P1M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | BR1 | sing | 1.89Å | 1.92Å | |
| C11 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.40Å | |
| N9 | C1 | sing | 1.45Å | 1.44Å | |
| C8 | C1 | sing | 1.52Å | 1.52Å | |
| C8 | C7 | sing | 1.52Å | 1.53Å | |
| C1 | C2 | sing | 1.52Å | 1.53Å | |
| C7 | N8 | sing | 1.46Å | 1.51Å | |
| C7 | C6 | sing | 1.52Å | 1.51Å | |
| N8 | C8A | sing | 1.46Å | 1.50Å | |
| N8 | C3 | sing | 1.46Å | 1.53Å | |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| C6 | C5 | sing | 1.52Å | 1.53Å | |
| C3 | C4 | sing | 1.52Å | 1.53Å | |
| C5 | C4 | sing | 1.52Å | 1.52Å | |
| C1 | H1 | sing | 1.13Å | 1.10Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C2 | H3 | sing | 1.10Å | 1.10Å | |
| C3 | H4 | sing | 1.11Å | 1.10Å | |
| C4 | H5 | sing | 1.10Å | 1.10Å | |
| C4 | H6 | sing | 1.10Å | 1.10Å | |
| C6 | H7 | sing | 1.10Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.11Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.11Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.10Å | |
| C8 | H17 | sing | 1.10Å | 1.10Å | |
| C8 | H18 | sing | 1.10Å | 1.10Å | |
| C8A | H19 | sing | 1.09Å | 1.10Å | |
| C8A | H20 | sing | 1.09Å | 1.10Å | |
| C8A | H21 | sing | 1.09Å | 1.10Å | |
| N9 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C12 | C13 | H11 | 119.8° | 119.9° |
| C13 | C12 | H14 | 120.2° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C14 | C13 | H11 | 119.7° | 120.0° |
| C13 | C14 | H12 | 119.7° | 119.9° |
| C12 | C11 | BR1 | 123.7° | 120.1° |
| C12 | C11 | C10 | 121.5° | 119.9° |
| C11 | C12 | H14 | 120.3° | 120.0° |
| C14 | C15 | C10 | 119.5° | 120.0° |
| C15 | C14 | H12 | 119.8° | 120.0° |
| C14 | C15 | H13 | 120.3° | 120.0° |
| BR1 | C11 | C10 | 114.8° | 120.0° |
| C11 | C10 | C15 | 118.5° | 119.8° |
| C11 | C10 | N9 | 116.3° | 120.1° |
| C15 | C10 | N9 | 125.2° | 120.1° |
| C10 | C15 | H13 | 120.3° | 120.0° |
| C10 | N9 | C1 | 122.6° | 120.0° |
| C10 | N9 | H22 | 106.1° | 119.9° |
| N9 | C1 | C8 | 106.1° | 113.4° |
| N9 | C1 | C2 | 112.4° | 113.4° |
| N9 | C1 | H1 | 110.0° | 104.4° |
| C1 | N9 | H22 | 106.1° | 120.0° |
| C1 | C8 | C7 | 113.3° | 114.2° |
| C8 | C1 | C2 | 110.7° | 114.6° |
| C8 | C1 | H1 | 108.9° | 104.8° |
| C1 | C8 | H17 | 108.5° | 109.0° |
| C1 | C8 | H18 | 108.5° | 109.1° |
| C8 | C7 | N8 | 108.2° | 110.0° |
| C8 | C7 | C6 | 114.2° | 113.7° |
| C8 | C7 | H9 | 108.3° | 107.3° |
| C7 | C8 | H17 | 108.5° | 108.8° |
| C7 | C8 | H18 | 108.5° | 108.8° |
| C1 | C2 | C3 | 114.8° | 114.1° |
| C2 | C1 | H1 | 108.8° | 104.8° |
| C1 | C2 | H2 | 108.1° | 109.0° |
| C1 | C2 | H3 | 108.2° | 109.1° |
| N8 | C7 | C6 | 108.9° | 111.4° |
| C7 | N8 | C8A | 112.8° | 113.0° |
| C7 | N8 | C3 | 111.3° | 109.8° |
| N8 | C7 | H9 | 108.5° | 106.8° |
| C7 | C6 | C5 | 112.8° | 113.0° |
| C7 | C6 | H7 | 108.7° | 108.8° |
| C7 | C6 | H8 | 108.6° | 110.1° |
| C6 | C7 | H9 | 108.6° | 107.3° |
| C8A | N8 | C3 | 116.5° | 112.9° |
| N8 | C8A | H19 | 109.5° | 109.5° |
| N8 | C8A | H20 | 109.5° | 109.5° |
| N8 | C8A | H21 | 109.5° | 109.5° |
| N8 | C3 | C2 | 106.7° | 109.8° |
| N8 | C3 | C4 | 107.8° | 111.5° |
| N8 | C3 | H4 | 108.9° | 106.8° |
| C2 | C3 | C4 | 115.5° | 113.7° |
| C3 | C2 | H2 | 108.1° | 108.7° |
| C3 | C2 | H3 | 108.1° | 108.8° |
| C2 | C3 | H4 | 108.9° | 107.2° |
| C6 | C5 | C4 | 112.5° | 112.4° |
| C5 | C6 | H7 | 108.6° | 108.6° |
| C5 | C6 | H8 | 108.7° | 109.4° |
| C6 | C5 | H15 | 108.7° | 106.6° |
| C6 | C5 | H16 | 108.7° | 112.7° |
| C3 | C4 | C5 | 112.0° | 113.2° |
| C4 | C3 | H4 | 108.8° | 107.5° |
| C3 | C4 | H5 | 108.8° | 110.0° |
| C3 | C4 | H6 | 108.9° | 108.8° |
| C5 | C4 | H5 | 108.9° | 109.4° |
| C5 | C4 | H6 | 108.8° | 108.5° |
| C4 | C5 | H15 | 108.7° | 106.7° |
| C4 | C5 | H16 | 108.7° | 112.7° |
| H2 | C2 | H3 | 109.5° | 106.9° |
| H5 | C4 | H6 | 109.4° | 106.7° |
| H7 | C6 | H8 | 109.4° | 106.8° |
| H15 | C5 | H16 | 109.5° | 104.9° |
| H17 | C8 | H18 | 109.5° | 106.7° |
| H19 | C8A | H20 | 109.5° | 109.5° |
| H19 | C8A | H21 | 109.5° | 109.5° |
| H20 | C8A | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H11 | 180.0° | 179.6° |
| C13 | C12 | C11 | H14 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C11 | BR1 | 179.5° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C14 | H12 | 179.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.3° |
| C13 | C14 | C15 | H12 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C13 | C14 | C15 | H13 | 179.9° | 180.0° |
| C14 | C13 | C12 | H14 | 179.4° | 180.0° |
| C12 | C11 | BR1 | C10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.2° | 0.3° |
| C12 | C11 | C10 | N9 | 179.2° | 180.0° |
| C11 | C12 | C13 | H11 | 179.4° | 179.9° |
| C14 | C15 | C10 | C11 | 0.0° | 0.2° |
| C14 | C15 | C10 | H13 | 180.0° | 179.9° |
| C14 | C15 | C10 | N9 | 179.4° | 180.0° |
| C15 | C14 | C13 | H11 | 179.6° | 179.9° |
| BR1 | C11 | C10 | C15 | 179.8° | 179.8° |
| BR1 | C11 | C10 | N9 | 0.7° | 0.0° |
| BR1 | C11 | C12 | H14 | 0.5° | 0.2° |
| C11 | C10 | C15 | N9 | 179.4° | 179.7° |
| C11 | C10 | N9 | C1 | 167.0° | 180.0° |
| C11 | C10 | C15 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | H14 | 179.5° | 179.7° |
| C11 | C10 | N9 | H22 | 71.2° | 0.0° |
| C15 | C10 | N9 | C1 | 13.6° | 0.3° |
| C10 | C15 | C14 | H12 | 179.9° | 179.8° |
| C15 | C10 | N9 | H22 | 108.2° | 179.8° |
| C10 | N9 | C1 | H22 | 121.8° | 180.0° |
| C10 | N9 | C1 | C8 | 147.4° | 68.6° |
| C10 | N9 | C1 | C2 | 91.5° | 158.4° |
| C10 | N9 | C1 | H1 | 29.8° | 44.9° |
| N9 | C10 | C15 | H13 | 0.6° | 0.1° |
| N9 | C1 | C8 | C2 | 122.2° | 132.4° |
| N9 | C1 | C8 | H1 | 118.4° | 113.2° |
| N9 | C1 | C8 | C7 | 171.7° | 96.2° |
| N9 | C1 | C2 | H1 | 122.0° | 113.2° |
| N9 | C1 | C2 | C3 | 168.2° | 95.9° |
| N9 | C1 | C2 | H2 | 71.0° | 142.3° |
| N9 | C1 | C2 | H3 | 47.5° | 26.0° |
| N9 | C1 | C8 | H17 | 51.2° | 25.7° |
| N9 | C1 | C8 | H18 | 67.7° | 141.9° |
| C1 | C8 | C7 | H17 | 120.6° | 122.0° |
| C1 | C8 | C7 | H18 | 120.6° | 122.1° |
| C8 | C1 | C2 | H1 | 119.6° | 114.3° |
| C1 | C8 | C7 | N8 | 4.4° | 50.0° |
| C1 | C8 | C7 | C6 | 117.1° | 75.7° |
| C8 | C1 | C2 | C3 | 49.8° | 36.5° |
| C8 | C1 | C2 | H2 | 170.6° | 85.2° |
| C8 | C1 | C2 | H3 | 70.9° | 158.4° |
| C1 | C8 | C7 | H9 | 121.8° | 165.8° |
| C1 | C8 | H17 | H18 | 118.3° | 117.7° |
| C8 | C1 | N9 | H22 | 90.8° | 111.4° |
| C7 | C8 | C1 | C2 | 49.6° | 36.2° |
| C8 | C7 | N8 | C6 | 124.7° | 127.0° |
| C8 | C7 | N8 | H9 | 117.3° | 116.0° |
| C8 | C7 | C6 | H9 | 120.9° | 118.5° |
| C8 | C7 | N8 | C8A | 164.0° | 167.7° |
| C8 | C7 | N8 | C3 | 63.0° | 65.2° |
| C8 | C7 | C6 | C5 | 66.3° | 71.7° |
| C7 | C8 | C1 | H1 | 69.9° | 150.6° |
| C8 | C7 | C6 | H7 | 54.2° | 48.9° |
| C8 | C7 | C6 | H8 | 173.1° | 165.6° |
| C7 | C8 | H17 | H18 | 118.2° | 117.2° |
| C1 | C2 | C3 | N8 | 4.5° | 50.5° |
| C1 | C2 | C3 | H2 | 120.8° | 121.9° |
| C1 | C2 | C3 | H3 | 120.8° | 122.0° |
| C1 | C2 | C3 | C4 | 115.4° | 75.2° |
| C1 | C2 | H2 | H3 | 117.6° | 117.8° |
| C1 | C2 | C3 | H4 | 121.8° | 166.2° |
| C2 | C1 | C8 | H17 | 71.0° | 158.1° |
| C2 | C1 | C8 | H18 | 170.1° | 85.7° |
| C2 | C1 | N9 | H22 | 30.3° | 21.7° |
| N8 | C7 | C6 | H9 | 118.0° | 116.6° |
| C7 | N8 | C8A | C3 | 130.4° | 125.4° |
| C7 | N8 | C3 | C2 | 62.6° | 65.5° |
| N8 | C7 | C6 | C5 | 54.7° | 53.2° |
| C7 | N8 | C3 | C4 | 62.1° | 61.5° |
| C7 | N8 | C3 | H4 | 180.0° | 178.6° |
| N8 | C7 | C6 | H7 | 175.2° | 173.9° |
| N8 | C7 | C6 | H8 | 65.8° | 69.4° |
| N8 | C7 | C8 | H17 | 124.9° | 172.0° |
| N8 | C7 | C8 | H18 | 116.2° | 72.1° |
| C7 | N8 | C8A | H19 | 180.0° | 60.0° |
| C7 | N8 | C8A | H20 | 60.0° | 180.0° |
| C7 | N8 | C8A | H21 | 60.0° | 60.0° |
| C6 | C7 | N8 | C8A | 71.3° | 65.3° |
| C6 | C7 | N8 | C3 | 61.7° | 61.8° |
| C7 | C6 | C5 | H7 | 120.5° | 120.7° |
| C7 | C6 | C5 | H8 | 120.5° | 123.0° |
| C7 | C6 | C5 | C4 | 50.4° | 43.6° |
| C7 | C6 | H7 | H8 | 118.5° | 118.8° |
| C7 | C6 | C5 | H15 | 70.1° | 160.2° |
| C7 | C6 | C5 | H16 | 170.9° | 85.2° |
| C6 | C7 | C8 | H17 | 3.4° | 46.3° |
| C6 | C7 | C8 | H18 | 122.3° | 162.2° |
| C8A | N8 | C3 | C2 | 166.3° | 167.4° |
| C8A | N8 | C3 | C4 | 69.0° | 65.6° |
| C8A | N8 | C3 | H4 | 48.9° | 51.5° |
| C8A | N8 | C7 | H9 | 46.7° | 51.7° |
| N8 | C8A | H19 | H20 | 120.0° | 120.0° |
| N8 | C8A | H19 | H21 | 120.0° | 120.0° |
| N8 | C8A | H20 | H21 | 120.0° | 120.0° |
| N8 | C3 | C2 | C4 | 119.9° | 125.7° |
| N8 | C3 | C2 | H4 | 117.4° | 115.6° |
| N8 | C3 | C4 | H4 | 117.9° | 116.7° |
| N8 | C3 | C4 | C5 | 55.9° | 52.7° |
| N8 | C3 | C2 | H2 | 116.3° | 71.3° |
| N8 | C3 | C2 | H3 | 125.3° | 172.6° |
| N8 | C3 | C4 | H5 | 64.5° | 70.0° |
| N8 | C3 | C4 | H6 | 176.3° | 173.4° |
| C3 | N8 | C7 | H9 | 179.7° | 178.7° |
| C3 | N8 | C8A | H19 | 49.6° | 174.6° |
| C3 | N8 | C8A | H20 | 70.4° | 54.6° |
| C3 | N8 | C8A | H21 | 169.6° | 65.4° |
| C2 | C3 | C4 | H4 | 122.8° | 118.5° |
| C2 | C3 | C4 | C5 | 63.3° | 72.1° |
| C3 | C2 | C1 | H1 | 69.7° | 150.8° |
| C3 | C2 | H2 | H3 | 117.6° | 117.3° |
| C2 | C3 | C4 | H5 | 176.3° | 165.2° |
| C2 | C3 | C4 | H6 | 57.1° | 48.6° |
| C6 | C5 | C4 | C3 | 51.1° | 43.4° |
| C6 | C5 | C4 | H15 | 120.5° | 116.6° |
| C6 | C5 | C4 | H16 | 120.5° | 128.8° |
| C6 | C5 | C4 | H5 | 69.3° | 79.7° |
| C6 | C5 | C4 | H6 | 171.5° | 164.2° |
| C5 | C6 | H7 | H8 | 118.5° | 117.9° |
| C5 | C6 | C7 | H9 | 172.7° | 169.8° |
| C6 | C5 | H15 | H16 | 118.6° | 119.8° |
| C3 | C4 | C5 | H5 | 120.4° | 123.0° |
| C3 | C4 | C5 | H6 | 120.4° | 120.9° |
| C4 | C3 | C2 | H2 | 123.9° | 162.9° |
| C4 | C3 | C2 | H3 | 5.4° | 46.9° |
| C3 | C4 | H5 | H6 | 118.9° | 117.9° |
| C3 | C4 | C5 | H15 | 69.4° | 159.9° |
| C3 | C4 | C5 | H16 | 171.5° | 85.4° |
| C5 | C4 | C3 | H4 | 173.9° | 169.3° |
| C5 | C4 | H5 | H6 | 118.8° | 117.2° |
| C4 | C5 | C6 | H7 | 170.9° | 164.3° |
| C4 | C5 | C6 | H8 | 70.1° | 79.4° |
| C4 | C5 | H15 | H16 | 118.6° | 119.8° |
| H1 | C1 | C2 | H2 | 51.0° | 29.1° |
| H1 | C1 | C2 | H3 | 169.5° | 87.3° |
| H1 | C1 | C8 | H17 | 169.6° | 87.6° |
| H1 | C1 | C8 | H18 | 50.7° | 28.6° |
| H1 | C1 | N9 | H22 | 151.6° | 135.1° |
| H2 | C2 | C3 | H4 | 1.1° | 44.3° |
| H3 | C2 | C3 | H4 | 117.4° | 71.8° |
| H4 | C3 | C4 | H5 | 53.5° | 46.7° |
| H4 | C3 | C4 | H6 | 65.8° | 70.0° |
| H5 | C4 | C5 | H15 | 170.2° | 36.9° |
| H5 | C4 | C5 | H16 | 51.1° | 151.5° |
| H6 | C4 | C5 | H15 | 51.0° | 79.2° |
| H6 | C4 | C5 | H16 | 68.1° | 35.5° |
| H7 | C6 | C7 | H9 | 66.8° | 69.6° |
| H7 | C6 | C5 | H15 | 50.4° | 79.1° |
| H7 | C6 | C5 | H16 | 68.6° | 35.6° |
| H8 | C6 | C7 | H9 | 52.2° | 47.2° |
| H8 | C6 | C5 | H15 | 169.4° | 37.2° |
| H8 | C6 | C5 | H16 | 50.4° | 151.8° |
| H9 | C7 | C8 | H17 | 117.6° | 72.2° |
| H9 | C7 | C8 | H18 | 1.2° | 43.7° |
| H11 | C13 | C14 | H12 | 0.4° | 0.3° |
| H11 | C13 | C12 | H14 | 0.6° | 0.4° |
| H12 | C14 | C15 | H13 | 0.1° | 0.3° |
| H19 | C8A | H20 | H21 | 120.0° | 120.0° |
