JFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | O09 | sing | 1.43Å | 1.37Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| O09 | C10 | sing | 1.43Å | 1.37Å | |
| C07 | N06 | sing | 1.47Å | 1.38Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| N06 | C11 | sing | 1.47Å | 1.38Å | |
| N06 | C05 | sing | 1.47Å | 1.29Å | |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C04 | N03 | sing | 1.46Å | 1.47Å | |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| N03 | C02 | sing | 1.35Å | 1.47Å | |
| C02 | C12 | sing | 1.48Å | 1.54Å | |
| C12 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | N20 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C08 | C07 | 113.7° | 109.2° |
| C08 | O09 | C10 | 114.7° | 113.8° |
| O09 | C08 | H081 | 108.4° | 109.5° |
| O09 | C08 | H082 | 108.4° | 109.5° |
| C08 | C07 | N06 | 115.3° | 109.3° |
| C08 | C07 | H071 | 108.0° | 109.5° |
| C08 | C07 | H072 | 108.0° | 109.5° |
| C07 | C08 | H081 | 108.4° | 109.5° |
| C07 | C08 | H082 | 108.4° | 109.5° |
| O09 | C10 | C11 | 114.3° | 109.2° |
| O09 | C10 | H101 | 108.3° | 109.5° |
| O09 | C10 | H102 | 108.3° | 109.6° |
| C07 | N06 | C11 | 111.6° | 110.8° |
| C07 | N06 | C05 | 110.8° | 111.0° |
| N06 | C07 | H071 | 108.0° | 109.5° |
| N06 | C07 | H072 | 108.0° | 109.5° |
| C10 | C11 | N06 | 115.1° | 109.2° |
| C11 | C10 | H101 | 108.3° | 109.5° |
| C11 | C10 | H102 | 108.2° | 109.5° |
| C10 | C11 | H111 | 108.1° | 109.5° |
| C10 | C11 | H112 | 108.0° | 109.5° |
| C11 | N06 | C05 | 111.3° | 111.0° |
| N06 | C11 | H111 | 108.1° | 109.5° |
| N06 | C11 | H112 | 108.1° | 109.5° |
| N06 | C05 | C04 | 110.8° | 109.5° |
| N06 | C05 | H051 | 109.1° | 109.5° |
| N06 | C05 | H052 | 109.1° | 109.5° |
| C05 | C04 | N03 | 114.6° | 109.4° |
| C05 | C04 | H041 | 108.2° | 109.5° |
| C05 | C04 | H042 | 108.2° | 109.4° |
| C04 | C05 | H051 | 109.1° | 109.4° |
| C04 | C05 | H052 | 109.1° | 109.4° |
| C04 | N03 | C02 | 121.7° | 120.0° |
| N03 | C04 | H041 | 108.2° | 109.5° |
| N03 | C04 | H042 | 108.2° | 109.5° |
| C04 | N03 | H031 | 119.1° | 120.1° |
| O01 | C02 | N03 | 120.0° | 120.0° |
| O01 | C02 | C12 | 119.4° | 120.0° |
| N03 | C02 | C12 | 120.5° | 120.0° |
| C02 | N03 | H031 | 119.2° | 120.0° |
| C02 | C12 | C24 | 119.6° | 120.1° |
| C02 | C12 | C13 | 120.7° | 120.1° |
| C24 | C12 | C13 | 119.7° | 119.8° |
| C12 | C24 | C23 | 120.2° | 119.8° |
| C12 | C24 | H241 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.2° | 119.8° |
| C12 | C13 | H131 | 119.9° | 120.1° |
| C24 | C23 | C15 | 119.9° | 120.1° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | H241 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.2° |
| C14 | C13 | H131 | 119.9° | 120.1° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| C23 | C15 | C14 | 120.1° | 120.3° |
| C23 | C15 | C16 | 121.3° | 119.9° |
| C15 | C23 | H231 | 120.1° | 119.9° |
| C14 | C15 | C16 | 118.6° | 119.9° |
| C15 | C14 | H141 | 120.0° | 119.9° |
| C15 | C16 | C17 | 113.6° | 109.5° |
| C15 | C16 | H162 | 108.4° | 109.5° |
| C15 | C16 | H161 | 108.4° | 109.5° |
| C22 | C21 | N20 | 120.4° | 120.8° |
| C21 | C22 | C17 | 119.1° | 119.2° |
| C22 | C21 | H211 | 119.8° | 119.6° |
| C21 | C22 | H221 | 120.4° | 120.4° |
| C21 | N20 | C19 | 122.0° | 121.7° |
| N20 | C21 | H211 | 119.8° | 119.6° |
| C22 | C17 | C16 | 119.7° | 120.8° |
| C22 | C17 | C18 | 119.4° | 118.4° |
| C17 | C22 | H221 | 120.4° | 120.4° |
| N20 | C19 | C18 | 120.8° | 120.8° |
| N20 | C19 | H191 | 119.6° | 119.6° |
| C16 | C17 | C18 | 120.9° | 120.8° |
| C17 | C16 | H162 | 108.4° | 109.5° |
| C17 | C16 | H161 | 108.4° | 109.5° |
| C17 | C18 | C19 | 118.3° | 119.2° |
| C17 | C18 | H181 | 120.9° | 120.4° |
| C19 | C18 | H181 | 120.9° | 120.4° |
| C18 | C19 | H191 | 119.6° | 119.6° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.6° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C08 | C07 | H081 | 120.6° | 119.9° |
| O09 | C08 | C07 | H082 | 120.6° | 119.9° |
| O09 | C08 | C07 | N06 | 12.4° | 56.8° |
| C08 | O09 | C10 | C11 | 49.1° | 58.7° |
| O09 | C08 | C07 | H071 | 133.2° | 176.8° |
| O09 | C08 | C07 | H072 | 108.5° | 63.1° |
| O09 | C08 | H081 | H082 | 118.1° | 120.2° |
| C08 | O09 | C10 | H101 | 71.6° | 61.2° |
| C08 | O09 | C10 | H102 | 169.8° | 178.7° |
| C07 | C08 | O09 | C10 | 38.6° | 58.7° |
| C08 | C07 | N06 | H071 | 120.8° | 119.9° |
| C08 | C07 | N06 | H072 | 120.8° | 119.9° |
| C08 | C07 | N06 | C11 | 51.9° | 58.6° |
| C08 | C07 | N06 | C05 | 176.6° | 177.6° |
| C08 | C07 | H071 | H072 | 117.3° | 120.1° |
| C07 | C08 | H081 | H082 | 118.1° | 120.1° |
| O09 | C10 | C11 | H101 | 120.7° | 119.9° |
| O09 | C10 | C11 | H102 | 120.7° | 120.0° |
| O09 | C10 | C11 | N06 | 8.1° | 56.9° |
| C10 | O09 | C08 | H081 | 159.2° | 178.6° |
| C10 | O09 | C08 | H082 | 82.0° | 61.2° |
| O09 | C10 | H101 | H102 | 117.8° | 120.2° |
| O09 | C10 | C11 | H111 | 128.9° | 63.1° |
| O09 | C10 | C11 | H112 | 112.7° | 176.8° |
| C07 | N06 | C11 | C10 | 41.2° | 58.6° |
| C07 | N06 | C11 | C05 | 124.4° | 123.8° |
| C07 | N06 | C05 | C04 | 81.5° | 170.0° |
| C07 | N06 | C05 | H051 | 38.7° | 70.1° |
| C07 | N06 | C05 | H052 | 158.2° | 50.0° |
| N06 | C07 | H071 | H072 | 117.4° | 120.1° |
| N06 | C07 | C08 | H081 | 108.2° | 176.7° |
| N06 | C07 | C08 | H082 | 133.0° | 63.1° |
| C07 | N06 | C11 | H111 | 79.6° | 61.3° |
| C07 | N06 | C11 | H112 | 162.0° | 178.5° |
| C10 | C11 | N06 | H111 | 120.8° | 119.9° |
| C10 | C11 | N06 | H112 | 120.8° | 119.9° |
| C10 | C11 | N06 | C05 | 165.6° | 177.6° |
| C11 | C10 | H101 | H102 | 117.8° | 120.1° |
| C10 | C11 | H111 | H112 | 117.4° | 120.1° |
| C11 | N06 | C05 | C04 | 153.6° | 66.4° |
| C11 | N06 | C05 | H051 | 86.2° | 53.6° |
| C11 | N06 | C05 | H052 | 33.4° | 173.6° |
| C11 | N06 | C07 | H071 | 172.8° | 178.6° |
| C11 | N06 | C07 | H072 | 68.9° | 61.3° |
| N06 | C11 | C10 | H101 | 112.6° | 63.1° |
| N06 | C11 | C10 | H102 | 128.8° | 176.9° |
| N06 | C11 | H111 | H112 | 117.5° | 120.1° |
| N06 | C05 | C04 | H051 | 120.2° | 120.0° |
| N06 | C05 | C04 | H052 | 120.2° | 120.1° |
| N06 | C05 | C04 | N03 | 171.1° | 180.0° |
| N06 | C05 | C04 | H041 | 50.4° | 60.0° |
| N06 | C05 | C04 | H042 | 68.1° | 60.1° |
| N06 | C05 | H051 | H052 | 119.4° | 120.1° |
| C05 | N06 | C07 | H071 | 62.5° | 57.7° |
| C05 | N06 | C07 | H072 | 55.8° | 62.5° |
| C05 | N06 | C11 | H111 | 44.8° | 62.5° |
| C05 | N06 | C11 | H112 | 73.6° | 57.7° |
| C05 | C04 | N03 | H041 | 120.7° | 120.0° |
| C05 | C04 | N03 | H042 | 120.8° | 120.0° |
| C05 | C04 | N03 | C02 | 75.7° | 180.0° |
| C05 | C04 | H041 | H042 | 117.7° | 120.0° |
| C04 | C05 | H051 | H052 | 119.4° | 119.9° |
| C05 | C04 | N03 | H031 | 104.3° | 0.0° |
| C04 | N03 | C02 | O01 | 2.6° | 0.2° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | C12 | 179.2° | 180.0° |
| N03 | C04 | H041 | H042 | 117.7° | 120.0° |
| N03 | C04 | C05 | H051 | 68.7° | 60.0° |
| N03 | C04 | C05 | H052 | 50.9° | 60.0° |
| O01 | C02 | N03 | C12 | 176.7° | 179.8° |
| O01 | C02 | C12 | C24 | 2.3° | 0.2° |
| O01 | C02 | C12 | C13 | 175.9° | 180.0° |
| O01 | C02 | N03 | H031 | 177.4° | 179.7° |
| N03 | C02 | C12 | C24 | 179.0° | 180.0° |
| N03 | C02 | C12 | C13 | 0.8° | 0.2° |
| C02 | N03 | C04 | H041 | 163.6° | 60.1° |
| C02 | N03 | C04 | H042 | 45.1° | 60.0° |
| C02 | C12 | C24 | C13 | 178.2° | 179.8° |
| C02 | C12 | C24 | C23 | 179.3° | 179.7° |
| C02 | C12 | C13 | C14 | 179.1° | 179.9° |
| C02 | C12 | C13 | H131 | 0.9° | 0.0° |
| C02 | C12 | C24 | H241 | 0.7° | 0.1° |
| C12 | C02 | N03 | H031 | 0.8° | 0.1° |
| C12 | C24 | C23 | H241 | 180.0° | 179.8° |
| C24 | C12 | C13 | C14 | 0.9° | 0.2° |
| C12 | C24 | C23 | C15 | 0.8° | 0.5° |
| C24 | C12 | C13 | H131 | 179.1° | 179.8° |
| C12 | C24 | C23 | H231 | 179.3° | 179.8° |
| C13 | C12 | C24 | C23 | 1.0° | 0.5° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C13 | C12 | C24 | H241 | 179.0° | 179.7° |
| C24 | C23 | C15 | H231 | 180.0° | 179.7° |
| C24 | C23 | C15 | C14 | 0.3° | 0.3° |
| C24 | C23 | C15 | C16 | 178.7° | 179.7° |
| C13 | C14 | C15 | C23 | 0.2° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C23 | C15 | C14 | C16 | 179.1° | 180.0° |
| C23 | C15 | C16 | C17 | 34.5° | 90.0° |
| C23 | C15 | C14 | H141 | 179.8° | 180.0° |
| C23 | C15 | C16 | H162 | 86.1° | 30.0° |
| C23 | C15 | C16 | H161 | 155.1° | 150.0° |
| C15 | C23 | C24 | H241 | 179.2° | 179.7° |
| C14 | C15 | C16 | C17 | 146.4° | 90.0° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| C14 | C15 | C16 | H162 | 93.0° | 150.0° |
| C14 | C15 | C16 | H161 | 25.8° | 30.0° |
| C14 | C15 | C23 | H231 | 179.7° | 180.0° |
| C15 | C16 | C17 | C22 | 58.9° | 90.2° |
| C15 | C16 | C17 | H162 | 120.6° | 120.0° |
| C15 | C16 | C17 | H161 | 120.6° | 120.0° |
| C15 | C16 | C17 | C18 | 122.5° | 90.0° |
| C16 | C15 | C14 | H141 | 1.1° | 0.0° |
| C15 | C16 | H162 | H161 | 118.1° | 120.0° |
| C16 | C15 | C23 | H231 | 1.2° | 0.0° |
| C22 | C21 | N20 | H211 | 180.0° | 179.9° |
| C21 | C22 | C17 | H221 | 180.0° | 180.0° |
| C22 | C21 | N20 | C19 | 1.1° | 0.3° |
| C21 | C22 | C17 | C16 | 179.4° | 180.0° |
| C21 | C22 | C17 | C18 | 0.8° | 0.2° |
| N20 | C21 | C22 | C17 | 0.1° | 0.0° |
| C21 | N20 | C19 | C18 | 1.3° | 0.3° |
| C21 | N20 | C19 | H191 | 178.7° | 179.8° |
| N20 | C21 | C22 | H221 | 179.9° | 180.0° |
| C22 | C17 | C16 | C18 | 178.6° | 179.8° |
| C22 | C17 | C18 | C19 | 0.6° | 0.2° |
| C22 | C17 | C16 | H162 | 179.5° | 149.7° |
| C22 | C17 | C16 | H161 | 61.7° | 29.8° |
| C22 | C17 | C18 | H181 | 179.4° | 179.8° |
| C17 | C22 | C21 | H211 | 179.9° | 179.9° |
| N20 | C19 | C18 | C17 | 0.4° | 0.1° |
| N20 | C19 | C18 | H191 | 180.0° | 179.9° |
| N20 | C19 | C18 | H181 | 179.6° | 180.0° |
| C19 | N20 | C21 | H211 | 178.8° | 179.7° |
| C16 | C17 | C18 | C19 | 179.2° | 180.0° |
| C17 | C16 | H162 | H161 | 118.2° | 120.0° |
| C16 | C17 | C18 | H181 | 0.8° | 0.0° |
| C16 | C17 | C22 | H221 | 0.6° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H162 | 1.9° | 30.0° |
| C18 | C17 | C16 | H161 | 116.9° | 150.0° |
| C17 | C18 | C19 | H191 | 179.6° | 180.0° |
| C18 | C17 | C22 | H221 | 179.2° | 179.8° |
| H041 | C04 | C05 | H051 | 170.6° | 60.0° |
| H041 | C04 | C05 | H052 | 69.9° | 180.0° |
| H041 | C04 | N03 | H031 | 16.4° | 120.0° |
| H042 | C04 | C05 | H051 | 52.1° | 180.0° |
| H042 | C04 | C05 | H052 | 171.6° | 60.0° |
| H042 | C04 | N03 | H031 | 134.9° | 119.9° |
| H071 | C07 | C08 | H081 | 12.6° | 63.3° |
| H071 | C07 | C08 | H082 | 106.2° | 56.9° |
| H072 | C07 | C08 | H081 | 130.9° | 56.8° |
| H072 | C07 | C08 | H082 | 12.1° | 177.0° |
| H101 | C10 | C11 | H111 | 8.2° | 176.9° |
| H101 | C10 | C11 | H112 | 126.6° | 56.8° |
| H102 | C10 | C11 | H111 | 110.4° | 56.9° |
| H102 | C10 | C11 | H112 | 8.0° | 63.2° |
| H131 | C13 | C14 | H141 | 0.5° | 0.0° |
| H181 | C18 | C19 | H191 | 0.4° | 0.1° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
| H231 | C23 | C24 | H241 | 0.7° | 0.1° |
