JMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C18 | doub | 1.31Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.34Å | 1.30Å | Aromatic |
| C18 | N07 | sing | 1.36Å | 1.34Å | Aromatic |
| N19 | C16 | sing | 1.40Å | 1.48Å | |
| N19 | C20 | sing | 1.35Å | 1.47Å | |
| C16 | C15 | doub | 1.35Å | 1.40Å | Aromatic |
| C28 | C14 | trip | 1.17Å | 1.22Å | |
| C21 | C20 | sing | 1.51Å | 1.47Å | |
| C21 | C23 | sing | 1.55Å | 1.54Å | |
| C21 | C26 | sing | 1.55Å | 1.57Å | |
| N07 | C15 | sing | 1.38Å | 1.32Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.50Å | |
| C20 | O22 | doub | 1.21Å | 1.15Å | |
| C23 | C24 | sing | 1.54Å | 1.35Å | |
| C26 | N25 | sing | 1.47Å | 1.31Å | |
| C14 | C13 | sing | 1.47Å | 1.54Å | |
| C04 | C05 | doub | 1.39Å | 1.51Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.56Å | Aromatic |
| N25 | C24 | sing | 1.47Å | 1.63Å | |
| N25 | C27 | sing | 1.37Å | 1.43Å | |
| C05 | C06 | sing | 1.38Å | 1.57Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.55Å | Aromatic |
| C27 | N29 | doub | 1.29Å | 1.32Å | |
| C06 | C01 | doub | 1.40Å | 1.52Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.55Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C01 | C08 | sing | 1.48Å | 1.54Å | |
| C08 | O10 | doub | 1.22Å | 1.15Å | |
| C08 | N09 | sing | 1.35Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| N09 | C11 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.05Å | 1.06Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å | |
| N19 | H23 | sing | 0.97Å | 1.00Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| N29 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N17 | C16 | 107.9° | 109.4° |
| N17 | C18 | N07 | 108.0° | 108.8° |
| N17 | C18 | H18 | 126.0° | 125.6° |
| N17 | C16 | N19 | 124.3° | 125.9° |
| N17 | C16 | C15 | 108.2° | 108.1° |
| C18 | N07 | C15 | 108.5° | 107.0° |
| C18 | N07 | C04 | 124.4° | 126.5° |
| N07 | C18 | H18 | 126.0° | 125.6° |
| C16 | N19 | C20 | 123.6° | 120.0° |
| N19 | C16 | C15 | 127.4° | 126.0° |
| C16 | N19 | H23 | 118.2° | 120.1° |
| N19 | C20 | C21 | 117.8° | 120.0° |
| N19 | C20 | O22 | 121.6° | 120.0° |
| C20 | N19 | H23 | 118.2° | 119.9° |
| C16 | C15 | N07 | 107.4° | 106.7° |
| C16 | C15 | H3 | 126.3° | 126.7° |
| C28 | C14 | C13 | 179.8° | 180.0° |
| C14 | C28 | H9 | 180.0° | 180.0° |
| C20 | C21 | C23 | 111.8° | 111.0° |
| C20 | C21 | C26 | 109.1° | 111.0° |
| C21 | C20 | O22 | 120.6° | 120.0° |
| C20 | C21 | H4 | 111.7° | 110.9° |
| C23 | C21 | C26 | 102.9° | 101.6° |
| C21 | C23 | C24 | 104.6° | 102.9° |
| C23 | C21 | H4 | 110.7° | 111.0° |
| C21 | C23 | H19 | 110.7° | 110.7° |
| C21 | C23 | H20 | 110.7° | 110.7° |
| C21 | C26 | N25 | 104.6° | 104.9° |
| C26 | C21 | H4 | 110.3° | 111.0° |
| C21 | C26 | H7 | 110.7° | 110.4° |
| C21 | C26 | H8 | 110.7° | 110.3° |
| C15 | N07 | C04 | 127.2° | 126.5° |
| N07 | C15 | H3 | 126.3° | 126.6° |
| N07 | C04 | C05 | 118.9° | 119.9° |
| N07 | C04 | C03 | 120.9° | 120.0° |
| C23 | C24 | N25 | 107.5° | 107.3° |
| C23 | C24 | H5 | 109.9° | 109.9° |
| C23 | C24 | H6 | 110.0° | 109.9° |
| C24 | C23 | H19 | 110.7° | 110.7° |
| C24 | C23 | H20 | 110.7° | 110.7° |
| C26 | N25 | C24 | 107.4° | 108.7° |
| C26 | N25 | C27 | 125.4° | 125.7° |
| N25 | C26 | H7 | 110.7° | 110.4° |
| N25 | C26 | H8 | 110.7° | 110.4° |
| C14 | C13 | C12 | 109.5° | 109.5° |
| C14 | C13 | H1 | 109.4° | 109.4° |
| C14 | C13 | H2 | 109.4° | 109.5° |
| C05 | C04 | C03 | 120.2° | 120.1° |
| C04 | C05 | C06 | 120.0° | 120.1° |
| C04 | C05 | H12 | 120.0° | 120.0° |
| C04 | C03 | C02 | 119.7° | 120.1° |
| C04 | C03 | H11 | 120.1° | 119.9° |
| C24 | N25 | C27 | 127.3° | 125.6° |
| N25 | C24 | H5 | 110.0° | 109.9° |
| N25 | C24 | H6 | 110.0° | 110.0° |
| N25 | C27 | N29 | 119.7° | 120.0° |
| N25 | C27 | H21 | 120.1° | 120.0° |
| C05 | C06 | C01 | 119.9° | 119.9° |
| C06 | C05 | H12 | 120.0° | 119.9° |
| C05 | C06 | H13 | 120.0° | 120.1° |
| C03 | C02 | C01 | 120.0° | 120.0° |
| C03 | C02 | H10 | 120.0° | 120.0° |
| C02 | C03 | H11 | 120.1° | 120.0° |
| N29 | C27 | H21 | 120.2° | 120.0° |
| C27 | N29 | H24 | 112.0° | 120.1° |
| C06 | C01 | C02 | 120.1° | 119.8° |
| C06 | C01 | C08 | 119.5° | 120.1° |
| C01 | C06 | H13 | 120.1° | 120.0° |
| C02 | C01 | C08 | 120.4° | 120.1° |
| C01 | C02 | H10 | 120.0° | 120.0° |
| C13 | C12 | C11 | 108.9° | 109.5° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.4° | 109.5° |
| C13 | C12 | H16 | 109.6° | 109.5° |
| C13 | C12 | H17 | 109.6° | 109.5° |
| C01 | C08 | O10 | 120.2° | 120.0° |
| C01 | C08 | N09 | 119.7° | 120.0° |
| O10 | C08 | N09 | 120.2° | 120.0° |
| C08 | N09 | C11 | 120.0° | 120.0° |
| C08 | N09 | H22 | 120.0° | 120.0° |
| C12 | C11 | N09 | 108.6° | 109.5° |
| C12 | C11 | H14 | 109.7° | 109.5° |
| C12 | C11 | H15 | 109.7° | 109.5° |
| C11 | C12 | H16 | 109.6° | 109.5° |
| C11 | C12 | H17 | 109.6° | 109.5° |
| N09 | C11 | H14 | 109.7° | 109.4° |
| N09 | C11 | H15 | 109.7° | 109.4° |
| C11 | N09 | H22 | 120.0° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.9° |
| H7 | C26 | H8 | 109.5° | 110.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H19 | C23 | H20 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C18 | N07 | H18 | 180.0° | 179.7° |
| C18 | N17 | C16 | N19 | 179.3° | 179.9° |
| C18 | N17 | C16 | C15 | 0.4° | 0.1° |
| N17 | C18 | N07 | C15 | 0.0° | 0.2° |
| N17 | C18 | N07 | C04 | 180.0° | 180.0° |
| C16 | N17 | C18 | N07 | 0.3° | 0.1° |
| N17 | C16 | N19 | C15 | 178.7° | 180.0° |
| N17 | C16 | N19 | C20 | 165.7° | 180.0° |
| N17 | C16 | C15 | N07 | 0.4° | 0.2° |
| N17 | C16 | C15 | H3 | 179.7° | 180.0° |
| C16 | N17 | C18 | H18 | 179.7° | 179.8° |
| N17 | C16 | N19 | H23 | 14.3° | 0.0° |
| C18 | N07 | C15 | C16 | 0.2° | 0.3° |
| C18 | N07 | C15 | C04 | 180.0° | 179.8° |
| C18 | N07 | C04 | C05 | 43.1° | 0.1° |
| C18 | N07 | C04 | C03 | 136.0° | 179.7° |
| C18 | N07 | C15 | H3 | 179.8° | 179.9° |
| C16 | N19 | C20 | H23 | 180.0° | 180.0° |
| C16 | N19 | C20 | C21 | 179.5° | 180.0° |
| N19 | C16 | C15 | N07 | 179.2° | 179.8° |
| C16 | N19 | C20 | O22 | 0.1° | 0.0° |
| N19 | C16 | C15 | H3 | 0.8° | 0.1° |
| C20 | N19 | C16 | C15 | 15.6° | 0.0° |
| N19 | C20 | C21 | O22 | 179.5° | 180.0° |
| N19 | C20 | C21 | C23 | 175.7° | 180.0° |
| N19 | C20 | C21 | C26 | 71.2° | 67.8° |
| N19 | C20 | C21 | H4 | 51.0° | 56.1° |
| C16 | C15 | N07 | H3 | 180.0° | 179.8° |
| C16 | C15 | N07 | C04 | 179.8° | 180.0° |
| C15 | C16 | N19 | H23 | 164.4° | 180.0° |
| C28 | C14 | C13 | C12 | 89.5° | 122.3° |
| C28 | C14 | C13 | H1 | 150.5° | 117.6° |
| C28 | C14 | C13 | H2 | 30.5° | 2.3° |
| C20 | C21 | C23 | C26 | 116.9° | 118.0° |
| C20 | C21 | C23 | H4 | 125.3° | 123.9° |
| C20 | C21 | C26 | H4 | 123.1° | 123.8° |
| C20 | C21 | C23 | C24 | 149.6° | 153.5° |
| C20 | C21 | C26 | N25 | 154.8° | 155.1° |
| C20 | C21 | C26 | H7 | 35.5° | 36.2° |
| C20 | C21 | C26 | H8 | 86.0° | 86.1° |
| C20 | C21 | C23 | H19 | 91.2° | 88.1° |
| C20 | C21 | C23 | H20 | 30.3° | 35.2° |
| C21 | C20 | N19 | H23 | 0.5° | 0.0° |
| C23 | C21 | C26 | H4 | 118.1° | 118.1° |
| C23 | C21 | C20 | O22 | 4.7° | 0.0° |
| C21 | C23 | C24 | H19 | 119.2° | 118.4° |
| C21 | C23 | C24 | H20 | 119.2° | 118.4° |
| C23 | C21 | C26 | N25 | 36.0° | 37.0° |
| C21 | C23 | C24 | N25 | 18.6° | 22.2° |
| C21 | C23 | C24 | H5 | 101.1° | 97.2° |
| C21 | C23 | C24 | H6 | 138.3° | 141.7° |
| C23 | C21 | C26 | H7 | 83.3° | 81.9° |
| C23 | C21 | C26 | H8 | 155.2° | 155.8° |
| C21 | C23 | H19 | H20 | 122.3° | 123.3° |
| C26 | C21 | C20 | O22 | 108.3° | 112.2° |
| C26 | C21 | C23 | C24 | 32.7° | 35.5° |
| C21 | C26 | N25 | H7 | 119.2° | 118.9° |
| C21 | C26 | N25 | H8 | 119.2° | 118.8° |
| C21 | C26 | N25 | C24 | 24.6° | 24.1° |
| C21 | C26 | N25 | C27 | 155.3° | 155.8° |
| C21 | C26 | H7 | H8 | 122.2° | 122.3° |
| C26 | C21 | C23 | H19 | 151.9° | 153.8° |
| C26 | C21 | C23 | H20 | 86.6° | 82.8° |
| C15 | N07 | C04 | C05 | 136.9° | 179.8° |
| C15 | N07 | C04 | C03 | 43.9° | 0.1° |
| C15 | N07 | C18 | H18 | 180.0° | 179.9° |
| N07 | C04 | C05 | C03 | 179.2° | 179.8° |
| N07 | C04 | C05 | C06 | 179.7° | 180.0° |
| N07 | C04 | C03 | C02 | 179.6° | 179.8° |
| C04 | N07 | C15 | H3 | 0.2° | 0.1° |
| N07 | C04 | C03 | H11 | 0.4° | 0.3° |
| N07 | C04 | C05 | H12 | 0.4° | 0.2° |
| C04 | N07 | C18 | H18 | 0.0° | 0.3° |
| O22 | C20 | C21 | H4 | 129.4° | 123.9° |
| O22 | C20 | N19 | H23 | 179.9° | 180.0° |
| C23 | C24 | N25 | C26 | 4.4° | 1.1° |
| C23 | C24 | N25 | H5 | 119.7° | 119.4° |
| C23 | C24 | N25 | H6 | 119.7° | 119.5° |
| C23 | C24 | N25 | C27 | 175.6° | 178.9° |
| C24 | C23 | C21 | H4 | 85.1° | 82.6° |
| C23 | C24 | H5 | H6 | 120.9° | 121.0° |
| C24 | C23 | H19 | H20 | 122.3° | 123.2° |
| C26 | N25 | C24 | C27 | 180.0° | 179.9° |
| C26 | N25 | C27 | N29 | 179.5° | 180.0° |
| N25 | C26 | C21 | H4 | 82.2° | 81.1° |
| C26 | N25 | C24 | H5 | 124.1° | 120.5° |
| C26 | N25 | C24 | H6 | 115.3° | 118.4° |
| N25 | C26 | H7 | H8 | 122.3° | 122.3° |
| C26 | N25 | C27 | H21 | 0.5° | 0.0° |
| C14 | C13 | C12 | H1 | 120.0° | 120.0° |
| C14 | C13 | C12 | H2 | 120.0° | 120.0° |
| C14 | C13 | C12 | C11 | 151.0° | 180.0° |
| C14 | C13 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | C28 | H9 | 33.5° | 137.9° |
| C14 | C13 | C12 | H16 | 31.1° | 60.0° |
| C14 | C13 | C12 | H17 | 89.1° | 60.0° |
| C04 | C05 | C06 | H12 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C04 | C05 | C06 | C01 | 0.2° | 0.5° |
| C05 | C04 | C03 | H11 | 179.6° | 179.9° |
| C04 | C05 | C06 | H13 | 179.8° | 179.9° |
| C03 | C04 | C05 | C06 | 0.5° | 0.2° |
| C04 | C03 | C02 | H11 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H10 | 179.9° | 180.0° |
| C03 | C04 | C05 | H12 | 179.5° | 180.0° |
| C24 | N25 | C27 | N29 | 0.6° | 0.1° |
| N25 | C24 | H5 | H6 | 120.9° | 121.2° |
| C24 | N25 | C26 | H7 | 94.6° | 94.8° |
| C24 | N25 | C26 | H8 | 143.9° | 142.9° |
| N25 | C24 | C23 | H19 | 137.8° | 140.6° |
| N25 | C24 | C23 | H20 | 100.6° | 96.1° |
| C24 | N25 | C27 | H21 | 179.4° | 179.9° |
| N25 | C27 | N29 | H21 | 180.0° | 179.9° |
| C27 | N25 | C24 | H5 | 55.9° | 59.5° |
| C27 | N25 | C24 | H6 | 64.7° | 61.6° |
| C27 | N25 | C26 | H7 | 85.4° | 85.3° |
| C27 | N25 | C26 | H8 | 36.1° | 37.0° |
| N25 | C27 | N29 | H24 | 180.0° | 180.0° |
| C05 | C06 | C01 | H13 | 180.0° | 179.4° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | C08 | 179.8° | 179.8° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | H10 | 180.0° | 180.0° |
| C03 | C02 | C01 | C08 | 179.9° | 180.0° |
| C06 | C01 | C02 | C08 | 179.7° | 179.7° |
| C06 | C01 | C08 | O10 | 167.4° | 179.7° |
| C06 | C01 | C08 | N09 | 12.1° | 0.3° |
| C06 | C01 | C02 | H10 | 179.9° | 179.7° |
| C01 | C06 | C05 | H12 | 179.8° | 179.7° |
| C02 | C01 | C08 | O10 | 12.3° | 0.0° |
| C02 | C01 | C08 | N09 | 168.2° | 180.0° |
| C01 | C02 | C03 | H11 | 179.9° | 180.0° |
| C02 | C01 | C06 | H13 | 179.9° | 180.0° |
| C13 | C12 | C11 | H16 | 119.9° | 120.0° |
| C13 | C12 | C11 | H17 | 119.9° | 120.0° |
| C13 | C12 | C11 | N09 | 48.2° | 180.0° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C13 | C12 | C11 | H14 | 168.1° | 60.0° |
| C13 | C12 | C11 | H15 | 71.6° | 60.0° |
| C13 | C12 | H16 | H17 | 120.3° | 120.0° |
| C01 | C08 | O10 | N09 | 179.5° | 180.0° |
| C01 | C08 | N09 | C11 | 179.7° | 180.0° |
| C08 | C01 | C02 | H10 | 0.1° | 0.0° |
| C08 | C01 | C06 | H13 | 0.2° | 0.3° |
| C01 | C08 | N09 | H22 | 0.3° | 0.0° |
| O10 | C08 | N09 | C11 | 0.2° | 0.0° |
| O10 | C08 | N09 | H22 | 179.7° | 180.0° |
| C08 | N09 | C11 | C12 | 92.2° | 180.0° |
| C08 | N09 | C11 | H22 | 180.0° | 180.0° |
| C08 | N09 | C11 | H14 | 27.7° | 60.0° |
| C08 | N09 | C11 | H15 | 147.9° | 60.0° |
| C12 | C11 | N09 | H14 | 119.8° | 120.0° |
| C12 | C11 | N09 | H15 | 119.9° | 120.0° |
| C11 | C12 | C13 | H1 | 89.0° | 60.0° |
| C11 | C12 | C13 | H2 | 31.0° | 60.0° |
| C12 | C11 | H14 | H15 | 120.4° | 120.0° |
| C11 | C12 | H16 | H17 | 120.2° | 120.0° |
| C12 | C11 | N09 | H22 | 87.8° | 0.0° |
| N09 | C11 | H14 | H15 | 120.4° | 120.0° |
| N09 | C11 | C12 | H16 | 71.7° | 60.0° |
| N09 | C11 | C12 | H17 | 168.2° | 60.0° |
| H1 | C13 | C12 | H16 | 151.1° | 60.0° |
| H1 | C13 | C12 | H17 | 30.9° | 180.0° |
| H2 | C13 | C12 | H16 | 88.9° | 180.0° |
| H2 | C13 | C12 | H17 | 150.9° | 60.0° |
| H4 | C21 | C26 | H7 | 158.6° | 160.0° |
| H4 | C21 | C26 | H8 | 37.1° | 37.7° |
| H4 | C21 | C23 | H19 | 34.1° | 35.8° |
| H4 | C21 | C23 | H20 | 155.6° | 159.1° |
| H5 | C24 | C23 | H19 | 18.1° | 21.2° |
| H5 | C24 | C23 | H20 | 139.7° | 144.4° |
| H6 | C24 | C23 | H19 | 102.4° | 99.9° |
| H6 | C24 | C23 | H20 | 19.1° | 23.4° |
| H10 | C02 | C03 | H11 | 0.1° | 0.0° |
| H12 | C05 | C06 | H13 | 0.2° | 0.2° |
| H14 | C11 | C12 | H16 | 48.2° | 180.0° |
| H14 | C11 | C12 | H17 | 72.0° | 60.0° |
| H14 | C11 | N09 | H22 | 152.4° | 120.0° |
| H15 | C11 | C12 | H16 | 168.4° | 60.0° |
| H15 | C11 | C12 | H17 | 48.3° | 180.0° |
| H15 | C11 | N09 | H22 | 32.1° | 119.9° |
| H21 | C27 | N29 | H24 | 0.0° | 0.0° |
