IFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.43Å | Aromatic |
| C01 | C04 | doub | 1.35Å | 1.49Å | Aromatic |
| C01 | CL05 | sing | 1.74Å | 1.69Å | |
| C04 | N06 | sing | 1.36Å | 1.48Å | Aromatic |
| C03 | C07 | sing | 1.41Å | 1.52Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.38Å | Aromatic |
| C07 | N08 | doub | 1.33Å | 1.34Å | Aromatic |
| N08 | C09 | sing | 1.33Å | 1.34Å | Aromatic |
| N06 | N10 | sing | 1.40Å | 1.42Å | Aromatic |
| C09 | N10 | doub | 1.31Å | 1.38Å | Aromatic |
| C09 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | doub | 1.31Å | 1.34Å | Aromatic |
| N14 | C15 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | N16 | doub | 1.31Å | 1.36Å | Aromatic |
| C13 | N17 | sing | 1.34Å | 1.34Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | N18 | sing | 1.40Å | 1.42Å | |
| N18 | C19 | sing | 1.49Å | 1.43Å | |
| C19 | C20 | sing | 1.54Å | 1.51Å | |
| C20 | C21 | sing | 1.54Å | 1.47Å | |
| N18 | C22 | sing | 1.49Å | 1.41Å | |
| C21 | C22 | sing | 1.54Å | 1.50Å | |
| N17 | C23 | sing | 1.47Å | 1.47Å | |
| C02 | H24 | sing | 1.08Å | 1.08Å | |
| C04 | H26 | sing | 1.08Å | 1.08Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C03 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 116.4° | 119.6° |
| C02 | C01 | C04 | 125.3° | 120.2° |
| C02 | C01 | CL05 | 112.3° | 119.9° |
| C01 | C02 | H24 | 121.8° | 120.2° |
| C02 | C03 | C07 | 118.8° | 119.3° |
| C03 | C02 | H24 | 121.8° | 120.2° |
| C02 | C03 | H25 | 120.6° | 120.3° |
| C04 | C01 | CL05 | 122.4° | 119.9° |
| C01 | C04 | N06 | 117.9° | 120.5° |
| C01 | C04 | H26 | 121.1° | 119.8° |
| C04 | N06 | C07 | 116.4° | 120.6° |
| C04 | N06 | N10 | 135.2° | 133.2° |
| N06 | C04 | H26 | 121.1° | 119.7° |
| C03 | C07 | N06 | 125.2° | 119.7° |
| C03 | C07 | N08 | 128.3° | 132.9° |
| C07 | C03 | H25 | 120.6° | 120.4° |
| N06 | C07 | N08 | 106.5° | 107.4° |
| C07 | N06 | N10 | 108.4° | 106.2° |
| C07 | N08 | C09 | 111.3° | 109.7° |
| N08 | C09 | N10 | 108.3° | 109.6° |
| N08 | C09 | C11 | 118.9° | 125.2° |
| N06 | N10 | C09 | 105.4° | 107.1° |
| N10 | C09 | C11 | 132.8° | 125.2° |
| C09 | C11 | C12 | 107.9° | 109.5° |
| C09 | C11 | H27 | 109.9° | 109.5° |
| C09 | C11 | H28 | 109.8° | 109.5° |
| C11 | C12 | C13 | 108.9° | 109.5° |
| C12 | C11 | H27 | 109.8° | 109.5° |
| C12 | C11 | H28 | 109.9° | 109.4° |
| C11 | C12 | H30 | 109.6° | 109.5° |
| C11 | C12 | H29 | 109.6° | 109.4° |
| C12 | C13 | N14 | 127.9° | 125.9° |
| C12 | C13 | N17 | 122.2° | 125.9° |
| C13 | C12 | H30 | 109.6° | 109.5° |
| C13 | C12 | H29 | 109.6° | 109.5° |
| C13 | N14 | C15 | 105.6° | 109.8° |
| N14 | C13 | N17 | 109.8° | 108.2° |
| N14 | C15 | N16 | 111.2° | 108.8° |
| N14 | C15 | N18 | 123.7° | 125.6° |
| C15 | N16 | N17 | 104.6° | 106.7° |
| N16 | C15 | N18 | 125.1° | 125.6° |
| C13 | N17 | N16 | 108.7° | 106.5° |
| C13 | N17 | C23 | 121.5° | 126.7° |
| N16 | N17 | C23 | 129.8° | 126.7° |
| C15 | N18 | C19 | 131.8° | 111.0° |
| C15 | N18 | C22 | 115.1° | 110.9° |
| N18 | C19 | C20 | 106.8° | 104.6° |
| C19 | N18 | C22 | 109.2° | 104.2° |
| N18 | C19 | H32 | 110.1° | 110.4° |
| N18 | C19 | H31 | 110.1° | 110.5° |
| C19 | C20 | C21 | 104.9° | 105.1° |
| C20 | C19 | H32 | 110.1° | 110.4° |
| C20 | C19 | H31 | 110.1° | 110.5° |
| C19 | C20 | H34 | 110.6° | 110.3° |
| C19 | C20 | H33 | 110.6° | 110.4° |
| C20 | C21 | C22 | 106.0° | 105.1° |
| C21 | C20 | H34 | 110.6° | 110.3° |
| C21 | C20 | H33 | 110.6° | 110.3° |
| C20 | C21 | H36 | 110.3° | 110.4° |
| C20 | C21 | H35 | 110.4° | 110.3° |
| N18 | C22 | C21 | 108.3° | 104.5° |
| N18 | C22 | H37 | 109.8° | 110.4° |
| N18 | C22 | H38 | 109.8° | 110.5° |
| C22 | C21 | H36 | 110.3° | 110.3° |
| C22 | C21 | H35 | 110.3° | 110.3° |
| C21 | C22 | H37 | 109.8° | 110.4° |
| C21 | C22 | H38 | 109.7° | 110.4° |
| N17 | C23 | H40 | 109.5° | 109.5° |
| N17 | C23 | H39 | 109.5° | 109.5° |
| N17 | C23 | H41 | 109.5° | 109.5° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H32 | C19 | H31 | 109.5° | 110.4° |
| H34 | C20 | H33 | 109.4° | 110.4° |
| H36 | C21 | H35 | 109.5° | 110.4° |
| H37 | C22 | H38 | 109.5° | 110.4° |
| H40 | C23 | H39 | 109.5° | 109.5° |
| H40 | C23 | H41 | 109.5° | 109.5° |
| H39 | C23 | H41 | 109.5° | 109.5° |
| H30 | C12 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H24 | 180.0° | 180.0° |
| C02 | C01 | C04 | CL05 | 178.9° | 179.7° |
| C02 | C01 | C04 | N06 | 1.6° | 0.0° |
| C01 | C02 | C03 | C07 | 0.0° | 0.1° |
| C02 | C01 | C04 | H26 | 178.4° | 180.0° |
| C01 | C02 | C03 | H25 | 180.0° | 179.9° |
| C03 | C02 | C01 | C04 | 0.7° | 0.0° |
| C03 | C02 | C01 | CL05 | 179.7° | 179.7° |
| C02 | C03 | C07 | H25 | 180.0° | 179.9° |
| C02 | C03 | C07 | N06 | 0.3° | 0.1° |
| C02 | C03 | C07 | N08 | 178.6° | 180.0° |
| C01 | C04 | N06 | H26 | 180.0° | 180.0° |
| C01 | C04 | N06 | C07 | 1.7° | 0.0° |
| C01 | C04 | N06 | N10 | 179.7° | 180.0° |
| C04 | C01 | C02 | H24 | 179.3° | 180.0° |
| CL05 | C01 | C04 | N06 | 179.5° | 179.7° |
| CL05 | C01 | C02 | H24 | 0.2° | 0.3° |
| CL05 | C01 | C04 | H26 | 0.5° | 0.3° |
| C04 | N06 | C07 | C03 | 1.2° | 0.1° |
| C04 | N06 | C07 | N10 | 178.5° | 180.0° |
| C04 | N06 | C07 | N08 | 179.8° | 180.0° |
| C04 | N06 | N10 | C09 | 178.1° | 180.0° |
| C03 | C07 | N06 | N08 | 178.6° | 179.9° |
| C03 | C07 | N08 | C09 | 178.6° | 179.9° |
| C03 | C07 | N06 | N10 | 179.7° | 179.9° |
| C07 | C03 | C02 | H24 | 179.9° | 179.9° |
| N06 | C07 | N08 | C09 | 2.8° | 0.0° |
| C07 | N06 | N10 | C09 | 0.0° | 0.0° |
| C07 | N06 | C04 | H26 | 178.3° | 180.0° |
| N06 | C07 | C03 | H25 | 179.7° | 180.0° |
| N08 | C07 | N06 | N10 | 1.7° | 0.0° |
| C07 | N08 | C09 | N10 | 2.9° | 0.0° |
| C07 | N08 | C09 | C11 | 177.1° | 179.9° |
| N08 | C07 | C03 | H25 | 1.4° | 0.1° |
| N08 | C09 | N10 | N06 | 1.7° | 0.0° |
| N08 | C09 | N10 | C11 | 179.9° | 179.9° |
| N08 | C09 | C11 | C12 | 93.2° | 90.0° |
| N08 | C09 | C11 | H27 | 147.0° | 150.0° |
| N08 | C09 | C11 | H28 | 26.5° | 30.0° |
| N06 | N10 | C09 | C11 | 178.3° | 179.9° |
| N10 | N06 | C04 | H26 | 0.3° | 0.0° |
| N10 | C09 | C11 | C12 | 86.9° | 90.1° |
| N10 | C09 | C11 | H27 | 32.9° | 29.9° |
| N10 | C09 | C11 | H28 | 153.4° | 149.9° |
| C09 | C11 | C12 | H27 | 119.8° | 120.0° |
| C09 | C11 | C12 | H28 | 119.7° | 120.0° |
| C09 | C11 | C12 | C13 | 175.8° | 180.0° |
| C09 | C11 | H27 | H28 | 120.7° | 120.0° |
| C09 | C11 | C12 | H30 | 55.9° | 60.0° |
| C09 | C11 | C12 | H29 | 64.3° | 60.0° |
| C11 | C12 | C13 | H30 | 119.9° | 120.0° |
| C11 | C12 | C13 | H29 | 119.9° | 120.0° |
| C11 | C12 | C13 | N14 | 38.6° | 90.1° |
| C11 | C12 | C13 | N17 | 142.9° | 90.3° |
| C12 | C11 | H27 | H28 | 120.7° | 120.0° |
| C11 | C12 | H30 | H29 | 120.3° | 119.9° |
| C12 | C13 | N14 | N17 | 178.7° | 179.7° |
| C12 | C13 | N14 | C15 | 179.9° | 179.7° |
| C12 | C13 | N17 | N16 | 180.0° | 179.7° |
| C12 | C13 | N17 | C23 | 0.3° | 0.2° |
| C13 | C12 | C11 | H27 | 64.4° | 60.0° |
| C13 | C12 | C11 | H28 | 56.1° | 60.0° |
| C13 | C12 | H30 | H29 | 120.2° | 120.1° |
| C13 | N14 | C15 | N16 | 1.1° | 0.0° |
| N14 | C13 | N17 | N16 | 1.2° | 0.0° |
| C13 | N14 | C15 | N18 | 179.6° | 180.0° |
| N14 | C13 | N17 | C23 | 178.5° | 180.0° |
| N14 | C13 | C12 | H30 | 158.5° | 29.9° |
| N14 | C13 | C12 | H29 | 81.4° | 150.0° |
| N14 | C15 | N16 | N18 | 179.3° | 179.9° |
| C15 | N14 | C13 | N17 | 1.4° | 0.0° |
| N14 | C15 | N16 | N17 | 0.4° | 0.0° |
| N14 | C15 | N18 | C19 | 170.3° | 179.9° |
| N14 | C15 | N18 | C22 | 15.4° | 64.7° |
| C15 | N16 | N17 | C13 | 0.5° | 0.0° |
| N16 | C15 | N18 | C19 | 8.8° | 0.0° |
| N16 | C15 | N18 | C22 | 163.7° | 115.4° |
| C15 | N16 | N17 | C23 | 179.2° | 180.0° |
| C13 | N17 | N16 | C23 | 179.7° | 180.0° |
| C13 | N17 | C23 | H40 | 179.7° | 90.0° |
| C13 | N17 | C23 | H39 | 60.3° | 150.0° |
| C13 | N17 | C23 | H41 | 59.7° | 30.0° |
| N17 | C13 | C12 | H30 | 23.0° | 149.7° |
| N17 | C13 | C12 | H29 | 97.2° | 29.7° |
| N17 | N16 | C15 | N18 | 179.6° | 180.0° |
| N16 | N17 | C23 | H40 | 0.0° | 90.0° |
| N16 | N17 | C23 | H39 | 120.0° | 30.0° |
| N16 | N17 | C23 | H41 | 120.0° | 150.0° |
| C15 | N18 | C19 | C22 | 156.0° | 119.5° |
| C15 | N18 | C19 | C20 | 172.9° | 159.0° |
| C15 | N18 | C22 | C21 | 165.5° | 159.1° |
| C15 | N18 | C19 | H32 | 67.5° | 40.3° |
| C15 | N18 | C19 | H31 | 53.3° | 82.1° |
| C15 | N18 | C22 | H37 | 45.6° | 82.2° |
| C15 | N18 | C22 | H38 | 74.7° | 40.3° |
| N18 | C19 | C20 | H32 | 119.6° | 118.8° |
| N18 | C19 | C20 | H31 | 119.6° | 118.9° |
| N18 | C19 | C20 | C21 | 22.2° | 23.8° |
| C19 | N18 | C22 | C21 | 5.0° | 39.5° |
| N18 | C19 | H32 | H31 | 121.2° | 122.4° |
| N18 | C19 | C20 | H34 | 97.1° | 95.0° |
| N18 | C19 | C20 | H33 | 141.4° | 142.7° |
| C19 | N18 | C22 | H37 | 114.8° | 158.2° |
| C19 | N18 | C22 | H38 | 124.8° | 79.3° |
| C19 | C20 | C21 | H34 | 119.3° | 118.8° |
| C19 | C20 | C21 | H33 | 119.3° | 118.9° |
| C20 | C19 | N18 | C22 | 16.9° | 39.5° |
| C19 | C20 | C21 | C22 | 18.8° | 0.0° |
| C20 | C19 | H32 | H31 | 121.2° | 122.4° |
| C19 | C20 | H34 | H33 | 122.1° | 122.2° |
| C19 | C20 | C21 | H36 | 138.2° | 118.9° |
| C19 | C20 | C21 | H35 | 100.7° | 118.9° |
| C20 | C21 | C22 | N18 | 9.2° | 23.9° |
| C20 | C21 | C22 | H36 | 119.5° | 118.9° |
| C20 | C21 | C22 | H35 | 119.5° | 118.9° |
| C21 | C20 | C19 | H32 | 141.7° | 94.9° |
| C21 | C20 | C19 | H31 | 97.4° | 142.7° |
| C21 | C20 | H34 | H33 | 122.1° | 122.2° |
| C20 | C21 | H36 | H35 | 121.6° | 122.2° |
| C20 | C21 | C22 | H37 | 129.0° | 142.6° |
| C20 | C21 | C22 | H38 | 110.6° | 95.0° |
| N18 | C22 | C21 | H37 | 119.8° | 118.7° |
| N18 | C22 | C21 | H38 | 119.8° | 118.9° |
| C22 | N18 | C19 | H32 | 136.5° | 79.3° |
| C22 | N18 | C19 | H31 | 102.7° | 158.4° |
| N18 | C22 | C21 | H36 | 128.6° | 95.1° |
| N18 | C22 | C21 | H35 | 110.3° | 142.7° |
| N18 | C22 | H37 | H38 | 120.5° | 122.5° |
| C22 | C21 | C20 | H34 | 100.6° | 118.9° |
| C22 | C21 | C20 | H33 | 138.0° | 118.9° |
| C22 | C21 | H36 | H35 | 121.6° | 122.1° |
| C21 | C22 | H37 | H38 | 120.5° | 122.4° |
| N17 | C23 | H40 | H39 | 120.0° | 120.0° |
| N17 | C23 | H40 | H41 | 120.0° | 120.0° |
| N17 | C23 | H39 | H41 | 120.0° | 120.0° |
| H24 | C02 | C03 | H25 | 0.1° | 0.1° |
| H27 | C11 | C12 | H30 | 175.7° | 180.0° |
| H27 | C11 | C12 | H29 | 55.5° | 60.1° |
| H28 | C11 | C12 | H30 | 63.8° | 60.0° |
| H28 | C11 | C12 | H29 | 176.0° | 180.0° |
| H32 | C19 | C20 | H34 | 22.4° | 146.3° |
| H32 | C19 | C20 | H33 | 99.0° | 24.0° |
| H31 | C19 | C20 | H34 | 143.3° | 23.9° |
| H31 | C19 | C20 | H33 | 21.9° | 98.4° |
| H34 | C20 | C21 | H36 | 18.9° | 0.0° |
| H34 | C20 | C21 | H35 | 140.0° | 122.3° |
| H33 | C20 | C21 | H36 | 102.5° | 122.2° |
| H33 | C20 | C21 | H35 | 18.6° | 0.0° |
| H36 | C21 | C22 | H37 | 111.6° | 23.7° |
| H36 | C21 | C22 | H38 | 8.8° | 146.0° |
| H35 | C21 | C22 | H37 | 9.5° | 98.5° |
| H35 | C21 | C22 | H38 | 129.9° | 23.9° |
| H40 | C23 | H39 | H41 | 120.0° | 120.0° |
