R4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | N14 | sing | 1.40Å | 1.37Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.36Å | Aromatic |
| N14 | C13 | sing | 1.34Å | 1.33Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.37Å | Aromatic |
| C16 | C12 | sing | 1.47Å | 1.37Å | Aromatic |
| N17 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C04 | sing | 1.46Å | 1.42Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C02 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
| C04 | N03 | doub | 1.33Å | 1.33Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.45Å | |
| N05 | C06 | sing | 1.47Å | 1.44Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C06 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| N01 | H4 | sing | 0.97Å | 1.00Å | |
| N01 | H5 | sing | 0.97Å | 1.00Å | |
| N05 | H6 | sing | 0.97Å | 1.00Å | |
| C06 | 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 | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | N15 | C16 | 108.9° | 109.1° |
| N15 | N14 | C13 | 109.3° | 109.9° |
| N15 | N14 | H16 | 125.4° | 125.1° |
| N15 | C16 | N17 | 134.6° | 135.6° |
| N15 | C16 | C12 | 107.3° | 106.6° |
| N14 | C13 | C12 | 107.5° | 107.8° |
| N14 | C13 | H3 | 126.3° | 126.1° |
| C13 | N14 | H16 | 125.3° | 125.0° |
| N17 | C16 | C12 | 118.1° | 117.8° |
| C16 | N17 | C02 | 121.7° | 120.8° |
| C16 | C12 | C13 | 107.1° | 106.6° |
| C16 | C12 | C04 | 118.9° | 117.4° |
| N17 | C02 | N01 | 119.2° | 117.8° |
| N17 | C02 | N03 | 121.4° | 124.4° |
| C13 | C12 | C04 | 134.1° | 136.0° |
| C12 | C13 | H3 | 126.2° | 126.1° |
| C12 | C04 | N03 | 119.8° | 117.6° |
| C12 | C04 | N05 | 118.5° | 121.2° |
| N01 | C02 | N03 | 119.4° | 117.8° |
| C02 | N01 | H4 | 109.5° | 120.0° |
| C02 | N01 | H5 | 109.4° | 120.0° |
| C02 | N03 | C04 | 120.2° | 122.0° |
| N03 | C04 | N05 | 121.7° | 121.1° |
| C04 | N05 | C06 | 120.8° | 120.0° |
| C04 | N05 | H6 | 106.6° | 120.0° |
| N05 | C06 | C07 | 107.0° | 109.5° |
| N05 | C06 | C11 | 108.7° | 109.5° |
| C06 | N05 | H6 | 106.6° | 120.0° |
| N05 | C06 | H7 | 109.8° | 109.5° |
| C09 | C08 | C07 | 113.5° | 109.5° |
| C08 | C09 | C10 | 114.7° | 109.5° |
| C09 | C08 | H10 | 108.5° | 109.5° |
| C09 | C08 | H11 | 108.4° | 109.5° |
| C08 | C09 | H12 | 108.1° | 109.5° |
| C08 | C09 | H13 | 108.1° | 109.4° |
| C08 | C07 | C06 | 111.7° | 109.5° |
| C08 | C07 | H8 | 108.9° | 109.5° |
| C08 | C07 | H9 | 108.9° | 109.5° |
| C07 | C08 | H10 | 108.5° | 109.5° |
| C07 | C08 | H11 | 108.5° | 109.5° |
| C09 | C10 | C11 | 112.8° | 109.4° |
| C09 | C10 | H1 | 108.6° | 109.5° |
| C09 | C10 | H2 | 108.6° | 109.5° |
| C10 | C09 | H12 | 108.2° | 109.5° |
| C10 | C09 | H13 | 108.1° | 109.5° |
| C07 | C06 | C11 | 114.1° | 109.5° |
| C07 | C06 | H7 | 108.7° | 109.5° |
| C06 | C07 | H8 | 108.9° | 109.5° |
| C06 | C07 | H9 | 108.9° | 109.4° |
| C06 | C11 | C10 | 113.8° | 109.5° |
| C11 | C06 | H7 | 108.6° | 109.5° |
| C06 | C11 | H14 | 108.4° | 109.4° |
| C06 | C11 | H15 | 108.4° | 109.5° |
| C11 | C10 | H1 | 108.6° | 109.5° |
| C11 | C10 | H2 | 108.6° | 109.5° |
| C10 | C11 | H14 | 108.4° | 109.4° |
| C10 | C11 | H15 | 108.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | N01 | H5 | 109.5° | 120.0° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.4° | 109.4° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | N14 | C13 | H16 | 180.0° | 179.9° |
| N14 | N15 | C16 | N17 | 179.7° | 180.0° |
| N14 | N15 | C16 | C12 | 0.1° | 0.4° |
| N15 | N14 | C13 | C12 | 0.1° | 0.1° |
| N15 | N14 | C13 | H3 | 179.9° | 179.8° |
| C16 | N15 | N14 | C13 | 0.0° | 0.3° |
| N15 | C16 | N17 | C12 | 179.6° | 179.6° |
| N15 | C16 | N17 | C02 | 179.9° | 180.0° |
| N15 | C16 | C12 | C13 | 0.2° | 0.4° |
| N15 | C16 | C12 | C04 | 179.9° | 179.5° |
| C16 | N15 | N14 | H16 | 180.0° | 179.8° |
| N14 | C13 | C12 | C16 | 0.2° | 0.2° |
| N14 | C13 | C12 | H3 | 180.0° | 179.8° |
| N14 | C13 | C12 | C04 | 179.9° | 179.7° |
| N17 | C16 | C12 | C13 | 179.9° | 179.9° |
| N17 | C16 | C12 | C04 | 0.2° | 0.2° |
| C16 | N17 | C02 | N01 | 179.8° | 180.0° |
| C16 | N17 | C02 | N03 | 0.2° | 0.1° |
| C12 | C16 | N17 | C02 | 0.4° | 0.3° |
| C16 | C12 | C13 | C04 | 179.9° | 179.9° |
| C16 | C12 | C04 | N03 | 0.2° | 1.1° |
| C16 | C12 | C04 | N05 | 179.4° | 179.5° |
| C16 | C12 | C13 | H3 | 179.8° | 180.0° |
| N17 | C02 | N01 | N03 | 180.0° | 179.9° |
| N17 | C02 | N03 | C04 | 0.2° | 1.1° |
| N17 | C02 | N01 | H4 | 0.0° | 179.9° |
| N17 | C02 | N01 | H5 | 120.0° | 0.1° |
| C13 | C12 | C04 | N03 | 179.7° | 179.0° |
| C13 | C12 | C04 | N05 | 0.5° | 0.6° |
| C12 | C13 | N14 | H16 | 179.9° | 180.0° |
| C12 | C04 | N03 | C02 | 0.4° | 1.6° |
| C12 | C04 | N03 | N05 | 179.2° | 178.4° |
| C12 | C04 | N05 | C06 | 97.5° | 178.3° |
| C04 | C12 | C13 | H3 | 0.1° | 0.1° |
| C12 | C04 | N05 | H6 | 24.1° | 1.6° |
| N01 | C02 | N03 | C04 | 179.8° | 179.0° |
| C02 | N01 | H4 | H5 | 120.0° | 180.0° |
| C02 | N03 | C04 | N05 | 179.6° | 180.0° |
| N03 | C02 | N01 | H4 | 180.0° | 0.0° |
| N03 | C02 | N01 | H5 | 60.0° | 180.0° |
| N03 | C04 | N05 | C06 | 83.3° | 0.0° |
| N03 | C04 | N05 | H6 | 155.1° | 180.0° |
| C04 | N05 | C06 | H6 | 121.6° | 180.0° |
| C04 | N05 | C06 | C07 | 91.3° | 155.0° |
| C04 | N05 | C06 | C11 | 145.1° | 85.0° |
| C04 | N05 | C06 | H7 | 26.5° | 35.0° |
| N05 | C06 | C07 | C08 | 66.7° | 180.0° |
| N05 | C06 | C07 | C11 | 120.2° | 120.0° |
| N05 | C06 | C07 | H7 | 118.5° | 120.0° |
| N05 | C06 | C11 | H7 | 119.4° | 120.0° |
| N05 | C06 | C11 | C10 | 111.2° | 179.9° |
| N05 | C06 | C07 | H8 | 53.6° | 60.0° |
| N05 | C06 | C07 | H9 | 173.0° | 60.0° |
| N05 | C06 | C11 | H14 | 9.5° | 60.0° |
| N05 | C06 | C11 | H15 | 128.2° | 60.0° |
| C09 | C08 | C07 | H10 | 120.6° | 120.0° |
| C09 | C08 | C07 | H11 | 120.6° | 120.0° |
| C08 | C09 | C10 | H12 | 120.8° | 120.0° |
| C08 | C09 | C10 | H13 | 120.7° | 120.0° |
| C09 | C08 | C07 | C06 | 46.6° | 60.0° |
| C08 | C09 | C10 | C11 | 49.6° | 60.0° |
| C08 | C09 | C10 | H1 | 70.9° | 60.0° |
| C08 | C09 | C10 | H2 | 170.0° | 180.0° |
| C09 | C08 | C07 | H8 | 166.9° | 180.0° |
| C09 | C08 | C07 | H9 | 73.8° | 60.0° |
| C09 | C08 | H10 | H11 | 118.1° | 120.0° |
| C08 | C09 | H12 | H13 | 117.6° | 120.0° |
| C07 | C08 | C09 | C10 | 4.1° | 60.0° |
| C08 | C07 | C06 | H8 | 120.3° | 120.0° |
| C08 | C07 | C06 | H9 | 120.3° | 120.0° |
| C08 | C07 | C06 | C11 | 53.5° | 60.0° |
| C08 | C07 | C06 | H7 | 174.8° | 60.0° |
| C08 | C07 | H8 | H9 | 119.0° | 120.0° |
| C07 | C08 | H10 | H11 | 118.1° | 120.0° |
| C07 | C08 | C09 | H12 | 124.9° | 60.0° |
| C07 | C08 | C09 | H13 | 116.6° | 180.0° |
| C09 | C10 | C11 | C06 | 42.6° | 60.0° |
| C09 | C10 | C11 | H1 | 120.5° | 120.0° |
| C09 | C10 | C11 | H2 | 120.5° | 120.0° |
| C09 | C10 | H1 | H2 | 118.5° | 120.0° |
| C10 | C09 | C08 | H10 | 124.8° | 60.0° |
| C10 | C09 | C08 | H11 | 116.5° | 180.0° |
| C10 | C09 | H12 | H13 | 117.6° | 120.0° |
| C09 | C10 | C11 | H14 | 78.1° | 179.9° |
| C09 | C10 | C11 | H15 | 163.2° | 60.0° |
| C07 | C06 | C11 | H7 | 121.3° | 120.0° |
| C07 | C06 | C11 | C10 | 8.1° | 60.0° |
| C07 | C06 | N05 | H6 | 30.3° | 25.0° |
| C06 | C07 | H8 | H9 | 119.0° | 120.0° |
| C06 | C07 | C08 | H10 | 74.1° | 60.0° |
| C06 | C07 | C08 | H11 | 167.2° | 180.0° |
| C07 | C06 | C11 | H14 | 128.8° | 180.0° |
| C07 | C06 | C11 | H15 | 112.5° | 60.0° |
| C06 | C11 | C10 | H14 | 120.6° | 119.9° |
| C06 | C11 | C10 | H15 | 120.7° | 120.0° |
| C06 | C11 | C10 | H1 | 77.9° | 59.9° |
| C06 | C11 | C10 | H2 | 163.1° | 180.0° |
| C11 | C06 | N05 | H6 | 93.3° | 95.0° |
| C11 | C06 | C07 | H8 | 173.9° | 180.0° |
| C11 | C06 | C07 | H9 | 66.8° | 60.0° |
| C06 | C11 | H14 | H15 | 118.0° | 120.0° |
| C11 | C10 | H1 | H2 | 118.5° | 120.0° |
| C10 | C11 | C06 | H7 | 129.4° | 59.9° |
| C11 | C10 | C09 | H12 | 170.3° | 60.0° |
| C11 | C10 | C09 | H13 | 71.2° | 180.0° |
| C10 | C11 | H14 | H15 | 118.0° | 120.1° |
| H1 | C10 | C09 | H12 | 49.8° | 180.0° |
| H1 | C10 | C09 | H13 | 168.3° | 60.0° |
| H1 | C10 | C11 | H14 | 161.4° | 60.0° |
| H1 | C10 | C11 | H15 | 42.7° | 180.0° |
| H2 | C10 | C09 | H12 | 69.2° | 60.0° |
| H2 | C10 | C09 | H13 | 49.3° | 60.0° |
| H2 | C10 | C11 | H14 | 42.4° | 60.1° |
| H2 | C10 | C11 | H15 | 76.3° | 60.0° |
| H3 | C13 | N14 | H16 | 0.1° | 0.1° |
| H6 | N05 | C06 | H7 | 148.1° | 145.0° |
| H7 | C06 | C07 | H8 | 64.9° | 60.0° |
| H7 | C06 | C07 | H9 | 54.5° | 180.0° |
| H7 | C06 | C11 | H14 | 109.9° | 60.0° |
| H7 | C06 | C11 | H15 | 8.8° | 180.0° |
| H8 | C07 | C08 | H10 | 46.3° | 60.0° |
| H8 | C07 | C08 | H11 | 72.5° | 60.0° |
| H9 | C07 | C08 | H10 | 165.6° | 180.0° |
| H9 | C07 | C08 | H11 | 46.8° | 60.0° |
| H10 | C08 | C09 | H12 | 114.5° | NaN° |
| H10 | C08 | C09 | H13 | 4.0° | 60.0° |
| H11 | C08 | C09 | H12 | 4.3° | 60.0° |
| H11 | C08 | C09 | H13 | 122.8° | 60.0° |
