SEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.41Å | Aromatic |
| C06 | N05 | doub | 1.34Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.42Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.44Å | Aromatic |
| N05 | C04 | sing | 1.31Å | 1.33Å | Aromatic |
| C07 | C12 | doub | 1.42Å | 1.47Å | Aromatic |
| C04 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.51Å | |
| C12 | N20 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.44Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C03 | C01 | sing | 1.53Å | 1.52Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C14 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 120.3° | 121.0° |
| C10 | C11 | C06 | 121.0° | 119.6° |
| C11 | C10 | H1 | 119.9° | 119.5° |
| C10 | C11 | H13 | 119.5° | 120.2° |
| C10 | C09 | C08 | 118.7° | 120.9° |
| C09 | C10 | H1 | 119.8° | 119.5° |
| C10 | C09 | H12 | 120.6° | 119.5° |
| C11 | C06 | N05 | 122.2° | 122.0° |
| C11 | C06 | C07 | 119.3° | 119.3° |
| C06 | C11 | H13 | 119.5° | 120.2° |
| C09 | C08 | C07 | 121.0° | 119.5° |
| C09 | C08 | H11 | 119.5° | 120.2° |
| C08 | C09 | H12 | 120.6° | 119.6° |
| N05 | C06 | C07 | 118.5° | 118.7° |
| C06 | N05 | C04 | 120.3° | 120.4° |
| C06 | C07 | C08 | 119.7° | 119.7° |
| C06 | C07 | C12 | 118.0° | 118.2° |
| C08 | C07 | C12 | 122.3° | 122.1° |
| C07 | C08 | H11 | 119.5° | 120.3° |
| N05 | C04 | N20 | 124.8° | 123.0° |
| N05 | C04 | C03 | 123.0° | 118.5° |
| C07 | C12 | N20 | 119.5° | 118.2° |
| C07 | C12 | N13 | 123.2° | 120.9° |
| N20 | C04 | C03 | 112.2° | 118.5° |
| C04 | N20 | C12 | 118.8° | 121.5° |
| C04 | C03 | C02 | 129.0° | 117.5° |
| C04 | C03 | C01 | 123.8° | 117.5° |
| C04 | C03 | H10 | 111.6° | 115.6° |
| N20 | C12 | N13 | 117.3° | 120.9° |
| C12 | N13 | C14 | 118.5° | 120.0° |
| C12 | N13 | H14 | 107.2° | 120.0° |
| C02 | C03 | C01 | 59.6° | 60.0° |
| C03 | C02 | C01 | 60.4° | 60.0° |
| C03 | C02 | H8 | 120.0° | 117.5° |
| C03 | C02 | H9 | 119.9° | 117.5° |
| C02 | C03 | H10 | 111.6° | 117.5° |
| C03 | C01 | C02 | 60.0° | 60.0° |
| C03 | C01 | H6 | 120.0° | 117.5° |
| C03 | C01 | H7 | 120.0° | 117.5° |
| C01 | C03 | H10 | 111.5° | 117.5° |
| N13 | C14 | C19 | 108.9° | 109.4° |
| N13 | C14 | C15 | 109.0° | 109.5° |
| C14 | N13 | H14 | 107.2° | 120.0° |
| N13 | C14 | H15 | 109.9° | 109.5° |
| C02 | C01 | H6 | 120.0° | 117.5° |
| C02 | C01 | H7 | 120.0° | 117.5° |
| C01 | C02 | H8 | 119.9° | 117.5° |
| C01 | C02 | H9 | 119.9° | 117.5° |
| C19 | C14 | C15 | 111.1° | 109.5° |
| C14 | C19 | C18 | 113.8° | 109.4° |
| C19 | C14 | H15 | 108.9° | 109.5° |
| C14 | C19 | H20 | 108.4° | 109.5° |
| C14 | C19 | H21 | 108.3° | 109.5° |
| C14 | C15 | C16 | 112.4° | 109.4° |
| C14 | C15 | H2 | 108.7° | 109.5° |
| C14 | C15 | H3 | 108.7° | 109.4° |
| C15 | C14 | H15 | 109.0° | 109.5° |
| C19 | C18 | C17 | 116.2° | 109.5° |
| C19 | C18 | H18 | 107.8° | 109.4° |
| C19 | C18 | H19 | 107.8° | 109.5° |
| C18 | C19 | H20 | 108.4° | 109.4° |
| C18 | C19 | H21 | 108.4° | 109.5° |
| C15 | C16 | C17 | 114.5° | 109.5° |
| C16 | C15 | H2 | 108.7° | 109.5° |
| C16 | C15 | H3 | 108.7° | 109.5° |
| C15 | C16 | H16 | 108.2° | 109.5° |
| C15 | C16 | H17 | 108.2° | 109.5° |
| C18 | C17 | C16 | 120.1° | 109.5° |
| C18 | C17 | H4 | 106.8° | 109.5° |
| C18 | C17 | H5 | 106.8° | 109.4° |
| C17 | C18 | H18 | 107.8° | 109.5° |
| C17 | C18 | H19 | 107.7° | 109.5° |
| C16 | C17 | H4 | 106.7° | 109.5° |
| C16 | C17 | H5 | 106.7° | 109.5° |
| C17 | C16 | H16 | 108.2° | 109.4° |
| C17 | C16 | H17 | 108.2° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 115.6° |
| H8 | C02 | H9 | 109.5° | 115.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C06 | H13 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.7° | 0.0° |
| C10 | C11 | C06 | N05 | 179.5° | 180.0° |
| C10 | C11 | C06 | C07 | 0.4° | 0.1° |
| C11 | C10 | C09 | H12 | 179.3° | 179.9° |
| C09 | C10 | C11 | C06 | 1.2° | 0.0° |
| C10 | C09 | C08 | H12 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.7° | 0.0° |
| C10 | C09 | C08 | H11 | 179.3° | 180.0° |
| C09 | C10 | C11 | H13 | 178.8° | 179.9° |
| C11 | C06 | N05 | C07 | 179.1° | 179.9° |
| C11 | C06 | C07 | C08 | 0.9° | 0.0° |
| C11 | C06 | N05 | C04 | 179.7° | 180.0° |
| C11 | C06 | C07 | C12 | 179.0° | 180.0° |
| C06 | C11 | C10 | H1 | 178.8° | 179.7° |
| C09 | C08 | C07 | C06 | 1.5° | 0.0° |
| C09 | C08 | C07 | H11 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 179.4° | 180.0° |
| C08 | C09 | C10 | H1 | 179.3° | 179.7° |
| N05 | C06 | C07 | C08 | 178.2° | 180.0° |
| N05 | C06 | C07 | C12 | 0.2° | 0.1° |
| C06 | N05 | C04 | N20 | 1.2° | 0.0° |
| C06 | N05 | C04 | C03 | 179.8° | 179.9° |
| N05 | C06 | C11 | H13 | 0.5° | 0.1° |
| C06 | C07 | C08 | C12 | 177.9° | 180.0° |
| C07 | C06 | N05 | C04 | 0.6° | 0.1° |
| C06 | C07 | C12 | N20 | 0.4° | 0.0° |
| C06 | C07 | C12 | N13 | 179.2° | 180.0° |
| C06 | C07 | C08 | H11 | 178.5° | 180.0° |
| C07 | C06 | C11 | H13 | 179.6° | 180.0° |
| C08 | C07 | C12 | N20 | 178.4° | 180.0° |
| C08 | C07 | C12 | N13 | 2.8° | 0.0° |
| C07 | C08 | C09 | H12 | 179.3° | 179.9° |
| N05 | C04 | N20 | C03 | 179.1° | 180.0° |
| N05 | C04 | N20 | C12 | 0.9° | 0.0° |
| N05 | C04 | C03 | C02 | 148.6° | 60.0° |
| N05 | C04 | C03 | C01 | 135.3° | 8.6° |
| N05 | C04 | C03 | H10 | 2.4° | 154.3° |
| C07 | C12 | N20 | C04 | 0.1° | 0.0° |
| C07 | C12 | N20 | N13 | 178.9° | 180.0° |
| C07 | C12 | N13 | C14 | 178.2° | 180.0° |
| C12 | C07 | C08 | H11 | 0.5° | 0.1° |
| C07 | C12 | N13 | H14 | 56.9° | 0.0° |
| C04 | N20 | C12 | N13 | 178.8° | 180.0° |
| N20 | C04 | C03 | C02 | 32.3° | 120.0° |
| N20 | C04 | C03 | C01 | 43.8° | 171.4° |
| N20 | C04 | C03 | H10 | 178.5° | 25.7° |
| C03 | C04 | N20 | C12 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 110.8° | 107.5° |
| C04 | C03 | C02 | H10 | 146.2° | 145.0° |
| C04 | C03 | C01 | H10 | 137.8° | 145.1° |
| C04 | C03 | C01 | H6 | 9.6° | 145.0° |
| C04 | C03 | C01 | H7 | 131.5° | 0.1° |
| C04 | C03 | C02 | H8 | 139.6° | 0.0° |
| C04 | C03 | C02 | H9 | 1.2° | 145.0° |
| N20 | C12 | N13 | C14 | 0.7° | 0.0° |
| N20 | C12 | N13 | H14 | 122.0° | 180.0° |
| C12 | N13 | C14 | H14 | 121.3° | 179.9° |
| C12 | N13 | C14 | C19 | 162.1° | 155.0° |
| C12 | N13 | C14 | C15 | 76.5° | 85.0° |
| C12 | N13 | C14 | H15 | 42.9° | 35.1° |
| C02 | C03 | C01 | H10 | 103.2° | 107.5° |
| C03 | C02 | C01 | H8 | 109.6° | 107.5° |
| C03 | C02 | C01 | H9 | 109.6° | 107.5° |
| C02 | C03 | C01 | H6 | 109.5° | 107.5° |
| C02 | C03 | C01 | H7 | 109.4° | 107.5° |
| C03 | C02 | H8 | H9 | 144.5° | 145.7° |
| C03 | C01 | H6 | H7 | 144.8° | 145.6° |
| N13 | C14 | C19 | C15 | 120.1° | 120.0° |
| N13 | C14 | C19 | H15 | 119.8° | 120.0° |
| N13 | C14 | C15 | H15 | 120.0° | 120.0° |
| N13 | C14 | C19 | C18 | 172.3° | 180.0° |
| N13 | C14 | C15 | C16 | 178.0° | 180.0° |
| N13 | C14 | C15 | H2 | 61.6° | 59.9° |
| N13 | C14 | C15 | H3 | 57.5° | 60.0° |
| N13 | C14 | C19 | H20 | 67.1° | 60.0° |
| N13 | C14 | C19 | H21 | 51.6° | 60.0° |
| C02 | C01 | H6 | H7 | 144.8° | 145.7° |
| C01 | C02 | H8 | H9 | 144.5° | 145.7° |
| C19 | C14 | C15 | H15 | 120.0° | 120.0° |
| C14 | C19 | C18 | H20 | 120.6° | 120.0° |
| C14 | C19 | C18 | H21 | 120.6° | 120.0° |
| C19 | C14 | C15 | C16 | 62.0° | 60.1° |
| C14 | C19 | C18 | C17 | 9.0° | 60.0° |
| C19 | C14 | C15 | H2 | 58.4° | 60.0° |
| C19 | C14 | C15 | H3 | 177.6° | 180.0° |
| C19 | C14 | N13 | H14 | 40.8° | 25.0° |
| C14 | C19 | C18 | H18 | 112.0° | 180.0° |
| C14 | C19 | C18 | H19 | 129.9° | 60.0° |
| C14 | C19 | H20 | H21 | 118.0° | 120.0° |
| C15 | C14 | C19 | C18 | 52.2° | 60.0° |
| C14 | C15 | C16 | H2 | 120.4° | 120.0° |
| C14 | C15 | C16 | H3 | 120.4° | 119.9° |
| C14 | C15 | C16 | C17 | 27.1° | 60.0° |
| C14 | C15 | H2 | H3 | 118.7° | 119.9° |
| C15 | C14 | N13 | H14 | 162.2° | 95.0° |
| C14 | C15 | C16 | H16 | 147.9° | 180.0° |
| C14 | C15 | C16 | H17 | 93.6° | 60.0° |
| C15 | C14 | C19 | H20 | 172.8° | 180.0° |
| C15 | C14 | C19 | H21 | 68.5° | 60.0° |
| C19 | C18 | C17 | H18 | 121.0° | 119.9° |
| C19 | C18 | C17 | H19 | 121.0° | 120.0° |
| C19 | C18 | C17 | C16 | 25.7° | 60.0° |
| C19 | C18 | C17 | H4 | 95.8° | 60.0° |
| C19 | C18 | C17 | H5 | 147.2° | 180.0° |
| C18 | C19 | C14 | H15 | 67.9° | 60.0° |
| C19 | C18 | H18 | H19 | 117.0° | 120.0° |
| C18 | C19 | H20 | H21 | 118.1° | 120.0° |
| C15 | C16 | C17 | C18 | 16.1° | 60.0° |
| C15 | C16 | C17 | H16 | 120.7° | 120.0° |
| C15 | C16 | C17 | H17 | 120.7° | 120.0° |
| C16 | C15 | H2 | H3 | 118.7° | 120.0° |
| C15 | C16 | C17 | H4 | 105.3° | 60.0° |
| C15 | C16 | C17 | H5 | 137.7° | 180.0° |
| C16 | C15 | C14 | H15 | 58.0° | 60.0° |
| C15 | C16 | H16 | H17 | 117.7° | 120.0° |
| C18 | C17 | C16 | H4 | 121.5° | 120.0° |
| C18 | C17 | C16 | H5 | 121.5° | 120.0° |
| C18 | C17 | H4 | H5 | 115.2° | 120.0° |
| C18 | C17 | C16 | H16 | 104.6° | 180.0° |
| C18 | C17 | C16 | H17 | 136.9° | 60.0° |
| C17 | C18 | H18 | H19 | 116.9° | 120.0° |
| C17 | C18 | C19 | H20 | 129.6° | 180.0° |
| C17 | C18 | C19 | H21 | 111.7° | 60.0° |
| C17 | C16 | C15 | H2 | 93.3° | 60.0° |
| C17 | C16 | C15 | H3 | 147.5° | 180.0° |
| C16 | C17 | H4 | H5 | 115.2° | 120.1° |
| C17 | C16 | H16 | H17 | 117.7° | 120.0° |
| C16 | C17 | C18 | H18 | 146.7° | 180.0° |
| C16 | C17 | C18 | H19 | 95.3° | 60.0° |
| H1 | C10 | C09 | H12 | 0.7° | 0.3° |
| H1 | C10 | C11 | H13 | 1.2° | 0.2° |
| H2 | C15 | C14 | H15 | 178.4° | 179.9° |
| H2 | C15 | C16 | H16 | 27.5° | 59.9° |
| H2 | C15 | C16 | H17 | 146.0° | 180.0° |
| H3 | C15 | C14 | H15 | 62.4° | 60.0° |
| H3 | C15 | C16 | H16 | 91.7° | 60.1° |
| H3 | C15 | C16 | H17 | 26.8° | 59.9° |
| H4 | C17 | C16 | H16 | 133.9° | 60.0° |
| H4 | C17 | C16 | H17 | 15.4° | 180.0° |
| H4 | C17 | C18 | H18 | 25.2° | 60.0° |
| H4 | C17 | C18 | H19 | 143.2° | 180.0° |
| H5 | C17 | C16 | H16 | 16.9° | 60.0° |
| H5 | C17 | C16 | H17 | 101.6° | 60.0° |
| H5 | C17 | C18 | H18 | 91.8° | 60.0° |
| H5 | C17 | C18 | H19 | 26.2° | 60.0° |
| H6 | C01 | C02 | H8 | 140.9° | 145.0° |
| H6 | C01 | C02 | H9 | 0.1° | 0.0° |
| H6 | C01 | C03 | H10 | 147.4° | 0.0° |
| H7 | C01 | C02 | H8 | 0.1° | 0.0° |
| H7 | C01 | C02 | H9 | 141.0° | 145.0° |
| H7 | C01 | C03 | H10 | 6.3° | 145.0° |
| H8 | C02 | C03 | H10 | 6.6° | 145.0° |
| H9 | C02 | C03 | H10 | 147.4° | 0.1° |
| H11 | C08 | C09 | H12 | 0.7° | 0.0° |
| H14 | N13 | C14 | H15 | 78.4° | 145.0° |
| H15 | C14 | C19 | H20 | 52.8° | 59.9° |
| H15 | C14 | C19 | H21 | 171.5° | 180.0° |
| H18 | C18 | C19 | H20 | 8.6° | 60.1° |
| H18 | C18 | C19 | H21 | 127.4° | 60.0° |
| H19 | C18 | C19 | H20 | 109.4° | 60.0° |
| H19 | C18 | C19 | H21 | 9.3° | 180.0° |
