RJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| N20 | C19 | sing | 1.48Å | 1.48Å | |
| N20 | C03 | sing | 1.44Å | 1.45Å | |
| C08 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.57Å | |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.46Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.58Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| N06 | C07 | sing | 1.46Å | 1.46Å | |
| N06 | C04 | sing | 1.35Å | 1.45Å | |
| C03 | C04 | sing | 1.51Å | 1.56Å | |
| C03 | C14 | sing | 1.54Å | 1.56Å | |
| C18 | N16 | sing | 1.48Å | 1.35Å | |
| C04 | O05 | doub | 1.21Å | 1.18Å | |
| C14 | C15 | sing | 1.54Å | 1.56Å | |
| N16 | C15 | sing | 1.44Å | 1.36Å | |
| N16 | C17 | sing | 1.47Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N06 | H24 | sing | 0.97Å | 1.00Å | |
| N20 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C12 | C13 | C08 | 119.7° | 120.0° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C13 | C12 | H17 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.5° | 120.0° |
| C12 | C11 | H16 | 120.2° | 120.0° |
| C11 | C12 | H17 | 119.8° | 120.0° |
| C13 | C08 | C09 | 120.3° | 120.0° |
| C13 | C08 | C07 | 120.5° | 120.0° |
| C08 | C13 | H2 | 120.2° | 120.0° |
| C11 | C10 | C09 | 119.9° | 120.0° |
| C11 | C10 | H1 | 120.1° | 120.0° |
| C10 | C11 | H16 | 120.2° | 120.0° |
| C19 | N20 | C03 | 118.6° | 109.9° |
| N20 | C19 | C18 | 114.9° | 112.2° |
| N20 | C19 | H22 | 108.1° | 108.9° |
| N20 | C19 | H23 | 108.1° | 108.9° |
| C19 | N20 | H26 | 107.2° | 111.0° |
| N20 | C03 | C02 | 103.9° | 108.9° |
| N20 | C03 | C04 | 109.3° | 108.8° |
| N20 | C03 | C14 | 117.9° | 112.6° |
| C03 | N20 | H26 | 107.1° | 111.1° |
| C09 | C08 | C07 | 119.1° | 120.1° |
| C08 | C09 | C10 | 120.2° | 120.1° |
| C08 | C09 | H15 | 119.9° | 119.9° |
| C08 | C07 | N06 | 111.8° | 109.5° |
| C08 | C07 | H13 | 108.9° | 109.4° |
| C08 | C07 | H14 | 108.9° | 109.5° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C10 | C09 | H15 | 119.9° | 120.0° |
| C19 | C18 | N16 | 116.7° | 112.1° |
| C19 | C18 | H20 | 107.6° | 109.0° |
| C19 | C18 | H21 | 107.6° | 108.9° |
| C18 | C19 | H22 | 108.1° | 108.9° |
| C18 | C19 | H23 | 108.1° | 108.9° |
| C03 | C02 | C01 | 117.9° | 109.5° |
| C02 | C03 | C04 | 110.2° | 108.8° |
| C02 | C03 | C14 | 110.7° | 108.9° |
| C03 | C02 | H11 | 107.3° | 109.5° |
| C03 | C02 | H12 | 107.3° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C01 | C02 | H11 | 107.3° | 109.5° |
| C01 | C02 | H12 | 107.3° | 109.5° |
| C07 | N06 | C04 | 118.5° | 120.0° |
| N06 | C07 | H13 | 108.9° | 109.5° |
| N06 | C07 | H14 | 108.9° | 109.5° |
| C07 | N06 | H24 | 120.7° | 120.0° |
| N06 | C04 | C03 | 121.4° | 120.0° |
| N06 | C04 | O05 | 117.4° | 120.0° |
| C04 | N06 | H24 | 120.7° | 120.0° |
| C04 | C03 | C14 | 104.9° | 108.8° |
| C03 | C04 | O05 | 121.2° | 120.0° |
| C03 | C14 | C15 | 114.9° | 111.7° |
| C03 | C14 | H18 | 108.1° | 109.0° |
| C03 | C14 | H19 | 108.1° | 109.0° |
| C18 | N16 | C15 | 116.9° | 109.9° |
| C18 | N16 | C17 | 113.3° | 111.0° |
| N16 | C18 | H20 | 107.6° | 108.9° |
| N16 | C18 | H21 | 107.6° | 108.9° |
| C14 | C15 | N16 | 113.1° | 112.5° |
| C14 | C15 | H3 | 108.6° | 108.9° |
| C14 | C15 | H4 | 108.6° | 108.8° |
| C15 | C14 | H18 | 108.1° | 109.0° |
| C15 | C14 | H19 | 108.1° | 109.0° |
| C15 | N16 | C17 | 112.9° | 111.0° |
| N16 | C15 | H3 | 108.5° | 108.8° |
| N16 | C15 | H4 | 108.6° | 108.9° |
| N16 | C17 | H5 | 109.5° | 109.5° |
| N16 | C17 | H6 | 109.5° | 109.5° |
| N16 | C17 | H7 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 108.8° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H11 | C02 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.0° |
| H20 | C18 | H21 | 109.5° | 109.0° |
| H22 | C19 | H23 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H17 | 180.0° | 179.7° |
| C12 | C13 | C08 | H2 | 180.0° | 179.3° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C13 | C08 | C09 | 0.3° | 0.7° |
| C12 | C13 | C08 | C07 | 177.9° | 179.4° |
| C13 | C12 | C11 | H16 | 179.4° | 180.0° |
| C11 | C12 | C13 | C08 | 0.5° | 0.3° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C12 | C13 | H2 | 179.5° | 179.6° |
| C13 | C08 | C09 | C07 | 177.6° | 180.0° |
| C13 | C08 | C09 | C10 | 0.9° | 0.6° |
| C13 | C08 | C07 | N06 | 41.6° | 90.0° |
| C13 | C08 | C07 | H13 | 78.7° | 150.0° |
| C13 | C08 | C07 | H14 | 162.0° | 30.0° |
| C13 | C08 | C09 | H15 | 179.1° | 179.4° |
| C08 | C13 | C12 | H17 | 179.6° | 179.9° |
| C11 | C10 | C09 | C08 | 0.7° | 0.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H15 | 179.3° | 179.7° |
| C10 | C11 | C12 | H17 | 179.4° | 179.7° |
| C19 | N20 | C03 | H26 | 121.3° | 123.2° |
| N20 | C19 | C18 | H22 | 120.8° | 120.6° |
| N20 | C19 | C18 | H23 | 120.8° | 120.6° |
| C19 | N20 | C03 | C02 | 155.0° | 144.7° |
| C19 | N20 | C03 | C04 | 87.4° | 26.3° |
| C19 | N20 | C03 | C14 | 32.2° | 94.4° |
| N20 | C19 | C18 | N16 | 90.1° | 60.7° |
| N20 | C19 | C18 | H20 | 148.8° | 178.6° |
| N20 | C19 | C18 | H21 | 30.9° | 59.9° |
| N20 | C19 | H22 | H23 | 117.5° | 118.6° |
| C03 | N20 | C19 | C18 | 55.5° | 80.5° |
| N20 | C03 | C02 | C04 | 116.9° | 118.4° |
| N20 | C03 | C02 | C14 | 127.5° | 123.1° |
| N20 | C03 | C02 | C01 | 114.4° | 58.4° |
| N20 | C03 | C04 | N06 | 70.2° | 125.0° |
| N20 | C03 | C04 | C14 | 127.3° | 123.0° |
| N20 | C03 | C04 | O05 | 110.5° | 55.0° |
| N20 | C03 | C14 | C15 | 55.5° | 41.0° |
| N20 | C03 | C02 | H11 | 6.8° | 61.6° |
| N20 | C03 | C02 | H12 | 124.4° | 178.4° |
| N20 | C03 | C14 | H18 | 65.3° | 161.6° |
| N20 | C03 | C14 | H19 | 176.3° | 79.5° |
| C03 | N20 | C19 | H22 | 65.3° | 158.9° |
| C03 | N20 | C19 | H23 | 176.3° | 40.2° |
| C08 | C09 | C10 | H15 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 140.8° | 90.0° |
| C08 | C09 | C10 | H1 | 179.3° | 180.0° |
| C09 | C08 | C13 | H2 | 179.7° | 180.0° |
| C09 | C08 | C07 | H13 | 98.9° | 30.0° |
| C09 | C08 | C07 | H14 | 20.4° | 150.0° |
| C07 | C08 | C09 | C10 | 178.5° | 179.4° |
| C08 | C07 | N06 | H13 | 120.3° | 120.0° |
| C08 | C07 | N06 | H14 | 120.4° | 120.0° |
| C08 | C07 | N06 | C04 | 102.1° | 179.9° |
| C07 | C08 | C13 | H2 | 2.1° | 0.1° |
| C08 | C07 | H13 | H14 | 118.9° | 120.0° |
| C07 | C08 | C09 | H15 | 1.5° | 0.6° |
| C08 | C07 | N06 | H24 | 77.9° | 0.0° |
| C09 | C10 | C11 | H16 | 180.0° | 180.0° |
| C19 | C18 | N16 | H20 | 121.1° | 120.7° |
| C19 | C18 | N16 | H21 | 121.0° | 120.6° |
| C19 | C18 | N16 | C15 | 41.8° | 80.4° |
| C19 | C18 | N16 | C17 | 175.6° | 156.5° |
| C19 | C18 | H20 | H21 | 116.7° | 118.7° |
| C18 | C19 | H22 | H23 | 117.5° | 118.7° |
| C18 | C19 | N20 | H26 | 65.7° | 42.8° |
| C03 | C02 | C01 | H11 | 121.2° | 120.0° |
| C03 | C02 | C01 | H12 | 121.2° | 120.0° |
| C02 | C03 | C04 | N06 | 43.4° | 116.5° |
| C02 | C03 | C04 | C14 | 119.1° | 118.5° |
| C02 | C03 | C04 | O05 | 135.9° | 63.5° |
| C02 | C03 | C14 | C15 | 174.9° | 161.9° |
| C03 | C02 | C01 | H8 | 180.0° | 180.0° |
| C03 | C02 | C01 | H9 | 60.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | H11 | H12 | 116.2° | 120.0° |
| C02 | C03 | C14 | H18 | 54.1° | 77.5° |
| C02 | C03 | C14 | H19 | 64.4° | 41.4° |
| C02 | C03 | N20 | H26 | 33.7° | 92.0° |
| C01 | C02 | C03 | C04 | 128.7° | 60.0° |
| C01 | C02 | C03 | C14 | 13.1° | 178.5° |
| C02 | C01 | H8 | H9 | 120.0° | 119.9° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C01 | C02 | H11 | H12 | 116.2° | 120.0° |
| C07 | N06 | C04 | H24 | 180.0° | 179.9° |
| C07 | N06 | C04 | C03 | 179.4° | 175.1° |
| C07 | N06 | C04 | O05 | 0.1° | 4.9° |
| N06 | C07 | H13 | H14 | 118.9° | 120.0° |
| N06 | C04 | C03 | O05 | 179.3° | 180.0° |
| N06 | C04 | C03 | C14 | 162.5° | 2.0° |
| C04 | N06 | C07 | H13 | 137.6° | 60.0° |
| C04 | N06 | C07 | H14 | 18.3° | 60.1° |
| C04 | C03 | C14 | C15 | 66.3° | 79.6° |
| C04 | C03 | C02 | H11 | 110.2° | 180.0° |
| C04 | C03 | C02 | H12 | 7.5° | 60.0° |
| C04 | C03 | C14 | H18 | 172.8° | 41.0° |
| C04 | C03 | C14 | H19 | 54.4° | 159.9° |
| C03 | C04 | N06 | H24 | 0.6° | 4.8° |
| C04 | C03 | N20 | H26 | 151.3° | 149.5° |
| C14 | C03 | C04 | O05 | 16.8° | 178.0° |
| C03 | C14 | C15 | H18 | 120.8° | 120.6° |
| C03 | C14 | C15 | H19 | 120.8° | 120.5° |
| C03 | C14 | C15 | N16 | 87.7° | 41.0° |
| C03 | C14 | C15 | H3 | 151.8° | 79.7° |
| C03 | C14 | C15 | H4 | 32.8° | 161.8° |
| C14 | C03 | C02 | H11 | 134.3° | 61.5° |
| C14 | C03 | C02 | H12 | 108.1° | 58.5° |
| C03 | C14 | H18 | H19 | 117.5° | 118.9° |
| C14 | C03 | N20 | H26 | 89.1° | 28.8° |
| C18 | N16 | C15 | C14 | 41.8° | 94.3° |
| C18 | N16 | C15 | C17 | 134.0° | 123.1° |
| C18 | N16 | C15 | H3 | 162.3° | 26.4° |
| C18 | N16 | C15 | H4 | 78.8° | 144.9° |
| C18 | N16 | C17 | H5 | 180.0° | 64.0° |
| C18 | N16 | C17 | H6 | 60.0° | 176.1° |
| C18 | N16 | C17 | H7 | 60.0° | 56.1° |
| N16 | C18 | H20 | H21 | 116.7° | 118.7° |
| N16 | C18 | C19 | H22 | 30.7° | 178.6° |
| N16 | C18 | C19 | H23 | 149.0° | 59.9° |
| O05 | C04 | N06 | H24 | 179.9° | 175.1° |
| C14 | C15 | N16 | H3 | 120.5° | 120.7° |
| C14 | C15 | N16 | H4 | 120.5° | 120.8° |
| C14 | C15 | N16 | C17 | 92.2° | 142.5° |
| C14 | C15 | H3 | H4 | 118.4° | 118.5° |
| C15 | C14 | H18 | H19 | 117.5° | 118.9° |
| N16 | C15 | H3 | H4 | 118.3° | 118.5° |
| C15 | N16 | C17 | H5 | 44.3° | 58.6° |
| C15 | N16 | C17 | H6 | 164.3° | 61.4° |
| C15 | N16 | C17 | H7 | 75.7° | 178.6° |
| N16 | C15 | C14 | H18 | 33.1° | 79.6° |
| N16 | C15 | C14 | H19 | 151.5° | 161.6° |
| C15 | N16 | C18 | H20 | 162.8° | 158.9° |
| C15 | N16 | C18 | H21 | 79.3° | 40.2° |
| C17 | N16 | C15 | H3 | 28.3° | 96.7° |
| C17 | N16 | C15 | H4 | 147.2° | 21.8° |
| N16 | C17 | H5 | H6 | 120.0° | 120.0° |
| N16 | C17 | H5 | H7 | 120.0° | 120.0° |
| N16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | N16 | C18 | H20 | 63.4° | 35.8° |
| C17 | N16 | C18 | H21 | 54.6° | 82.9° |
| H1 | C10 | C09 | H15 | 0.7° | 0.0° |
| H1 | C10 | C11 | H16 | 0.0° | 0.3° |
| H2 | C13 | C12 | H17 | 0.4° | 0.6° |
| H3 | C15 | C14 | H18 | 87.4° | 159.7° |
| H3 | C15 | C14 | H19 | 31.0° | 40.8° |
| H4 | C15 | C14 | H18 | 153.6° | 41.2° |
| H4 | C15 | C14 | H19 | 88.0° | 77.6° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C02 | H11 | 58.8° | 60.0° |
| H8 | C01 | C02 | H12 | 58.8° | 60.1° |
| H9 | C01 | C02 | H11 | 178.8° | 60.0° |
| H9 | C01 | C02 | H12 | 61.2° | 180.0° |
| H10 | C01 | C02 | H11 | 61.2° | 180.0° |
| H10 | C01 | C02 | H12 | 178.8° | 59.9° |
| H13 | C07 | N06 | H24 | 42.4° | 119.9° |
| H14 | C07 | N06 | H24 | 161.7° | 120.0° |
| H16 | C11 | C12 | H17 | 0.6° | 0.2° |
| H20 | C18 | C19 | H22 | 90.4° | 58.0° |
| H20 | C18 | C19 | H23 | 28.0° | 60.7° |
| H21 | C18 | C19 | H22 | 151.7° | 60.8° |
| H21 | C18 | C19 | H23 | 89.9° | 179.5° |
| H22 | C19 | N20 | H26 | 173.5° | 77.8° |
| H23 | C19 | N20 | H26 | 55.1° | 163.5° |
