KMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | N11 | sing | 1.47Å | 1.48Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C15 | N14 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N14 | C17 | sing | 1.47Å | 1.47Å | |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 119.3° | 120.8° |
| C07 | C04 | C05 | 120.6° | 120.8° |
| C04 | C07 | H7 | 109.5° | 109.5° |
| C04 | C07 | H8 | 109.5° | 109.5° |
| C04 | C07 | H9 | 109.5° | 109.5° |
| C03 | C04 | C05 | 120.1° | 118.5° |
| C04 | C03 | C02 | 118.9° | 119.1° |
| C04 | C03 | H5 | 120.5° | 120.4° |
| C04 | C05 | C06 | 119.2° | 119.4° |
| C04 | C05 | H6 | 120.4° | 120.3° |
| C03 | C02 | N02 | 120.0° | 119.7° |
| C03 | C02 | N01 | 119.9° | 120.6° |
| C02 | C03 | H5 | 120.5° | 120.5° |
| C05 | C06 | N01 | 119.2° | 120.9° |
| C05 | C06 | C08 | 123.6° | 119.6° |
| C06 | C05 | H6 | 120.4° | 120.4° |
| N02 | C02 | N01 | 120.2° | 119.7° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N01 | C06 | 122.7° | 121.6° |
| N01 | C06 | C08 | 117.1° | 119.5° |
| C06 | C08 | C09 | 118.5° | 109.5° |
| C06 | C08 | H10 | 107.2° | 109.5° |
| C06 | C08 | H11 | 107.2° | 109.5° |
| C15 | C16 | N11 | 112.7° | 109.4° |
| C16 | C15 | N14 | 110.4° | 109.3° |
| C16 | C15 | H16 | 109.2° | 109.5° |
| C16 | C15 | H17 | 109.3° | 109.5° |
| C15 | C16 | H18 | 108.7° | 109.5° |
| C15 | C16 | H19 | 108.6° | 109.5° |
| C16 | N11 | C10 | 111.5° | 111.0° |
| C16 | N11 | C12 | 109.6° | 110.9° |
| N11 | C16 | H18 | 108.6° | 109.5° |
| N11 | C16 | H19 | 108.6° | 109.5° |
| C08 | C09 | C10 | 111.3° | 109.5° |
| C09 | C08 | H10 | 107.1° | 109.5° |
| C09 | C08 | H11 | 107.1° | 109.5° |
| C08 | C09 | H12 | 109.0° | 109.4° |
| C08 | C09 | H13 | 109.0° | 109.4° |
| C09 | C10 | N11 | 112.6° | 109.5° |
| C09 | C10 | H1 | 108.7° | 109.5° |
| C09 | C10 | H2 | 108.7° | 109.4° |
| C10 | C09 | H12 | 109.0° | 109.5° |
| C10 | C09 | H13 | 109.0° | 109.5° |
| C15 | N14 | C17 | 110.6° | 111.0° |
| C15 | N14 | C13 | 108.0° | 110.9° |
| N14 | C15 | H16 | 109.2° | 109.5° |
| N14 | C15 | H17 | 109.2° | 109.5° |
| C10 | N11 | C12 | 112.3° | 111.0° |
| N11 | C10 | H1 | 108.7° | 109.5° |
| N11 | C10 | H2 | 108.7° | 109.5° |
| N11 | C12 | C13 | 113.1° | 109.3° |
| N11 | C12 | H3 | 108.5° | 109.5° |
| N11 | C12 | H4 | 108.5° | 109.5° |
| C17 | N14 | C13 | 109.1° | 111.0° |
| N14 | C17 | H20 | 109.5° | 109.5° |
| N14 | C17 | H21 | 109.4° | 109.5° |
| N14 | C17 | H22 | 109.5° | 109.4° |
| N14 | C13 | C12 | 108.8° | 109.4° |
| N14 | C13 | H14 | 109.6° | 109.5° |
| N14 | C13 | H15 | 109.7° | 109.5° |
| C13 | C12 | H3 | 108.6° | 109.5° |
| C13 | C12 | H4 | 108.6° | 109.5° |
| C12 | C13 | H14 | 109.7° | 109.5° |
| C12 | C13 | H15 | 109.7° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.4° |
| H7 | C07 | H9 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.4° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H23 | N02 | H24 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 178.6° | 180.0° |
| C07 | C04 | C03 | C02 | 179.1° | 180.0° |
| C07 | C04 | C05 | C06 | 179.5° | 180.0° |
| C07 | C04 | C03 | H5 | 0.9° | 0.0° |
| C07 | C04 | C05 | H6 | 0.5° | 0.0° |
| C04 | C07 | H7 | H8 | 120.0° | 120.0° |
| C04 | C07 | H7 | H9 | 120.0° | 120.1° |
| C04 | C07 | H8 | H9 | 120.0° | 120.0° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C04 | C03 | C02 | N02 | 179.3° | 180.0° |
| C04 | C03 | C02 | N01 | 0.9° | 0.3° |
| C03 | C04 | C05 | H6 | 179.1° | 180.0° |
| C03 | C04 | C07 | H7 | 90.7° | 90.0° |
| C03 | C04 | C07 | H8 | 149.3° | 150.0° |
| C03 | C04 | C07 | H9 | 29.3° | 30.0° |
| C05 | C04 | C03 | C02 | 0.5° | 0.0° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.0° | 0.3° |
| C04 | C05 | C06 | C08 | 177.9° | 180.0° |
| C05 | C04 | C03 | H5 | 179.5° | 180.0° |
| C05 | C04 | C07 | H7 | 90.7° | 90.0° |
| C05 | C04 | C07 | H8 | 29.3° | 30.0° |
| C05 | C04 | C07 | H9 | 149.3° | 149.9° |
| C03 | C02 | N02 | N01 | 178.4° | 179.7° |
| C03 | C02 | N01 | C06 | 1.8° | 0.6° |
| C03 | C02 | N02 | H23 | 178.4° | 179.7° |
| C03 | C02 | N02 | H24 | 58.4° | 0.3° |
| C05 | C06 | N01 | C02 | 1.4° | 0.6° |
| C05 | C06 | N01 | C08 | 178.0° | 179.7° |
| C05 | C06 | C08 | C09 | 32.1° | 125.0° |
| C05 | C06 | C08 | H10 | 89.2° | 115.0° |
| C05 | C06 | C08 | H11 | 153.4° | 4.9° |
| N02 | C02 | N01 | C06 | 179.8° | 179.7° |
| N02 | C02 | C03 | H5 | 0.8° | 0.1° |
| C02 | N02 | H23 | H24 | 120.0° | 180.0° |
| C02 | N01 | C06 | C08 | 179.4° | 179.7° |
| N01 | C02 | C03 | H5 | 179.1° | 179.7° |
| N01 | C02 | N02 | H23 | 0.0° | 0.1° |
| N01 | C02 | N02 | H24 | 120.0° | 180.0° |
| N01 | C06 | C08 | C09 | 150.0° | 54.7° |
| N01 | C06 | C05 | H6 | 180.0° | 179.7° |
| N01 | C06 | C08 | H10 | 88.7° | 65.3° |
| N01 | C06 | C08 | H11 | 28.7° | 174.7° |
| C06 | C08 | C09 | H10 | 121.3° | 120.0° |
| C06 | C08 | C09 | H11 | 121.3° | 120.0° |
| C06 | C08 | C09 | C10 | 174.2° | 180.0° |
| C08 | C06 | C05 | H6 | 2.1° | 0.1° |
| C06 | C08 | H10 | H11 | 115.9° | 120.0° |
| C06 | C08 | C09 | H12 | 65.6° | 59.9° |
| C06 | C08 | C09 | H13 | 53.9° | 60.0° |
| C15 | C16 | N11 | H18 | 120.5° | 120.0° |
| C15 | C16 | N11 | H19 | 120.5° | 120.0° |
| C16 | C15 | N14 | H16 | 120.1° | 119.9° |
| C16 | C15 | N14 | H17 | 120.2° | 120.0° |
| C15 | C16 | N11 | C10 | 74.9° | 176.8° |
| C15 | C16 | N11 | C12 | 50.0° | 59.3° |
| C16 | C15 | N14 | C17 | 179.0° | 64.6° |
| C16 | C15 | N14 | C13 | 61.7° | 59.3° |
| C16 | C15 | H16 | H17 | 119.6° | 120.1° |
| C15 | C16 | H18 | H19 | 118.5° | 120.1° |
| C16 | N11 | C10 | C09 | 110.8° | 170.0° |
| N11 | C16 | C15 | N14 | 56.1° | 58.4° |
| C16 | N11 | C10 | C12 | 123.5° | 123.8° |
| C16 | N11 | C12 | C13 | 52.4° | 59.3° |
| C16 | N11 | C10 | H1 | 9.7° | 50.0° |
| C16 | N11 | C10 | H2 | 128.7° | 70.1° |
| C16 | N11 | C12 | H3 | 173.0° | 179.2° |
| C16 | N11 | C12 | H4 | 68.1° | 60.7° |
| N11 | C16 | C15 | H16 | 176.2° | 61.5° |
| N11 | C16 | C15 | H17 | 64.0° | 178.4° |
| N11 | C16 | H18 | H19 | 118.5° | 120.0° |
| C08 | C09 | C10 | H12 | 120.3° | 120.0° |
| C08 | C09 | C10 | H13 | 120.3° | 120.0° |
| C08 | C09 | C10 | N11 | 163.1° | 180.0° |
| C08 | C09 | C10 | H1 | 42.7° | 60.0° |
| C08 | C09 | C10 | H2 | 76.4° | 60.0° |
| C09 | C08 | H10 | H11 | 115.9° | 120.0° |
| C08 | C09 | H12 | H13 | 119.2° | 119.9° |
| C09 | C10 | N11 | H1 | 120.4° | 120.0° |
| C09 | C10 | N11 | H2 | 120.5° | 119.9° |
| C09 | C10 | N11 | C12 | 125.8° | 66.2° |
| C09 | C10 | H1 | H2 | 118.5° | 120.0° |
| C10 | C09 | C08 | H10 | 52.9° | 60.0° |
| C10 | C09 | C08 | H11 | 64.5° | 60.0° |
| C10 | C09 | H12 | H13 | 119.1° | 120.1° |
| C15 | N14 | C17 | C13 | 118.7° | 123.8° |
| C15 | N14 | C13 | C12 | 62.9° | 59.3° |
| C15 | N14 | C13 | H14 | 177.2° | 179.3° |
| C15 | N14 | C13 | H15 | 57.0° | 60.7° |
| N14 | C15 | H16 | H17 | 119.6° | 120.1° |
| N14 | C15 | C16 | H18 | 176.6° | 61.6° |
| N14 | C15 | C16 | H19 | 64.4° | 178.4° |
| C15 | N14 | C17 | H20 | 180.0° | 60.0° |
| C15 | N14 | C17 | H21 | 60.0° | 179.9° |
| C15 | N14 | C17 | H22 | 60.0° | 60.0° |
| C10 | N11 | C12 | C13 | 72.1° | 176.8° |
| N11 | C10 | H1 | H2 | 118.6° | 120.0° |
| C10 | N11 | C12 | H3 | 48.5° | 56.8° |
| C10 | N11 | C12 | H4 | 167.3° | 63.2° |
| N11 | C10 | C09 | H12 | 76.6° | 60.0° |
| N11 | C10 | C09 | H13 | 42.8° | 60.0° |
| C10 | N11 | C16 | H18 | 45.6° | 63.2° |
| C10 | N11 | C16 | H19 | 164.6° | 56.8° |
| N11 | C12 | C13 | N14 | 60.0° | 58.3° |
| N11 | C12 | C13 | H3 | 120.5° | 120.0° |
| N11 | C12 | C13 | H4 | 120.5° | 119.9° |
| C12 | N11 | C10 | H1 | 113.8° | 173.8° |
| C12 | N11 | C10 | H2 | 5.3° | 53.8° |
| N11 | C12 | H3 | H4 | 118.3° | 120.0° |
| N11 | C12 | C13 | H14 | 179.9° | 178.4° |
| N11 | C12 | C13 | H15 | 59.9° | 61.6° |
| C12 | N11 | C16 | H18 | 170.5° | 60.7° |
| C12 | N11 | C16 | H19 | 70.4° | 179.3° |
| C17 | N14 | C13 | C12 | 176.8° | 64.6° |
| C17 | N14 | C13 | H14 | 56.9° | 55.4° |
| C17 | N14 | C13 | H15 | 63.3° | 175.5° |
| C17 | N14 | C15 | H16 | 58.9° | 175.5° |
| C17 | N14 | C15 | H17 | 60.9° | 55.4° |
| N14 | C17 | H20 | H21 | 120.0° | 120.0° |
| N14 | C17 | H20 | H22 | 120.0° | 120.0° |
| N14 | C17 | H21 | H22 | 120.0° | 119.9° |
| N14 | C13 | C12 | H14 | 119.9° | 120.0° |
| N14 | C13 | C12 | H15 | 119.9° | 120.0° |
| N14 | C13 | C12 | H3 | 179.4° | 178.3° |
| N14 | C13 | C12 | H4 | 60.5° | 61.6° |
| N14 | C13 | H14 | H15 | 120.3° | 120.0° |
| C13 | N14 | C15 | H16 | 178.2° | 60.6° |
| C13 | N14 | C15 | H17 | 58.5° | 179.3° |
| C13 | N14 | C17 | H20 | 61.3° | 63.8° |
| C13 | N14 | C17 | H21 | 178.7° | 56.2° |
| C13 | N14 | C17 | H22 | 58.7° | 176.2° |
| C13 | C12 | H3 | H4 | 118.4° | 120.1° |
| C12 | C13 | H14 | H15 | 120.3° | 120.1° |
| H1 | C10 | C09 | H12 | 162.9° | 60.0° |
| H1 | C10 | C09 | H13 | 77.6° | 179.9° |
| H2 | C10 | C09 | H12 | 43.9° | 180.0° |
| H2 | C10 | C09 | H13 | 163.3° | 60.0° |
| H3 | C12 | C13 | H14 | 59.6° | 61.7° |
| H3 | C12 | C13 | H15 | 60.7° | 58.3° |
| H4 | C12 | C13 | H14 | 59.4° | 58.4° |
| H4 | C12 | C13 | H15 | 179.6° | 178.5° |
| H7 | C07 | H8 | H9 | 120.0° | 120.0° |
| H10 | C08 | C09 | H12 | 173.2° | 60.1° |
| H10 | C08 | C09 | H13 | 67.4° | 180.0° |
| H11 | C08 | C09 | H12 | 55.7° | 180.0° |
| H11 | C08 | C09 | H13 | 175.2° | 60.0° |
| H16 | C15 | C16 | H18 | 63.3° | 178.5° |
| H16 | C15 | C16 | H19 | 55.8° | 58.5° |
| H17 | C15 | C16 | H18 | 56.5° | 58.4° |
| H17 | C15 | C16 | H19 | 175.5° | 61.6° |
| H20 | C17 | H21 | H22 | 120.0° | 120.1° |
