JFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.44Å | |
| C02 | N03 | sing | 1.35Å | 1.33Å | Aromatic |
| C02 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.39Å | Aromatic |
| N08 | C07 | trip | 1.14Å | 1.10Å | |
| C07 | C06 | sing | 1.43Å | 1.48Å | |
| C06 | C05 | sing | 1.47Å | 1.42Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.29Å | Aromatic |
| C05 | C09 | sing | 1.48Å | 1.51Å | |
| C09 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C24 | sing | 1.46Å | 1.47Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| N15 | C23 | sing | 1.37Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.34Å | 1.36Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.45Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.29Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N01 | H6 | sing | 0.97Å | 1.00Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 126.3° | 126.2° |
| N01 | C02 | C06 | 125.5° | 126.2° |
| C02 | N01 | H5 | 109.5° | 120.0° |
| C02 | N01 | H6 | 109.4° | 120.0° |
| N03 | C02 | C06 | 108.1° | 107.6° |
| C02 | N03 | N04 | 108.3° | 109.7° |
| C02 | N03 | H7 | 125.9° | 125.2° |
| C02 | C06 | C07 | 123.5° | 126.9° |
| C02 | C06 | C05 | 105.5° | 106.2° |
| N03 | N04 | C05 | 109.6° | 109.4° |
| N04 | N03 | H7 | 125.9° | 125.1° |
| N08 | C07 | C06 | 177.5° | 180.0° |
| C07 | C06 | C05 | 130.9° | 126.9° |
| C06 | C05 | N04 | 108.4° | 107.2° |
| C06 | C05 | C09 | 129.8° | 126.4° |
| N04 | C05 | C09 | 121.2° | 126.4° |
| C05 | C09 | C10 | 121.5° | 119.8° |
| C05 | C09 | C14 | 116.1° | 119.8° |
| C10 | C09 | C14 | 121.9° | 120.4° |
| C09 | C10 | C11 | 119.4° | 120.4° |
| C09 | C10 | H1 | 120.3° | 119.8° |
| C09 | C14 | C13 | 118.7° | 119.7° |
| C09 | C14 | H9 | 120.6° | 120.1° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C11 | C10 | H1 | 120.3° | 119.8° |
| C10 | C11 | H8 | 120.5° | 120.0° |
| C14 | C13 | C12 | 120.2° | 119.5° |
| C14 | C13 | N15 | 130.8° | 133.4° |
| C13 | C14 | H9 | 120.6° | 120.2° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | C24 | 134.0° | 133.9° |
| C12 | C11 | H8 | 120.5° | 120.0° |
| C12 | C13 | N15 | 109.0° | 107.1° |
| C13 | C12 | C24 | 105.3° | 106.0° |
| C13 | N15 | C16 | 125.6° | 125.1° |
| C13 | N15 | C23 | 109.7° | 109.9° |
| C12 | C24 | C23 | 107.6° | 107.0° |
| C12 | C24 | H4 | 126.2° | 126.5° |
| N15 | C16 | C17 | 111.6° | 109.5° |
| C16 | N15 | C23 | 124.6° | 125.1° |
| N15 | C16 | H10 | 109.0° | 109.5° |
| N15 | C16 | H11 | 108.9° | 109.5° |
| C16 | C17 | C22 | 120.4° | 120.8° |
| C16 | C17 | C18 | 122.0° | 120.8° |
| C17 | C16 | H10 | 108.9° | 109.5° |
| C17 | C16 | H11 | 109.0° | 109.4° |
| N15 | C23 | C24 | 108.4° | 109.9° |
| N15 | C23 | H14 | 125.8° | 125.0° |
| C23 | C24 | H4 | 126.2° | 126.5° |
| C24 | C23 | H14 | 125.8° | 125.0° |
| C17 | C22 | C21 | 119.7° | 119.1° |
| C22 | C17 | C18 | 117.5° | 118.4° |
| C17 | C22 | H3 | 120.2° | 120.4° |
| C22 | C21 | N20 | 120.3° | 120.8° |
| C22 | C21 | H2 | 119.8° | 119.6° |
| C21 | C22 | H3 | 120.1° | 120.4° |
| C17 | C18 | C19 | 119.3° | 119.2° |
| C17 | C18 | H12 | 120.4° | 120.4° |
| C21 | N20 | C19 | 122.9° | 121.7° |
| N20 | C21 | H2 | 119.8° | 119.6° |
| C18 | C19 | N20 | 120.3° | 120.8° |
| C19 | C18 | H12 | 120.4° | 120.5° |
| C18 | C19 | H13 | 119.9° | 119.6° |
| N20 | C19 | H13 | 119.9° | 119.6° |
| H5 | N01 | H6 | 109.5° | 120.0° |
| H10 | C16 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | C06 | 179.5° | 179.7° |
| N01 | C02 | N03 | N04 | 179.6° | 180.0° |
| N01 | C02 | C06 | C07 | 1.4° | 0.0° |
| N01 | C02 | C06 | C05 | 178.3° | 179.9° |
| C02 | N01 | H5 | H6 | 120.0° | 180.0° |
| N01 | C02 | N03 | H7 | 0.5° | 0.0° |
| C02 | N03 | N04 | H7 | 180.0° | 180.0° |
| N03 | C02 | C06 | C07 | 179.2° | 179.7° |
| N03 | C02 | C06 | C05 | 2.3° | 0.4° |
| C02 | N03 | N04 | C05 | 2.3° | 0.0° |
| N03 | C02 | N01 | H5 | 180.0° | 0.1° |
| N03 | C02 | N01 | H6 | 60.0° | 180.0° |
| C06 | C02 | N03 | N04 | 0.1° | 0.2° |
| C02 | C06 | C07 | N08 | 4.2° | 50.9° |
| C02 | C06 | C07 | C05 | 176.0° | 179.9° |
| C02 | C06 | C05 | N04 | 3.7° | 0.4° |
| C02 | C06 | C05 | C09 | 174.6° | 179.9° |
| C06 | C02 | N01 | H5 | 0.6° | 179.7° |
| C06 | C02 | N01 | H6 | 120.7° | 0.3° |
| C06 | C02 | N03 | H7 | 179.9° | 179.8° |
| N03 | N04 | C05 | C06 | 3.7° | 0.3° |
| N03 | N04 | C05 | C09 | 175.5° | 180.0° |
| N08 | C07 | C06 | C05 | 171.8° | 129.1° |
| C07 | C06 | C05 | N04 | 179.7° | 179.6° |
| C07 | C06 | C05 | C09 | 8.9° | 0.0° |
| C06 | C05 | N04 | C09 | 171.8° | 179.7° |
| C06 | C05 | C09 | C10 | 3.4° | 34.6° |
| C06 | C05 | C09 | C14 | 168.9° | 145.3° |
| N04 | C05 | C09 | C10 | 173.2° | 145.0° |
| N04 | C05 | C09 | C14 | 0.9° | 35.1° |
| C05 | N04 | N03 | H7 | 177.6° | 180.0° |
| C05 | C09 | C10 | C14 | 171.8° | 179.9° |
| C05 | C09 | C10 | C11 | 175.0° | 180.0° |
| C05 | C09 | C14 | C13 | 175.6° | 179.4° |
| C05 | C09 | C10 | H1 | 5.1° | 0.4° |
| C05 | C09 | C14 | H9 | 4.4° | 0.1° |
| C09 | C10 | C11 | H1 | 180.0° | 179.6° |
| C10 | C09 | C14 | C13 | 3.3° | 0.5° |
| C09 | C10 | C11 | C12 | 1.0° | 0.4° |
| C09 | C10 | C11 | H8 | 179.0° | 179.7° |
| C10 | C09 | C14 | H9 | 176.7° | 180.0° |
| C14 | C09 | C10 | C11 | 3.1° | 0.1° |
| C09 | C14 | C13 | H9 | 180.0° | 179.5° |
| C09 | C14 | C13 | C12 | 1.3° | 0.8° |
| C09 | C14 | C13 | N15 | 178.3° | 180.0° |
| C14 | C09 | C10 | H1 | 176.9° | 179.7° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 1.0° | 0.1° |
| C10 | C11 | C12 | C24 | 179.2° | 179.3° |
| C14 | C13 | C12 | C11 | 0.8° | 0.5° |
| C14 | C13 | C12 | N15 | 179.7° | 179.4° |
| C14 | C13 | C12 | C24 | 179.5° | 180.0° |
| C14 | C13 | N15 | C16 | 0.3° | 0.7° |
| C14 | C13 | N15 | C23 | 180.0° | 179.7° |
| C11 | C12 | C13 | C24 | 178.7° | 179.5° |
| C11 | C12 | C13 | N15 | 179.5° | 179.9° |
| C11 | C12 | C24 | C23 | 179.4° | 179.4° |
| C12 | C11 | C10 | H1 | 179.1° | 180.0° |
| C11 | C12 | C24 | H4 | 0.6° | 0.0° |
| C12 | C13 | N15 | C16 | 179.3° | 180.0° |
| C12 | C13 | N15 | C23 | 0.4° | 0.9° |
| C13 | C12 | C24 | C23 | 1.0° | 0.0° |
| C13 | C12 | C24 | H4 | 179.0° | 179.4° |
| C13 | C12 | C11 | H8 | 179.0° | 180.0° |
| C12 | C13 | C14 | H9 | 178.7° | 179.7° |
| N15 | C13 | C12 | C24 | 0.8° | 0.6° |
| C13 | N15 | C16 | C23 | 179.7° | 178.9° |
| C13 | N15 | C16 | C17 | 81.5° | 85.1° |
| C13 | N15 | C23 | C24 | 0.3° | 1.0° |
| N15 | C13 | C14 | H9 | 1.7° | 0.5° |
| C13 | N15 | C16 | H10 | 38.8° | 35.0° |
| C13 | N15 | C16 | H11 | 158.2° | 155.0° |
| C13 | N15 | C23 | H14 | 179.7° | 179.1° |
| C12 | C24 | C23 | N15 | 0.8° | 0.6° |
| C12 | C24 | C23 | H4 | 180.0° | 179.3° |
| C24 | C12 | C11 | H8 | 0.8° | 0.6° |
| C12 | C24 | C23 | H14 | 179.2° | 179.5° |
| N15 | C16 | C17 | H10 | 120.3° | 120.0° |
| N15 | C16 | C17 | H11 | 120.3° | 120.0° |
| C16 | N15 | C23 | C24 | 180.0° | 180.0° |
| N15 | C16 | C17 | C22 | 156.5° | 90.3° |
| N15 | C16 | C17 | C18 | 25.0° | 90.0° |
| N15 | C16 | H10 | H11 | 119.0° | 120.0° |
| C16 | N15 | C23 | H14 | 0.0° | 0.0° |
| C17 | C16 | N15 | C23 | 98.8° | 96.0° |
| C16 | C17 | C22 | C18 | 178.5° | 179.8° |
| C16 | C17 | C22 | C21 | 179.5° | 179.7° |
| C16 | C17 | C18 | C19 | 179.4° | 179.7° |
| C16 | C17 | C22 | H3 | 0.5° | 0.2° |
| C17 | C16 | H10 | H11 | 119.1° | 120.0° |
| C16 | C17 | C18 | H12 | 0.6° | 0.2° |
| N15 | C23 | C24 | H14 | 180.0° | 179.9° |
| N15 | C23 | C24 | H4 | 179.2° | 180.0° |
| C23 | N15 | C16 | H10 | 140.9° | 143.9° |
| C23 | N15 | C16 | H11 | 21.5° | 23.9° |
| C17 | C22 | C21 | H3 | 180.0° | 180.0° |
| C17 | C22 | C21 | N20 | 0.6° | 0.1° |
| C22 | C17 | C18 | C19 | 0.9° | 0.1° |
| C17 | C22 | C21 | H2 | 179.5° | 179.9° |
| C22 | C17 | C16 | H10 | 36.2° | 29.7° |
| C22 | C17 | C16 | H11 | 83.2° | 149.7° |
| C22 | C17 | C18 | H12 | 179.2° | 180.0° |
| C21 | C22 | C17 | C18 | 1.0° | 0.1° |
| C22 | C21 | N20 | H2 | 180.0° | 179.9° |
| C22 | C21 | N20 | C19 | 0.0° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | N20 | 0.3° | 0.1° |
| C18 | C17 | C22 | H3 | 179.0° | 180.0° |
| C18 | C17 | C16 | H10 | 145.3° | 150.0° |
| C18 | C17 | C16 | H11 | 95.3° | 30.0° |
| C17 | C18 | C19 | H13 | 179.7° | 180.0° |
| C21 | N20 | C19 | C18 | 0.2° | 0.1° |
| N20 | C21 | C22 | H3 | 179.5° | 180.0° |
| C21 | N20 | C19 | H13 | 179.9° | 180.0° |
| C18 | C19 | N20 | H13 | 180.0° | 179.9° |
| C19 | N20 | C21 | H2 | 179.9° | 180.0° |
| N20 | C19 | C18 | H12 | 179.7° | 180.0° |
| H1 | C10 | C11 | H8 | 1.0° | 0.1° |
| H2 | C21 | C22 | H3 | 0.5° | 0.1° |
| H4 | C24 | C23 | H14 | 0.8° | 0.1° |
| H12 | C18 | C19 | H13 | 0.3° | 0.1° |
