BOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | C22 | doub | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.52Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.53Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.52Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.53Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C14 | sing | 1.53Å | 1.53Å | |
| C29 | C14 | sing | 1.53Å | 1.52Å | |
| C25 | C20 | sing | 1.39Å | 1.53Å | Aromatic |
| C27 | C18 | sing | 1.51Å | 1.54Å | |
| C20 | N19 | sing | 1.40Å | 1.46Å | |
| C14 | N07 | sing | 1.47Å | 1.46Å | |
| N19 | C18 | sing | 1.36Å | 1.33Å | Aromatic |
| N19 | C15 | sing | 1.37Å | 1.33Å | Aromatic |
| C18 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.45Å | |
| N07 | C08 | sing | 1.47Å | 1.44Å | |
| C03 | C04 | doub | 1.38Å | 1.53Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.54Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.52Å | Aromatic |
| C15 | C02 | sing | 1.48Å | 1.51Å | |
| C15 | N16 | doub | 1.31Å | 1.31Å | Aromatic |
| N17 | N16 | sing | 1.29Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C08 | C12 | sing | 1.53Å | 1.57Å | |
| C02 | C01 | doub | 1.40Å | 1.55Å | Aromatic |
| C09 | O13 | doub | 1.21Å | 1.18Å | |
| C09 | N10 | sing | 1.35Å | 1.45Å | |
| C05 | N10 | sing | 1.40Å | 1.47Å | |
| C05 | C06 | doub | 1.39Å | 1.55Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.47Å | |
| C01 | C06 | sing | 1.38Å | 1.54Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C23 | C22 | 120.0° | 120.0° |
| C26 | C23 | C24 | 118.1° | 119.9° |
| C23 | C26 | H16 | 109.5° | 109.4° |
| C23 | C26 | H17 | 109.4° | 109.5° |
| C23 | C26 | H18 | 109.5° | 109.5° |
| C22 | C23 | C24 | 121.9° | 120.1° |
| C23 | C22 | C21 | 120.0° | 120.1° |
| C23 | C22 | H13 | 120.0° | 119.9° |
| C23 | C24 | C25 | 118.4° | 120.1° |
| C23 | C24 | H14 | 120.8° | 119.9° |
| C22 | C21 | C20 | 117.9° | 119.9° |
| C22 | C21 | H12 | 121.0° | 120.0° |
| C21 | C22 | H13 | 120.0° | 120.0° |
| C24 | C25 | C20 | 119.9° | 119.9° |
| C25 | C24 | H14 | 120.8° | 120.0° |
| C24 | C25 | H15 | 120.0° | 120.0° |
| C21 | C20 | C25 | 122.0° | 119.9° |
| C21 | C20 | N19 | 122.8° | 120.1° |
| C20 | C21 | H12 | 121.1° | 120.0° |
| C29 | C28 | C14 | 59.8° | 60.0° |
| C28 | C29 | C14 | 60.1° | 60.0° |
| C29 | C28 | H22 | 120.0° | 117.5° |
| C29 | C28 | H23 | 120.0° | 117.5° |
| C28 | C29 | H24 | 120.0° | 117.5° |
| C28 | C29 | H25 | 120.0° | 117.5° |
| C28 | C14 | C29 | 60.2° | 60.0° |
| C28 | C14 | N07 | 126.2° | 117.5° |
| C28 | C14 | H7 | 110.7° | 117.5° |
| C14 | C28 | H22 | 120.1° | 117.5° |
| C14 | C28 | H23 | 120.0° | 117.5° |
| C29 | C14 | N07 | 128.1° | 117.5° |
| C29 | C14 | H7 | 110.7° | 117.5° |
| C14 | C29 | H24 | 120.0° | 117.5° |
| C14 | C29 | H25 | 120.0° | 117.5° |
| C25 | C20 | N19 | 115.2° | 120.0° |
| C20 | C25 | H15 | 120.1° | 120.0° |
| C27 | C18 | N19 | 124.1° | 126.3° |
| C27 | C18 | N17 | 127.7° | 126.3° |
| C18 | C27 | H19 | 109.5° | 109.5° |
| C18 | C27 | H20 | 109.5° | 109.5° |
| C18 | C27 | H21 | 109.5° | 109.5° |
| C20 | N19 | C18 | 126.1° | 127.1° |
| C20 | N19 | C15 | 126.3° | 127.2° |
| C14 | N07 | C04 | 118.6° | 111.0° |
| C14 | N07 | C08 | 116.6° | 111.0° |
| N07 | C14 | H7 | 111.6° | 115.5° |
| C18 | N19 | C15 | 107.5° | 105.7° |
| N19 | C18 | N17 | 108.2° | 107.4° |
| N19 | C15 | C02 | 124.0° | 126.5° |
| N19 | C15 | N16 | 109.5° | 107.0° |
| C18 | N17 | N16 | 107.9° | 110.1° |
| C04 | N07 | C08 | 113.3° | 111.9° |
| N07 | C04 | C03 | 121.2° | 120.1° |
| N07 | C04 | C05 | 118.6° | 120.1° |
| N07 | C08 | C09 | 113.5° | 110.0° |
| N07 | C08 | C12 | 108.9° | 109.4° |
| N07 | C08 | H11 | 109.1° | 109.4° |
| C04 | C03 | C02 | 117.6° | 119.9° |
| C03 | C04 | C05 | 120.3° | 119.8° |
| C04 | C03 | H9 | 121.2° | 120.1° |
| C03 | C02 | C15 | 114.0° | 120.0° |
| C03 | C02 | C01 | 123.4° | 120.0° |
| C02 | C03 | H9 | 121.2° | 120.1° |
| C04 | C05 | N10 | 116.6° | 119.5° |
| C04 | C05 | C06 | 122.4° | 120.3° |
| C02 | C15 | N16 | 126.3° | 126.5° |
| C15 | C02 | C01 | 122.6° | 120.0° |
| C15 | N16 | N17 | 106.8° | 109.8° |
| C09 | C08 | C12 | 109.7° | 109.4° |
| C08 | C09 | O13 | 121.7° | 120.2° |
| C08 | C09 | N10 | 116.7° | 119.5° |
| C09 | C08 | H11 | 108.0° | 109.4° |
| C08 | C12 | H4 | 109.5° | 109.5° |
| C08 | C12 | H5 | 109.4° | 109.5° |
| C08 | C12 | H6 | 109.5° | 109.5° |
| C12 | C08 | H11 | 107.5° | 109.3° |
| C02 | C01 | C06 | 117.6° | 120.0° |
| C02 | C01 | H8 | 121.2° | 120.0° |
| O13 | C09 | N10 | 121.6° | 120.3° |
| C09 | N10 | C05 | 119.7° | 118.6° |
| C09 | N10 | C11 | 121.3° | 120.7° |
| N10 | C05 | C06 | 120.9° | 120.2° |
| C05 | N10 | C11 | 119.0° | 120.7° |
| C05 | C06 | C01 | 118.8° | 120.1° |
| C05 | C06 | H10 | 120.6° | 120.0° |
| N10 | C11 | H1 | 109.5° | 109.5° |
| N10 | C11 | H2 | 109.5° | 109.5° |
| N10 | C11 | H3 | 109.5° | 109.5° |
| C06 | C01 | H8 | 121.2° | 120.0° |
| C01 | C06 | H10 | 120.6° | 119.9° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H6 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H18 | 109.5° | 109.4° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.4° | 109.5° |
| H19 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H22 | C28 | H23 | 109.5° | 115.5° |
| H24 | C29 | H25 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C23 | C22 | C24 | 180.0° | 179.9° |
| C26 | C23 | C22 | C21 | 179.8° | 180.0° |
| C26 | C23 | C24 | C25 | 179.8° | 179.8° |
| C26 | C23 | C22 | H13 | 0.1° | 0.1° |
| C26 | C23 | C24 | H14 | 0.1° | 0.0° |
| C23 | C26 | H16 | H17 | 120.0° | 120.0° |
| C23 | C26 | H16 | H18 | 120.0° | 120.0° |
| C23 | C26 | H17 | H18 | 120.0° | 120.1° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.3° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H12 | 179.9° | 180.0° |
| C22 | C23 | C24 | H14 | 179.8° | 179.9° |
| C22 | C23 | C26 | H16 | 90.0° | 90.0° |
| C22 | C23 | C26 | H17 | 150.0° | 150.0° |
| C22 | C23 | C26 | H18 | 30.0° | 29.9° |
| C24 | C23 | C22 | C21 | 0.2° | 0.1° |
| C23 | C24 | C25 | H14 | 180.0° | 179.8° |
| C23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C24 | C23 | C22 | H13 | 179.8° | 180.0° |
| C23 | C24 | C25 | H15 | 179.9° | 179.9° |
| C24 | C23 | C26 | H16 | 90.0° | 90.1° |
| C24 | C23 | C26 | H17 | 30.0° | 29.9° |
| C24 | C23 | C26 | H18 | 150.0° | 150.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.0° | 0.2° |
| C22 | C21 | C20 | N19 | 179.5° | 180.0° |
| C24 | C25 | C20 | C21 | 0.0° | 0.5° |
| C24 | C25 | C20 | H15 | 180.0° | 179.6° |
| C24 | C25 | C20 | N19 | 179.5° | 179.8° |
| C21 | C20 | C25 | N19 | 179.5° | 179.8° |
| C21 | C20 | N19 | C18 | 67.3° | 68.2° |
| C21 | C20 | N19 | C15 | 118.2° | 112.3° |
| C20 | C21 | C22 | H13 | 179.9° | 180.0° |
| C21 | C20 | C25 | H15 | 180.0° | 180.0° |
| C29 | C28 | C14 | H22 | 109.4° | 107.5° |
| C29 | C28 | C14 | H23 | 109.4° | 107.5° |
| C28 | C29 | C14 | H24 | 109.5° | 107.5° |
| C28 | C29 | C14 | H25 | 109.5° | 107.5° |
| C29 | C28 | C14 | N07 | 117.5° | 107.5° |
| C29 | C28 | C14 | H7 | 102.7° | 107.5° |
| C29 | C28 | H22 | H23 | 144.8° | 145.7° |
| C28 | C29 | H24 | H25 | 144.7° | 145.7° |
| C28 | C14 | N07 | H7 | 139.5° | 145.6° |
| C28 | C14 | N07 | C04 | 79.9° | 56.1° |
| C28 | C14 | N07 | C08 | 139.1° | 178.8° |
| C14 | C28 | H22 | H23 | 144.9° | 145.7° |
| C29 | C14 | N07 | H7 | 142.6° | 145.7° |
| C29 | C14 | N07 | C04 | 157.8° | 124.8° |
| C29 | C14 | N07 | C08 | 61.2° | 110.1° |
| C14 | C29 | H24 | H25 | 144.7° | 145.7° |
| C25 | C20 | N19 | C18 | 112.2° | 112.1° |
| C25 | C20 | N19 | C15 | 62.3° | 67.5° |
| C25 | C20 | C21 | H12 | 180.0° | 179.8° |
| C20 | C25 | C24 | H14 | 179.9° | 179.7° |
| C27 | C18 | N19 | C20 | 3.8° | 0.2° |
| C27 | C18 | N19 | N17 | 178.7° | 179.8° |
| C27 | C18 | N19 | C15 | 179.2° | 179.8° |
| C27 | C18 | N17 | N16 | 179.5° | 179.9° |
| C18 | C27 | H19 | H20 | 120.0° | 120.0° |
| C18 | C27 | H19 | H21 | 120.0° | 120.0° |
| C18 | C27 | H20 | H21 | 120.0° | 120.0° |
| C20 | N19 | C18 | C15 | 175.4° | 179.6° |
| C20 | N19 | C18 | N17 | 177.4° | 180.0° |
| C20 | N19 | C15 | C02 | 6.5° | 0.3° |
| C20 | N19 | C15 | N16 | 178.0° | 180.0° |
| N19 | C20 | C21 | H12 | 0.5° | 0.1° |
| N19 | C20 | C25 | H15 | 0.5° | 0.2° |
| C14 | N07 | C04 | C08 | 142.2° | 124.7° |
| C14 | N07 | C04 | C03 | 2.6° | 91.0° |
| C14 | N07 | C04 | C05 | 177.2° | 88.9° |
| C14 | N07 | C08 | C09 | 162.8° | 74.0° |
| C14 | N07 | C08 | C12 | 74.7° | 46.2° |
| C14 | N07 | C08 | H11 | 42.3° | 165.8° |
| N07 | C14 | C28 | H22 | 8.1° | 145.0° |
| N07 | C14 | C28 | H23 | 133.1° | 0.0° |
| N07 | C14 | C29 | H24 | 136.0° | 0.0° |
| N07 | C14 | C29 | H25 | 5.0° | 145.0° |
| C18 | N19 | C15 | C02 | 178.1° | 179.9° |
| C18 | N19 | C15 | N16 | 2.6° | 0.4° |
| N19 | C18 | N17 | N16 | 0.8° | 0.2° |
| N19 | C18 | C27 | H19 | 178.5° | 89.7° |
| N19 | C18 | C27 | H20 | 61.5° | 30.3° |
| N19 | C18 | C27 | H21 | 58.5° | 150.3° |
| C15 | N19 | C18 | N17 | 2.1° | 0.4° |
| N19 | C15 | C02 | C03 | 49.4° | 162.5° |
| N19 | C15 | C02 | N16 | 174.8° | 179.6° |
| N19 | C15 | N16 | N17 | 2.1° | 0.3° |
| N19 | C15 | C02 | C01 | 132.6° | 17.5° |
| C18 | N17 | N16 | C15 | 0.8° | 0.0° |
| N17 | C18 | C27 | H19 | 0.0° | 90.1° |
| N17 | C18 | C27 | H20 | 120.0° | 149.9° |
| N17 | C18 | C27 | H21 | 120.0° | 30.0° |
| N07 | C04 | C03 | C05 | 179.8° | 179.9° |
| N07 | C04 | C03 | C02 | 179.6° | 179.7° |
| C04 | N07 | C08 | C09 | 54.2° | 50.7° |
| C04 | N07 | C08 | C12 | 68.3° | 170.8° |
| N07 | C04 | C05 | N10 | 1.3° | 0.4° |
| N07 | C04 | C05 | C06 | 179.7° | 179.7° |
| C04 | N07 | C14 | H7 | 59.5° | 89.6° |
| N07 | C04 | C03 | H9 | 0.4° | 0.3° |
| C04 | N07 | C08 | H11 | 174.7° | 69.5° |
| C08 | N07 | C04 | C03 | 144.8° | 144.3° |
| C08 | N07 | C04 | C05 | 35.0° | 35.8° |
| N07 | C08 | C09 | C12 | 122.1° | 120.2° |
| N07 | C08 | C09 | H11 | 121.1° | 120.2° |
| N07 | C08 | C12 | H11 | 118.1° | 119.7° |
| N07 | C08 | C09 | O13 | 142.2° | 145.1° |
| N07 | C08 | C09 | N10 | 37.7° | 34.9° |
| N07 | C08 | C12 | H4 | 180.0° | 60.0° |
| N07 | C08 | C12 | H5 | 60.0° | 180.0° |
| N07 | C08 | C12 | H6 | 60.0° | 60.0° |
| C08 | N07 | C14 | H7 | 81.4° | 35.6° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C04 | C03 | C02 | C15 | 178.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.9° | 0.0° |
| C03 | C04 | C05 | N10 | 178.9° | 179.8° |
| C03 | C04 | C05 | C06 | 0.5° | 0.2° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C03 | C02 | C15 | C01 | 178.0° | 180.0° |
| C03 | C02 | C15 | N16 | 125.4° | 17.9° |
| C03 | C02 | C01 | C06 | 1.2° | 0.1° |
| C03 | C02 | C01 | H8 | 178.8° | 179.8° |
| C04 | C05 | N10 | C09 | 18.3° | 18.1° |
| C04 | C05 | N10 | C06 | 178.4° | 180.0° |
| C04 | C05 | N10 | C11 | 161.1° | 162.0° |
| C04 | C05 | C06 | C01 | 0.8° | 0.1° |
| C05 | C04 | C03 | H9 | 179.4° | 179.9° |
| C04 | C05 | C06 | H10 | 179.2° | 179.9° |
| C02 | C15 | N16 | N17 | 177.5° | 180.0° |
| C15 | C02 | C01 | C06 | 179.0° | 179.9° |
| C15 | C02 | C01 | H8 | 1.0° | 0.2° |
| C15 | C02 | C03 | H9 | 1.1° | 0.0° |
| N16 | C15 | C02 | C01 | 52.6° | 162.1° |
| C09 | C08 | C12 | H11 | 117.2° | 119.7° |
| C08 | C09 | O13 | N10 | 179.8° | 180.0° |
| C08 | C09 | N10 | C05 | 0.8° | 0.7° |
| C08 | C09 | N10 | C11 | 179.8° | 179.2° |
| C09 | C08 | C12 | H4 | 55.2° | 179.4° |
| C09 | C08 | C12 | H5 | 64.8° | 59.5° |
| C09 | C08 | C12 | H6 | 175.3° | 60.6° |
| C12 | C08 | C09 | O13 | 95.8° | 24.9° |
| C12 | C08 | C09 | N10 | 84.4° | 155.1° |
| C08 | C12 | H4 | H5 | 120.0° | 120.0° |
| C08 | C12 | H4 | H6 | 120.0° | 120.0° |
| C08 | C12 | H5 | H6 | 120.0° | 120.1° |
| C02 | C01 | C06 | C05 | 1.0° | 0.0° |
| C02 | C01 | C06 | H8 | 180.0° | 179.7° |
| C01 | C02 | C03 | H9 | 179.1° | 180.0° |
| C02 | C01 | C06 | H10 | 179.0° | 179.7° |
| O13 | C09 | N10 | C05 | 179.0° | 179.2° |
| O13 | C09 | N10 | C11 | 0.3° | 0.8° |
| O13 | C09 | C08 | H11 | 21.1° | 94.7° |
| C09 | N10 | C05 | C11 | 179.3° | 180.0° |
| C09 | N10 | C05 | C06 | 163.4° | 161.9° |
| C09 | N10 | C11 | H1 | 180.0° | 90.0° |
| C09 | N10 | C11 | H2 | 60.0° | 30.0° |
| C09 | N10 | C11 | H3 | 60.0° | 150.0° |
| N10 | C09 | C08 | H11 | 158.8° | 85.3° |
| N10 | C05 | C06 | C01 | 179.1° | 179.8° |
| C05 | N10 | C11 | H1 | 0.7° | 90.0° |
| C05 | N10 | C11 | H2 | 120.6° | 150.0° |
| C05 | N10 | C11 | H3 | 119.3° | 29.9° |
| N10 | C05 | C06 | H10 | 0.9° | 0.1° |
| C06 | C05 | N10 | C11 | 17.3° | 18.1° |
| C05 | C06 | C01 | H10 | 180.0° | 179.8° |
| C05 | C06 | C01 | H8 | 178.9° | 179.7° |
| N10 | C11 | H1 | H2 | 120.0° | 120.0° |
| N10 | C11 | H1 | H3 | 120.0° | 120.0° |
| N10 | C11 | H2 | H3 | 120.0° | 120.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | H5 | H6 | 120.0° | 119.9° |
| H4 | C12 | C08 | H11 | 61.9° | 59.7° |
| H5 | C12 | C08 | H11 | 178.0° | 60.2° |
| H6 | C12 | C08 | H11 | 58.1° | 179.7° |
| H7 | C14 | C28 | H22 | 147.9° | 0.0° |
| H7 | C14 | C28 | H23 | 6.7° | 145.0° |
| H7 | C14 | C29 | H24 | 6.9° | 145.0° |
| H7 | C14 | C29 | H25 | 147.9° | 0.0° |
| H8 | C01 | C06 | H10 | 1.1° | 0.1° |
| H12 | C21 | C22 | H13 | 0.1° | 0.1° |
| H14 | C24 | C25 | H15 | 0.1° | 0.1° |
| H16 | C26 | H17 | H18 | 120.0° | 120.0° |
| H19 | C27 | H20 | H21 | 120.0° | 120.0° |
| H22 | C28 | C29 | H24 | 141.1° | 145.0° |
| H22 | C28 | C29 | H25 | 0.1° | 0.0° |
| H23 | C28 | C29 | H24 | 0.1° | 0.0° |
| H23 | C28 | C29 | H25 | 141.1° | 145.0° |
