JXA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | sing | 1.43Å | 1.45Å | |
| O13 | C12 | sing | 1.43Å | 1.39Å | |
| N16 | N07 | sing | 1.29Å | 1.35Å | Aromatic |
| N16 | N17 | doub | 1.29Å | 1.26Å | Aromatic |
| C08 | N07 | sing | 1.46Å | 1.46Å | |
| C08 | C09 | sing | 1.53Å | 1.56Å | |
| C10 | C12 | sing | 1.54Å | 1.55Å | |
| C10 | C09 | sing | 1.54Å | 1.55Å | |
| N07 | C06 | sing | 1.35Å | 1.41Å | Aromatic |
| N17 | C05 | sing | 1.35Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.54Å | 1.56Å | |
| C09 | N15 | sing | 1.49Å | 1.48Å | |
| C06 | C05 | doub | 1.37Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.49Å | |
| C14 | N15 | sing | 1.49Å | 1.50Å | |
| C18 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| CL20 | C19 | sing | 1.74Å | 1.80Å | |
| C19 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.76Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H12 | sing | 1.01Å | 1.00Å | |
| O11 | H14 | sing | 0.97Å | 0.95Å | |
| O13 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C12 | 110.8° | 110.3° |
| O11 | C10 | C09 | 114.2° | 110.4° |
| O11 | C10 | H1 | 110.8° | 110.4° |
| C10 | O11 | H14 | 109.5° | 114.0° |
| O13 | C12 | C10 | 109.2° | 110.3° |
| O13 | C12 | C14 | 114.1° | 110.3° |
| O13 | C12 | H2 | 112.0° | 110.4° |
| C12 | O13 | H15 | 109.5° | 114.0° |
| N07 | N16 | N17 | 110.8° | 110.5° |
| N16 | N07 | C08 | 125.8° | 125.7° |
| N16 | N07 | C06 | 106.7° | 108.5° |
| N16 | N17 | C05 | 112.1° | 108.8° |
| N07 | C08 | C09 | 108.0° | 109.5° |
| C08 | N07 | C06 | 127.4° | 125.7° |
| N07 | C08 | H8 | 109.9° | 109.5° |
| N07 | C08 | H9 | 109.8° | 109.5° |
| C08 | C09 | C10 | 114.2° | 110.4° |
| C08 | C09 | N15 | 110.9° | 110.4° |
| C09 | C08 | H8 | 109.8° | 109.4° |
| C09 | C08 | H9 | 109.8° | 109.4° |
| C08 | C09 | H10 | 109.0° | 110.3° |
| C12 | C10 | C09 | 101.9° | 105.0° |
| C10 | C12 | C14 | 102.0° | 105.1° |
| C12 | C10 | H1 | 109.4° | 110.3° |
| C10 | C12 | H2 | 109.6° | 110.3° |
| C10 | C09 | N15 | 103.2° | 104.6° |
| C09 | C10 | H1 | 109.3° | 110.3° |
| C10 | C09 | H10 | 109.2° | 110.4° |
| N07 | C06 | C05 | 107.4° | 106.0° |
| N07 | C06 | H7 | 126.3° | 127.0° |
| N17 | C05 | C06 | 102.9° | 106.2° |
| N17 | C05 | C04 | 124.8° | 126.9° |
| C12 | C14 | N15 | 107.9° | 104.6° |
| C14 | C12 | H2 | 109.4° | 110.3° |
| C12 | C14 | H3 | 109.8° | 110.4° |
| C12 | C14 | H4 | 109.9° | 110.4° |
| C09 | N15 | C14 | 105.6° | 104.2° |
| N15 | C09 | H10 | 110.2° | 110.6° |
| C09 | N15 | H12 | 110.4° | 111.0° |
| C06 | C05 | C04 | 132.2° | 126.9° |
| C05 | C06 | H7 | 126.3° | 127.0° |
| C05 | C04 | C18 | 119.1° | 120.1° |
| C05 | C04 | C03 | 125.0° | 120.1° |
| N15 | C14 | H3 | 109.9° | 110.4° |
| N15 | C14 | H4 | 109.9° | 110.4° |
| C14 | N15 | H12 | 110.4° | 111.0° |
| C04 | C18 | C19 | 122.4° | 119.9° |
| C18 | C04 | C03 | 115.8° | 119.9° |
| C04 | C18 | H5 | 118.8° | 120.1° |
| C18 | C19 | CL20 | 117.7° | 119.9° |
| C18 | C19 | C21 | 122.2° | 120.1° |
| C19 | C18 | H5 | 118.8° | 120.0° |
| C04 | C03 | C02 | 120.8° | 119.8° |
| C04 | C03 | H6 | 119.6° | 120.1° |
| CL20 | C19 | C21 | 120.1° | 120.0° |
| C19 | C21 | C02 | 115.3° | 120.2° |
| C19 | C21 | H11 | 122.4° | 119.9° |
| C03 | C02 | C21 | 123.4° | 120.1° |
| C03 | C02 | CL01 | 118.8° | 119.9° |
| C02 | C03 | H6 | 119.6° | 120.0° |
| C21 | C02 | CL01 | 117.8° | 120.0° |
| C02 | C21 | H11 | 122.4° | 119.9° |
| H3 | C14 | H4 | 109.4° | 110.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C12 | O13 | 35.4° | 0.0° |
| O11 | C10 | C09 | C08 | 43.7° | 23.7° |
| O11 | C10 | C12 | C09 | 121.9° | 118.9° |
| O11 | C10 | C12 | H1 | 122.5° | 122.2° |
| O11 | C10 | C09 | H1 | 124.8° | 122.2° |
| O11 | C10 | C12 | C14 | 156.5° | 118.9° |
| O11 | C10 | C09 | N15 | 164.2° | 95.0° |
| O11 | C10 | C12 | H2 | 87.6° | 122.2° |
| O11 | C10 | C09 | H10 | 78.6° | 146.0° |
| O13 | C12 | C10 | C14 | 121.1° | 118.9° |
| O13 | C12 | C10 | H2 | 123.0° | 122.2° |
| O13 | C12 | C10 | C09 | 86.4° | 118.9° |
| O13 | C12 | C14 | H2 | 126.3° | 122.2° |
| O13 | C12 | C14 | N15 | 103.8° | 95.0° |
| O13 | C12 | C10 | H1 | 157.9° | 122.3° |
| O13 | C12 | C14 | H3 | 15.9° | 23.7° |
| O13 | C12 | C14 | H4 | 136.4° | 146.1° |
| N16 | N07 | C08 | C06 | 175.5° | 180.0° |
| N16 | N07 | C08 | C09 | 75.9° | 55.0° |
| N07 | N16 | N17 | C05 | 0.6° | 0.4° |
| N16 | N07 | C06 | C05 | 1.5° | 0.0° |
| N16 | N07 | C06 | H7 | 178.5° | 180.0° |
| N16 | N07 | C08 | H8 | 164.3° | 174.9° |
| N16 | N07 | C08 | H9 | 43.8° | 65.0° |
| N17 | N16 | N07 | C08 | 177.5° | 179.7° |
| N17 | N16 | N07 | C06 | 1.3° | 0.2° |
| N16 | N17 | C05 | C06 | 0.4° | 0.4° |
| N16 | N17 | C05 | C04 | 179.2° | 179.9° |
| N07 | C08 | C09 | H8 | 119.8° | 120.0° |
| N07 | C08 | C09 | H9 | 119.8° | 120.0° |
| N07 | C08 | C09 | C10 | 155.1° | 175.0° |
| N07 | C08 | C09 | N15 | 88.8° | 69.8° |
| C08 | N07 | C06 | C05 | 177.6° | 180.0° |
| C08 | N07 | C06 | H7 | 2.4° | 0.0° |
| N07 | C08 | H8 | H9 | 120.7° | 120.1° |
| N07 | C08 | C09 | H10 | 32.8° | 52.7° |
| C08 | C09 | C10 | C12 | 75.8° | 142.7° |
| C08 | C09 | C10 | N15 | 120.5° | 118.8° |
| C08 | C09 | C10 | H10 | 122.3° | 122.3° |
| C09 | C08 | N07 | C06 | 99.5° | 125.0° |
| C08 | C09 | N15 | H10 | 120.9° | 122.4° |
| C08 | C09 | N15 | C14 | 86.7° | 158.3° |
| C08 | C09 | C10 | H1 | 168.4° | 98.5° |
| C09 | C08 | H8 | H9 | 120.7° | 119.9° |
| C08 | C09 | N15 | H12 | 154.0° | 82.2° |
| C12 | C10 | C09 | H1 | 115.7° | 118.8° |
| C10 | C12 | C14 | H2 | 116.0° | 118.9° |
| C12 | C10 | C09 | N15 | 44.6° | 23.9° |
| C10 | C12 | C14 | N15 | 13.8° | 23.9° |
| C10 | C12 | C14 | H3 | 133.6° | 142.6° |
| C10 | C12 | C14 | H4 | 106.0° | 94.9° |
| C12 | C10 | C09 | H10 | 161.8° | 95.1° |
| C12 | C10 | O11 | H14 | 180.0° | 61.4° |
| C10 | C12 | O13 | H15 | 180.0° | 180.0° |
| C09 | C10 | C12 | C14 | 34.7° | 0.0° |
| C10 | C09 | N15 | H10 | 116.5° | 118.9° |
| C10 | C09 | N15 | C14 | 36.0° | 39.5° |
| C09 | C10 | C12 | H2 | 150.6° | 118.9° |
| C10 | C09 | C08 | H8 | 85.1° | 55.0° |
| C10 | C09 | C08 | H9 | 35.4° | 65.0° |
| C10 | C09 | N15 | H12 | 83.3° | 159.1° |
| C09 | C10 | O11 | H14 | 65.6° | 177.1° |
| N07 | C06 | C05 | N17 | 1.1° | 0.3° |
| N07 | C06 | C05 | H7 | 180.0° | 180.0° |
| N07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C06 | N07 | C08 | H8 | 20.3° | 5.1° |
| C06 | N07 | C08 | H9 | 140.7° | 115.0° |
| N17 | C05 | C06 | C04 | 178.7° | 179.7° |
| N17 | C05 | C04 | C18 | 7.1° | 0.3° |
| N17 | C05 | C04 | C03 | 174.4° | 179.6° |
| N17 | C05 | C06 | H7 | 178.9° | 179.8° |
| C12 | C14 | N15 | C09 | 13.9° | 39.5° |
| C12 | C14 | N15 | H3 | 119.7° | 118.7° |
| C12 | C14 | N15 | H4 | 119.8° | 118.8° |
| C14 | C12 | C10 | H1 | 81.0° | 118.8° |
| C12 | C14 | H3 | H4 | 120.7° | 122.4° |
| C12 | C14 | N15 | H12 | 105.5° | 159.0° |
| C14 | C12 | O13 | H15 | 66.6° | 64.3° |
| C09 | N15 | C14 | H12 | 119.4° | 119.5° |
| N15 | C09 | C10 | H1 | 71.1° | 142.7° |
| C09 | N15 | C14 | H3 | 105.9° | 158.2° |
| C09 | N15 | C14 | H4 | 133.7° | 79.3° |
| N15 | C09 | C08 | H8 | 31.0° | 170.2° |
| N15 | C09 | C08 | H9 | 151.5° | 50.2° |
| C06 | C05 | C04 | C18 | 171.3° | 180.0° |
| C06 | C05 | C04 | C03 | 7.2° | 0.0° |
| C05 | C04 | C18 | C03 | 178.7° | 179.9° |
| C05 | C04 | C18 | C19 | 179.6° | 179.9° |
| C05 | C04 | C03 | C02 | 179.3° | 180.0° |
| C05 | C04 | C18 | H5 | 0.4° | 0.3° |
| C05 | C04 | C03 | H6 | 0.7° | 0.0° |
| C04 | C05 | C06 | H7 | 0.2° | 0.0° |
| N15 | C14 | C12 | H2 | 129.8° | 142.8° |
| N15 | C14 | H3 | H4 | 120.7° | 122.5° |
| C14 | N15 | C09 | H10 | 152.5° | 79.4° |
| C04 | C18 | C19 | H5 | 180.0° | 179.7° |
| C04 | C18 | C19 | CL20 | 179.6° | 180.0° |
| C04 | C18 | C19 | C21 | 0.4° | 0.1° |
| C18 | C04 | C03 | C02 | 0.7° | 0.0° |
| C18 | C04 | C03 | H6 | 179.3° | 180.0° |
| C19 | C18 | C04 | C03 | 0.9° | 0.0° |
| C18 | C19 | CL20 | C21 | 179.9° | 179.9° |
| C18 | C19 | C21 | C02 | 0.3° | 0.1° |
| C18 | C19 | C21 | H11 | 179.7° | 179.9° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C04 | C03 | C02 | C21 | 0.0° | 0.0° |
| C04 | C03 | C02 | CL01 | 179.5° | 180.0° |
| C03 | C04 | C18 | H5 | 179.1° | 179.7° |
| CL20 | C19 | C21 | C02 | 179.6° | 180.0° |
| CL20 | C19 | C18 | H5 | 0.3° | 0.4° |
| CL20 | C19 | C21 | H11 | 0.4° | 0.0° |
| C19 | C21 | C02 | C03 | 0.5° | 0.0° |
| C19 | C21 | C02 | H11 | 180.0° | 180.0° |
| C19 | C21 | C02 | CL01 | 180.0° | 180.0° |
| C21 | C19 | C18 | H5 | 179.6° | 179.7° |
| C03 | C02 | C21 | CL01 | 179.5° | 180.0° |
| C03 | C02 | C21 | H11 | 179.5° | 179.9° |
| C21 | C02 | C03 | H6 | 180.0° | 180.0° |
| CL01 | C02 | C03 | H6 | 0.5° | 0.0° |
| CL01 | C02 | C21 | H11 | 0.1° | 0.1° |
| H1 | C10 | C12 | H2 | 34.9° | 0.0° |
| H1 | C10 | C09 | H10 | 46.1° | 23.7° |
| H1 | C10 | O11 | H14 | 58.4° | 60.8° |
| H2 | C12 | C14 | H3 | 110.4° | 98.5° |
| H2 | C12 | C14 | H4 | 10.1° | 24.0° |
| H2 | C12 | O13 | H15 | 58.4° | 57.8° |
| H3 | C14 | N15 | H12 | 134.8° | 82.3° |
| H4 | C14 | N15 | H12 | 14.3° | 40.2° |
| H8 | C08 | C09 | H10 | 152.6° | 67.3° |
| H9 | C08 | C09 | H10 | 87.0° | 172.7° |
| H10 | C09 | N15 | H12 | 33.1° | 40.2° |
