64S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C15 | sing | 1.43Å | 1.36Å | |
| O14 | C13 | sing | 1.36Å | 1.49Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C13 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| N03 | C02 | sing | 1.47Å | 1.41Å | |
| N03 | C04 | sing | 1.38Å | 1.40Å | |
| O11 | C12 | sing | 1.43Å | 1.41Å | |
| O11 | C10 | sing | 1.36Å | 1.47Å | |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C04 | doub | 1.42Å | 1.45Å | Aromatic |
| C17 | C08 | sing | 1.42Å | 1.33Å | Aromatic |
| C04 | N05 | sing | 1.33Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.46Å | Aromatic |
| C08 | N07 | doub | 1.34Å | 1.38Å | Aromatic |
| N05 | C06 | doub | 1.32Å | 1.32Å | Aromatic |
| N07 | C06 | sing | 1.31Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O14 | C13 | 114.7° | 117.0° |
| O14 | C15 | H1 | 109.5° | 109.5° |
| O14 | C15 | H2 | 109.5° | 109.5° |
| O14 | C15 | H3 | 109.5° | 109.4° |
| O14 | C13 | C16 | 117.2° | 119.6° |
| O14 | C13 | C10 | 122.6° | 119.7° |
| C01 | C02 | N03 | 108.9° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C01 | C02 | H7 | 109.6° | 109.5° |
| C01 | C02 | H8 | 109.6° | 109.5° |
| C16 | C13 | C10 | 120.2° | 120.7° |
| C13 | C16 | C17 | 119.7° | 119.6° |
| C13 | C16 | H15 | 120.1° | 120.2° |
| C13 | C10 | O11 | 122.0° | 119.6° |
| C13 | C10 | C09 | 120.0° | 120.7° |
| C16 | C17 | C04 | 119.7° | 121.9° |
| C16 | C17 | C08 | 120.9° | 119.9° |
| C17 | C16 | H15 | 120.2° | 120.2° |
| C02 | N03 | C04 | 118.8° | 120.0° |
| N03 | C02 | H7 | 109.6° | 109.4° |
| N03 | C02 | H8 | 109.6° | 109.5° |
| C02 | N03 | H9 | 107.1° | 120.0° |
| N03 | C04 | C17 | 119.2° | 120.9° |
| N03 | C04 | N05 | 121.2° | 120.9° |
| C04 | N03 | H9 | 107.1° | 120.0° |
| C12 | O11 | C10 | 120.2° | 117.0° |
| O11 | C12 | H12 | 109.5° | 109.5° |
| O11 | C12 | H13 | 109.4° | 109.4° |
| O11 | C12 | H14 | 109.5° | 109.5° |
| O11 | C10 | C09 | 117.9° | 119.7° |
| C10 | C09 | C08 | 119.0° | 119.5° |
| C10 | C09 | H11 | 120.5° | 120.2° |
| C04 | C17 | C08 | 119.3° | 118.2° |
| C17 | C04 | N05 | 119.7° | 118.2° |
| C17 | C08 | C09 | 120.1° | 119.5° |
| C17 | C08 | N07 | 118.7° | 118.7° |
| C04 | N05 | C06 | 120.8° | 121.5° |
| C09 | C08 | N07 | 121.2° | 121.8° |
| C08 | C09 | H11 | 120.5° | 120.3° |
| C08 | N07 | C06 | 121.4° | 120.5° |
| N05 | C06 | N07 | 120.1° | 122.9° |
| N05 | C06 | H10 | 120.0° | 118.5° |
| N07 | C06 | H10 | 119.9° | 118.6° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O14 | C13 | C16 | 80.2° | 0.0° |
| C15 | O14 | C13 | C10 | 99.9° | 180.0° |
| O14 | C15 | H1 | H2 | 120.0° | 120.0° |
| O14 | C15 | H1 | H3 | 120.0° | 119.9° |
| O14 | C15 | H2 | H3 | 120.0° | 120.0° |
| O14 | C13 | C16 | C10 | 179.9° | 180.0° |
| O14 | C13 | C16 | C17 | 180.0° | 180.0° |
| O14 | C13 | C10 | O11 | 1.6° | 0.3° |
| O14 | C13 | C10 | C09 | 179.1° | 180.0° |
| C13 | O14 | C15 | H1 | 180.0° | 60.0° |
| C13 | O14 | C15 | H2 | 60.0° | 60.0° |
| C13 | O14 | C15 | H3 | 60.0° | 179.9° |
| O14 | C13 | C16 | H15 | 0.0° | 0.0° |
| C01 | C02 | N03 | H7 | 119.9° | 120.0° |
| C01 | C02 | N03 | H8 | 119.9° | 120.0° |
| C01 | C02 | N03 | C04 | 177.0° | 180.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | H7 | H8 | 120.3° | 120.0° |
| C01 | C02 | N03 | H9 | 61.7° | 0.0° |
| C13 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C13 | C10 | O11 | 178.3° | 179.7° |
| C16 | C13 | C10 | C09 | 0.8° | 0.0° |
| C13 | C16 | C17 | C04 | 179.7° | 180.0° |
| C13 | C16 | C17 | C08 | 0.5° | 0.0° |
| C10 | C13 | C16 | C17 | 0.1° | 0.0° |
| C13 | C10 | O11 | C12 | 63.5° | 179.7° |
| C13 | C10 | O11 | C09 | 177.5° | 179.7° |
| C13 | C10 | C09 | C08 | 1.2° | 0.1° |
| C13 | C10 | C09 | H11 | 178.8° | 180.0° |
| C10 | C13 | C16 | H15 | 180.0° | 180.0° |
| C16 | C17 | C04 | N03 | 0.0° | 0.0° |
| C16 | C17 | C04 | C08 | 179.8° | 180.0° |
| C16 | C17 | C04 | N05 | 179.8° | 180.0° |
| C16 | C17 | C08 | C09 | 0.1° | 0.0° |
| C16 | C17 | C08 | N07 | 180.0° | 180.0° |
| C02 | N03 | C04 | H9 | 121.3° | 179.9° |
| C02 | N03 | C04 | C17 | 170.7° | 180.0° |
| C02 | N03 | C04 | N05 | 9.1° | 0.0° |
| N03 | C02 | C01 | H4 | 180.0° | 60.0° |
| N03 | C02 | C01 | H5 | 60.0° | 180.0° |
| N03 | C02 | C01 | H6 | 60.0° | 60.0° |
| N03 | C02 | H7 | H8 | 120.3° | 120.0° |
| N03 | C04 | C17 | N05 | 179.9° | 180.0° |
| N03 | C04 | C17 | C08 | 179.8° | 180.0° |
| N03 | C04 | N05 | C06 | 180.0° | 180.0° |
| C04 | N03 | C02 | H7 | 57.1° | 60.0° |
| C04 | N03 | C02 | H8 | 63.1° | 59.9° |
| C12 | O11 | C10 | C09 | 119.0° | 0.1° |
| O11 | C12 | H12 | H13 | 120.0° | 119.9° |
| O11 | C12 | H12 | H14 | 120.0° | 120.1° |
| O11 | C12 | H13 | H14 | 120.0° | 120.0° |
| O11 | C10 | C09 | C08 | 178.8° | 179.8° |
| O11 | C10 | C09 | H11 | 1.2° | 0.3° |
| C10 | O11 | C12 | H12 | 180.0° | 59.9° |
| C10 | O11 | C12 | H13 | 60.0° | 60.0° |
| C10 | O11 | C12 | H14 | 60.0° | 180.0° |
| C10 | C09 | C08 | C17 | 0.8° | 0.1° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | N07 | 179.1° | 180.0° |
| C04 | C17 | C08 | C09 | 179.9° | 180.0° |
| C04 | C17 | C08 | N07 | 0.2° | 0.0° |
| C17 | C04 | N05 | C06 | 0.1° | 0.0° |
| C17 | C04 | N03 | H9 | 68.0° | 0.1° |
| C04 | C17 | C16 | H15 | 0.3° | 0.0° |
| C08 | C17 | C04 | N05 | 0.0° | 0.0° |
| C17 | C08 | C09 | N07 | 179.9° | 180.0° |
| C17 | C08 | N07 | C06 | 0.3° | 0.0° |
| C17 | C08 | C09 | H11 | 179.2° | 180.0° |
| C08 | C17 | C16 | H15 | 179.5° | 180.0° |
| C04 | N05 | C06 | N07 | 0.0° | 0.0° |
| N05 | C04 | N03 | H9 | 112.2° | 180.0° |
| C04 | N05 | C06 | H10 | 180.0° | 180.0° |
| C09 | C08 | N07 | C06 | 179.8° | 180.0° |
| C08 | N07 | C06 | N05 | 0.2° | 0.1° |
| C08 | N07 | C06 | H10 | 179.8° | 180.0° |
| N07 | C08 | C09 | H11 | 0.9° | 0.0° |
| N05 | C06 | N07 | H10 | 180.0° | 179.9° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 60.1° | 180.0° |
| H4 | C01 | C02 | H8 | 60.1° | 60.0° |
| H5 | C01 | C02 | H7 | 59.9° | 60.0° |
| H5 | C01 | C02 | H8 | 179.8° | 60.0° |
| H6 | C01 | C02 | H7 | 179.9° | 60.0° |
| H6 | C01 | C02 | H8 | 59.9° | 180.0° |
| H7 | C02 | N03 | H9 | 178.4° | 120.0° |
| H8 | C02 | N03 | H9 | 58.2° | 120.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
