.1° | 0.1° |
