A1I1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | N12 | sing | 1.50Å | 1.46Å | |
| C10 | N06 | sing | 1.48Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | N12 | sing | 1.48Å | 1.52Å | |
| C17 | N03 | sing | 1.49Å | 1.44Å | |
| N12 | C13 | sing | 1.35Å | 1.47Å | |
| C08 | C07 | sing | 1.51Å | 1.54Å | |
| N06 | C07 | sing | 1.35Å | 1.47Å | |
| N06 | C05 | sing | 1.50Å | 1.47Å | |
| C01 | C02 | sing | 1.51Å | 1.56Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | O15 | doub | 1.21Å | 1.18Å | |
| C07 | O09 | doub | 1.21Å | 1.18Å | |
| N03 | C02 | sing | 1.35Å | 1.50Å | |
| N03 | C04 | sing | 1.48Å | 1.46Å | |
| C02 | O18 | doub | 1.21Å | 1.20Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | CL2 | sing | 1.80Å | 2.04Å | |
| C08 | CL1 | sing | 1.80Å | 2.01Å | |
| C01 | CL3 | sing | 1.80Å | 2.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N12 | 114.0° | 107.3° |
| C11 | C10 | N06 | 116.4° | 114.8° |
| C11 | C10 | H14 | 107.7° | 108.4° |
| C11 | C10 | H15 | 107.7° | 108.3° |
| C10 | C11 | H16 | 108.3° | 109.9° |
| C10 | C11 | H17 | 108.3° | 109.9° |
| C11 | N12 | C16 | 144.5° | 114.6° |
| C11 | N12 | C13 | 111.0° | 122.7° |
| N12 | C11 | H16 | 108.3° | 109.9° |
| N12 | C11 | H17 | 108.3° | 109.9° |
| C10 | N06 | C07 | 107.1° | 122.7° |
| C10 | N06 | C05 | 144.5° | 114.5° |
| N06 | C10 | H14 | 107.7° | 108.4° |
| N06 | C10 | H15 | 107.7° | 108.4° |
| C17 | C16 | N12 | 112.6° | 114.9° |
| C16 | C17 | N03 | 113.1° | 107.3° |
| C17 | C16 | H18 | 108.7° | 108.4° |
| C17 | C16 | H19 | 108.7° | 108.4° |
| C16 | C17 | H20 | 108.6° | 109.9° |
| C16 | C17 | H21 | 108.6° | 109.9° |
| C16 | N12 | C13 | 104.6° | 122.7° |
| N12 | C16 | H18 | 108.7° | 108.4° |
| N12 | C16 | H19 | 108.7° | 108.4° |
| C17 | N03 | C02 | 113.0° | 122.7° |
| C17 | N03 | C04 | 137.2° | 114.6° |
| N03 | C17 | H20 | 108.6° | 109.9° |
| N03 | C17 | H21 | 108.6° | 109.9° |
| N12 | C13 | C14 | 119.9° | 120.0° |
| N12 | C13 | O15 | 130.7° | 120.0° |
| C08 | C07 | N06 | 121.4° | 120.0° |
| C08 | C07 | O09 | 119.0° | 120.0° |
| C07 | C08 | H11 | 117.6° | 109.5° |
| C07 | C08 | H12 | 117.6° | 109.5° |
| C07 | C08 | CL1 | 73.0° | 109.5° |
| C07 | N06 | C05 | 108.5° | 122.7° |
| N06 | C07 | O09 | 119.7° | 120.0° |
| N06 | C05 | C04 | 117.5° | 107.3° |
| N06 | C05 | H9 | 107.4° | 109.9° |
| N06 | C05 | H10 | 107.4° | 109.9° |
| C01 | C02 | N03 | 121.6° | 120.0° |
| C01 | C02 | O18 | 120.0° | 120.0° |
| C02 | C01 | H4 | 103.4° | 109.5° |
| C02 | C01 | H5 | 103.3° | 109.5° |
| C02 | C01 | CL3 | 132.8° | 109.5° |
| C14 | C13 | O15 | 109.3° | 120.0° |
| C13 | C14 | H1 | 97.4° | 109.5° |
| C13 | C14 | H2 | 97.4° | 109.5° |
| C13 | C14 | CL2 | 154.3° | 109.5° |
| C02 | N03 | C04 | 109.8° | 122.7° |
| N03 | C02 | O18 | 118.4° | 120.0° |
| N03 | C04 | C05 | 109.4° | 114.8° |
| N03 | C04 | H7 | 109.4° | 108.4° |
| N03 | C04 | H8 | 109.5° | 108.3° |
| C05 | C04 | H7 | 109.5° | 108.4° |
| C05 | C04 | H8 | 109.5° | 108.4° |
| C04 | C05 | H9 | 107.4° | 109.9° |
| C04 | C05 | H10 | 107.4° | 109.9° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | CL2 | 97.4° | 109.4° |
| H2 | C14 | CL2 | 97.4° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | CL3 | 103.3° | 109.5° |
| H5 | C01 | CL3 | 103.4° | 109.5° |
| H7 | C04 | H8 | 109.5° | 108.3° |
| H9 | C05 | H10 | 109.5° | 109.9° |
| H11 | C08 | H12 | 109.5° | 109.4° |
| H11 | C08 | CL1 | 117.6° | 109.4° |
| H12 | C08 | CL1 | 117.7° | 109.5° |
| H14 | C10 | H15 | 109.5° | 108.3° |
| H16 | C11 | H17 | 109.5° | 110.0° |
| H18 | C16 | H19 | 109.5° | 108.1° |
| H20 | C17 | H21 | 109.4° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N12 | H16 | 120.7° | 119.5° |
| C10 | C11 | N12 | H17 | 120.7° | 119.4° |
| C11 | C10 | N06 | H14 | 121.0° | 121.4° |
| C11 | C10 | N06 | H15 | 121.0° | 121.2° |
| C10 | C11 | N12 | C16 | 53.7° | 130.0° |
| C10 | C11 | N12 | C13 | 124.7° | 50.0° |
| C11 | C10 | N06 | C07 | 161.3° | 124.2° |
| C11 | C10 | N06 | C05 | 17.4° | 55.7° |
| C11 | C10 | H14 | H15 | 116.9° | 117.3° |
| C10 | C11 | H16 | H17 | 117.9° | 121.1° |
| N12 | C11 | C10 | N06 | 44.9° | 59.3° |
| C11 | N12 | C16 | C17 | 46.4° | 55.8° |
| C11 | N12 | C16 | C13 | 178.4° | 180.0° |
| C11 | N12 | C13 | C14 | 2.8° | 180.0° |
| C11 | N12 | C13 | O15 | 179.3° | 0.0° |
| N12 | C11 | C10 | H14 | 165.9° | 62.1° |
| N12 | C11 | C10 | H15 | 76.1° | 179.4° |
| N12 | C11 | H16 | H17 | 117.9° | 121.1° |
| C11 | N12 | C16 | H18 | 166.8° | 177.1° |
| C11 | N12 | C16 | H19 | 74.1° | 65.7° |
| C10 | N06 | C07 | C08 | 0.3° | 5.9° |
| C10 | N06 | C07 | C05 | 179.2° | 180.0° |
| C10 | N06 | C07 | O09 | 179.5° | 174.1° |
| C10 | N06 | C05 | C04 | 95.3° | 130.0° |
| C10 | N06 | C05 | H9 | 25.8° | 10.6° |
| C10 | N06 | C05 | H10 | 143.5° | 110.5° |
| N06 | C10 | H14 | H15 | 116.9° | 117.4° |
| N06 | C10 | C11 | H16 | 165.6° | 60.1° |
| N06 | C10 | C11 | H17 | 75.8° | 178.7° |
| C17 | C16 | N12 | H18 | 120.4° | 121.4° |
| C17 | C16 | N12 | H19 | 120.5° | 121.4° |
| C16 | C17 | N03 | H20 | 120.5° | 119.4° |
| C16 | C17 | N03 | H21 | 120.6° | 119.5° |
| C17 | C16 | N12 | C13 | 132.1° | 124.2° |
| C16 | C17 | N03 | C02 | 82.5° | 50.0° |
| C16 | C17 | N03 | C04 | 98.0° | 130.0° |
| C17 | C16 | H18 | H19 | 118.6° | 117.3° |
| C16 | C17 | H20 | H21 | 118.3° | 121.1° |
| N12 | C16 | C17 | N03 | 80.8° | 59.3° |
| C16 | N12 | C13 | C14 | 178.1° | 0.0° |
| C16 | N12 | C13 | O15 | 1.6° | 180.0° |
| C16 | N12 | C11 | H16 | 67.0° | 10.6° |
| C16 | N12 | C11 | H17 | 174.3° | 110.5° |
| N12 | C16 | H18 | H19 | 118.6° | 117.4° |
| N12 | C16 | C17 | H20 | 39.7° | 60.2° |
| N12 | C16 | C17 | H21 | 158.6° | 178.7° |
| C17 | N03 | C02 | C01 | 0.3° | 177.0° |
| C17 | N03 | C02 | C04 | 179.6° | 180.0° |
| C17 | N03 | C02 | O18 | 179.6° | 3.0° |
| C17 | N03 | C04 | C05 | 47.2° | 55.8° |
| C17 | N03 | C04 | H7 | 72.8° | 177.1° |
| C17 | N03 | C04 | H8 | 167.2° | 65.6° |
| N03 | C17 | C16 | H18 | 39.6° | 62.1° |
| N03 | C17 | C16 | H19 | 158.7° | 179.3° |
| N03 | C17 | H20 | H21 | 118.3° | 121.1° |
| N12 | C13 | C14 | O15 | 177.2° | 180.0° |
| N12 | C13 | C14 | H1 | 86.1° | 60.0° |
| N12 | C13 | C14 | H2 | 163.1° | 60.0° |
| C13 | N12 | C11 | H16 | 114.6° | 169.4° |
| C13 | N12 | C11 | H17 | 4.0° | 69.5° |
| C13 | N12 | C16 | H18 | 11.6° | 2.9° |
| C13 | N12 | C16 | H19 | 107.5° | 114.3° |
| N12 | C13 | C14 | CL2 | 38.5° | 180.0° |
| C08 | C07 | N06 | O09 | 179.8° | 180.0° |
| C08 | C07 | N06 | C05 | 178.9° | 174.0° |
| C07 | C08 | H11 | H12 | 137.8° | 120.0° |
| C07 | C08 | H11 | CL1 | 84.4° | 120.0° |
| C07 | C08 | H12 | CL1 | 84.4° | 120.1° |
| C07 | N06 | C05 | C04 | 86.0° | 49.9° |
| C07 | N06 | C05 | H9 | 152.8° | 169.4° |
| C07 | N06 | C05 | H10 | 35.1° | 69.5° |
| N06 | C07 | C08 | H11 | 11.6° | 66.3° |
| N06 | C07 | C08 | H12 | 146.0° | 53.6° |
| C07 | N06 | C10 | H14 | 40.3° | 2.8° |
| C07 | N06 | C10 | H15 | 77.7° | 114.5° |
| N06 | C07 | C08 | CL1 | 101.2° | 173.7° |
| C05 | N06 | C07 | O09 | 1.3° | 5.9° |
| N06 | C05 | C04 | N03 | 71.6° | 59.3° |
| N06 | C05 | C04 | H9 | 121.2° | 119.5° |
| N06 | C05 | C04 | H10 | 121.1° | 119.5° |
| N06 | C05 | C04 | H7 | 48.4° | 62.1° |
| N06 | C05 | C04 | H8 | 168.4° | 179.4° |
| N06 | C05 | H9 | H10 | 116.3° | 121.1° |
| C05 | N06 | C10 | H14 | 138.4° | 177.1° |
| C05 | N06 | C10 | H15 | 103.6° | 65.5° |
| C01 | C02 | N03 | O18 | 179.4° | 180.0° |
| C01 | C02 | N03 | C04 | 179.3° | 3.0° |
| C02 | C01 | H4 | H5 | 109.6° | 120.0° |
| C02 | C01 | H4 | CL3 | 140.8° | 120.0° |
| C02 | C01 | H5 | CL3 | 140.7° | 120.0° |
| C13 | C14 | H1 | H2 | 100.5° | 120.0° |
| C13 | C14 | H1 | CL2 | 158.9° | 120.1° |
| C13 | C14 | H2 | CL2 | 158.9° | 120.0° |
| O15 | C13 | C14 | H1 | 96.8° | 120.0° |
| O15 | C13 | C14 | H2 | 14.1° | 120.0° |
| O15 | C13 | C14 | CL2 | 138.6° | 0.0° |
| O09 | C07 | C08 | H11 | 168.2° | 113.6° |
| O09 | C07 | C08 | H12 | 33.8° | 126.4° |
| O09 | C07 | C08 | CL1 | 79.0° | 6.3° |
| C02 | N03 | C04 | C05 | 133.3° | 124.2° |
| N03 | C02 | C01 | H4 | 94.1° | 67.1° |
| N03 | C02 | C01 | H5 | 151.8° | 52.9° |
| C02 | N03 | C04 | H7 | 106.6° | 2.9° |
| C02 | N03 | C04 | H8 | 13.3° | 114.5° |
| C02 | N03 | C17 | H20 | 156.9° | 169.4° |
| C02 | N03 | C17 | H21 | 38.0° | 69.5° |
| N03 | C02 | C01 | CL3 | 28.8° | 172.9° |
| C04 | N03 | C02 | O18 | 0.0° | 177.0° |
| N03 | C04 | C05 | H7 | 120.0° | 121.4° |
| N03 | C04 | C05 | H8 | 120.0° | 121.3° |
| N03 | C04 | H7 | H8 | 120.0° | 117.3° |
| N03 | C04 | C05 | H9 | 49.6° | 60.1° |
| N03 | C04 | C05 | H10 | 167.3° | 178.8° |
| C04 | N03 | C17 | H20 | 22.5° | 10.6° |
| C04 | N03 | C17 | H21 | 141.4° | 110.5° |
| O18 | C02 | C01 | H4 | 86.5° | 112.8° |
| O18 | C02 | C01 | H5 | 27.6° | 127.2° |
| O18 | C02 | C01 | CL3 | 150.5° | 7.1° |
| C05 | C04 | H7 | H8 | 120.0° | 117.4° |
| C04 | C05 | H9 | H10 | 116.3° | 121.1° |
| H1 | C14 | H2 | CL2 | 100.5° | 119.9° |
| H4 | C01 | H5 | CL3 | 109.6° | 120.0° |
| H7 | C04 | C05 | H9 | 169.6° | 178.5° |
| H7 | C04 | C05 | H10 | 72.8° | 57.4° |
| H8 | C04 | C05 | H9 | 70.4° | 61.1° |
| H8 | C04 | C05 | H10 | 47.2° | 60.0° |
| H11 | C08 | H12 | CL1 | 137.8° | 119.9° |
| H14 | C10 | C11 | H16 | 73.4° | 178.5° |
| H14 | C10 | C11 | H17 | 45.2° | 57.3° |
| H15 | C10 | C11 | H16 | 44.6° | 61.2° |
| H15 | C10 | C11 | H17 | 163.2° | 59.9° |
| H18 | C16 | C17 | H20 | 160.2° | 178.4° |
| H18 | C16 | C17 | H21 | 80.9° | 57.3° |
| H19 | C16 | C17 | H20 | 80.7° | 61.3° |
| H19 | C16 | C17 | H21 | 38.2° | 59.8° |
