873
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | N03 | sing | 1.47Å | 1.48Å | |
| C01 | C21 | sing | 1.53Å | 1.53Å | |
| N03 | C04 | sing | 1.47Å | 1.48Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| O19 | C06 | sing | 1.43Å | 1.43Å | |
| C04 | C20 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C20 | O22 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C12 | C17 | sing | 1.47Å | 1.43Å | |
| C12 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.18Å | |
| C17 | N08 | sing | 1.35Å | 1.37Å | |
| C11 | N10 | sing | 1.36Å | 1.39Å | |
| N08 | C09 | sing | 1.36Å | 1.38Å | |
| N08 | C07 | sing | 1.46Å | 1.48Å | |
| N10 | C09 | doub | 1.30Å | 1.28Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| O19 | H9 | sing | 0.97Å | 0.95Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| N03 | H13 | sing | 1.01Å | 1.00Å | |
| C02 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| O22 | H18 | sing | 0.97Å | 0.95Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C01 | H21 | sing | 1.09Å | 1.10Å | |
| C01 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 111.3° | 109.5° |
| C02 | C01 | C21 | 109.6° | 109.3° |
| C01 | C02 | H15 | 109.0° | 109.4° |
| C01 | C02 | H16 | 109.0° | 109.5° |
| C02 | C01 | H21 | 109.4° | 109.5° |
| C02 | C01 | H22 | 109.4° | 109.5° |
| C02 | N03 | C04 | 111.5° | 111.2° |
| C02 | N03 | H13 | 108.9° | 111.0° |
| N03 | C02 | H15 | 109.0° | 109.5° |
| N03 | C02 | H16 | 109.0° | 109.5° |
| C01 | C21 | C20 | 109.7° | 109.2° |
| C01 | C21 | H19 | 109.4° | 109.5° |
| C01 | C21 | H20 | 109.4° | 109.6° |
| C21 | C01 | H21 | 109.5° | 109.5° |
| C21 | C01 | H22 | 109.4° | 109.5° |
| N03 | C04 | C20 | 110.9° | 109.6° |
| N03 | C04 | C05 | 111.1° | 109.5° |
| N03 | C04 | H12 | 108.7° | 109.5° |
| C04 | N03 | H13 | 109.0° | 111.0° |
| C21 | C20 | C04 | 110.4° | 109.3° |
| C21 | C20 | O22 | 109.4° | 109.5° |
| C21 | C20 | H17 | 108.7° | 109.5° |
| C20 | C21 | H19 | 109.4° | 109.5° |
| C20 | C21 | H20 | 109.4° | 109.5° |
| O19 | C06 | C05 | 109.5° | 109.5° |
| O19 | C06 | C07 | 109.5° | 109.5° |
| O19 | C06 | H8 | 110.4° | 109.5° |
| C06 | O19 | H9 | 109.5° | 113.9° |
| C20 | C04 | C05 | 109.9° | 109.4° |
| C04 | C20 | O22 | 109.8° | 109.5° |
| C20 | C04 | H12 | 107.9° | 109.5° |
| C04 | C20 | H17 | 108.6° | 109.6° |
| C04 | C05 | C06 | 114.1° | 109.5° |
| C04 | C05 | H10 | 108.3° | 109.5° |
| C04 | C05 | H11 | 108.3° | 109.5° |
| C05 | C04 | H12 | 108.3° | 109.4° |
| O22 | C20 | H17 | 109.9° | 109.5° |
| C20 | O22 | H18 | 109.5° | 114.0° |
| C13 | C14 | C15 | 119.9° | 120.6° |
| C14 | C13 | C12 | 119.8° | 119.5° |
| C14 | C13 | H1 | 120.1° | 120.2° |
| C13 | C14 | H2 | 120.0° | 119.7° |
| C14 | C15 | C16 | 120.1° | 120.8° |
| C15 | C14 | H2 | 120.0° | 119.7° |
| C14 | C15 | H3 | 119.9° | 119.6° |
| C13 | C12 | C17 | 119.2° | 121.9° |
| C13 | C12 | C11 | 120.5° | 120.1° |
| C12 | C13 | H1 | 120.1° | 120.3° |
| C15 | C16 | C11 | 119.9° | 119.7° |
| C16 | C15 | H3 | 119.9° | 119.6° |
| C15 | C16 | H4 | 120.0° | 120.2° |
| C05 | C06 | C07 | 109.9° | 109.5° |
| C05 | C06 | H8 | 108.7° | 109.4° |
| C06 | C05 | H10 | 108.3° | 109.5° |
| C06 | C05 | H11 | 108.3° | 109.4° |
| C06 | C07 | N08 | 111.4° | 109.5° |
| C06 | C07 | H6 | 109.0° | 109.5° |
| C06 | C07 | H7 | 109.0° | 109.4° |
| C07 | C06 | H8 | 108.8° | 109.5° |
| C17 | C12 | C11 | 120.3° | 118.0° |
| C12 | C17 | O18 | 121.3° | 121.3° |
| C12 | C17 | N08 | 116.7° | 117.5° |
| C12 | C11 | C16 | 119.8° | 119.3° |
| C12 | C11 | N10 | 119.5° | 119.0° |
| C16 | C11 | N10 | 120.8° | 121.6° |
| C11 | C16 | H4 | 120.1° | 120.1° |
| O18 | C17 | N08 | 122.0° | 121.3° |
| C17 | N08 | C09 | 119.5° | 120.5° |
| C17 | N08 | C07 | 119.3° | 119.8° |
| C11 | N10 | C09 | 118.3° | 121.6° |
| C09 | N08 | C07 | 121.1° | 119.7° |
| N08 | C09 | N10 | 125.8° | 123.4° |
| N08 | C09 | H5 | 117.1° | 118.3° |
| N08 | C07 | H6 | 109.0° | 109.5° |
| N08 | C07 | H7 | 109.0° | 109.5° |
| N10 | C09 | H5 | 117.1° | 118.3° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.4° |
| H15 | C02 | H16 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C01 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H15 | 120.3° | 120.0° |
| C01 | C02 | N03 | H16 | 120.3° | 120.1° |
| C02 | C01 | C21 | H21 | 120.0° | 120.0° |
| C02 | C01 | C21 | H22 | 120.0° | 119.9° |
| C01 | C02 | N03 | C04 | 30.0° | 61.7° |
| C02 | C01 | C21 | C20 | 66.1° | 57.6° |
| C01 | C02 | N03 | H13 | 90.3° | 62.4° |
| C01 | C02 | H15 | H16 | 119.2° | 119.9° |
| C02 | C01 | C21 | H19 | 173.9° | 177.5° |
| C02 | C01 | C21 | H20 | 54.0° | 62.3° |
| C02 | C01 | H21 | H22 | 119.9° | 120.1° |
| N03 | C02 | C01 | C21 | 34.3° | 59.1° |
| C02 | N03 | C04 | H13 | 120.3° | 124.1° |
| C02 | N03 | C04 | C20 | 67.6° | 61.8° |
| C02 | N03 | C04 | C05 | 169.9° | 178.2° |
| C02 | N03 | C04 | H12 | 50.9° | 58.3° |
| N03 | C02 | H15 | H16 | 119.1° | 120.0° |
| N03 | C02 | C01 | H21 | 85.8° | 179.2° |
| N03 | C02 | C01 | H22 | 154.3° | 60.8° |
| C01 | C21 | C20 | H19 | 120.0° | 119.9° |
| C01 | C21 | C20 | H20 | 120.0° | 120.0° |
| C01 | C21 | C20 | C04 | 29.7° | 57.6° |
| C01 | C21 | C20 | O22 | 150.7° | 62.3° |
| C21 | C01 | C02 | H15 | 86.0° | 60.9° |
| C21 | C01 | C02 | H16 | 154.5° | 179.2° |
| C01 | C21 | C20 | H17 | 89.3° | 177.6° |
| C01 | C21 | H19 | H20 | 119.9° | 120.2° |
| C21 | C01 | H21 | H22 | 119.9° | 120.1° |
| N03 | C04 | C20 | C21 | 33.8° | 59.2° |
| N03 | C04 | C20 | C05 | 123.2° | 120.0° |
| N03 | C04 | C20 | H12 | 118.9° | 120.1° |
| N03 | C04 | C05 | H12 | 119.3° | 120.0° |
| N03 | C04 | C20 | O22 | 86.9° | 60.7° |
| N03 | C04 | C05 | C06 | 13.2° | 64.9° |
| N03 | C04 | C05 | H10 | 107.4° | 55.1° |
| N03 | C04 | C05 | H11 | 133.9° | 175.1° |
| C04 | N03 | C02 | H15 | 150.3° | 58.3° |
| C04 | N03 | C02 | H16 | 90.3° | 178.2° |
| N03 | C04 | C20 | H17 | 152.9° | 179.2° |
| C21 | C20 | C04 | O22 | 120.7° | 119.9° |
| C21 | C20 | C04 | H17 | 119.1° | 120.0° |
| C21 | C20 | C04 | C05 | 157.0° | 179.2° |
| C21 | C20 | O22 | H17 | 119.3° | 120.1° |
| C21 | C20 | C04 | H12 | 85.1° | 60.9° |
| C21 | C20 | O22 | H18 | 180.0° | 60.2° |
| C20 | C21 | H19 | H20 | 119.9° | 120.1° |
| C20 | C21 | C01 | H21 | 54.0° | 177.6° |
| C20 | C21 | C01 | H22 | 173.9° | 62.3° |
| O19 | C06 | C05 | C04 | 45.7° | 65.0° |
| O19 | C06 | C05 | C07 | 120.3° | 120.0° |
| O19 | C06 | C05 | H8 | 120.6° | 120.0° |
| O19 | C06 | C07 | H8 | 120.7° | 120.0° |
| O19 | C06 | C07 | N08 | 36.9° | 60.0° |
| O19 | C06 | C07 | H6 | 83.4° | 180.0° |
| O19 | C06 | C07 | H7 | 157.2° | 60.0° |
| O19 | C06 | C05 | H10 | 75.0° | 175.0° |
| O19 | C06 | C05 | H11 | 166.3° | 55.1° |
| C20 | C04 | C05 | H12 | 117.7° | 120.0° |
| C04 | C20 | O22 | H17 | 119.4° | 120.2° |
| C20 | C04 | C05 | C06 | 109.8° | 175.0° |
| C20 | C04 | C05 | H10 | 129.5° | 65.0° |
| C20 | C04 | C05 | H11 | 10.8° | 55.0° |
| C20 | C04 | N03 | H13 | 52.7° | 62.4° |
| C04 | C20 | O22 | H18 | 58.7° | 180.0° |
| C04 | C20 | C21 | H19 | 149.8° | 177.5° |
| C04 | C20 | C21 | H20 | 90.3° | 62.4° |
| C05 | C04 | C20 | O22 | 36.3° | 59.3° |
| C04 | C05 | C06 | H10 | 120.7° | 120.0° |
| C04 | C05 | C06 | H11 | 120.7° | 120.1° |
| C04 | C05 | C06 | C07 | 166.0° | 175.0° |
| C04 | C05 | C06 | H8 | 75.0° | 55.0° |
| C04 | C05 | H10 | H11 | 117.9° | 120.1° |
| C05 | C04 | N03 | H13 | 69.8° | 57.7° |
| C05 | C04 | C20 | H17 | 83.8° | 60.8° |
| O22 | C20 | C04 | H12 | 154.2° | 179.2° |
| O22 | C20 | C21 | H19 | 89.3° | 57.6° |
| O22 | C20 | C21 | H20 | 30.7° | 177.7° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.3° |
| C14 | C13 | C12 | C17 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H3 | 179.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 1.3° | 0.6° |
| C15 | C14 | C13 | H1 | 179.7° | 180.0° |
| C14 | C15 | C16 | H4 | 178.7° | 180.0° |
| C13 | C12 | C17 | C11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C13 | C12 | C17 | O18 | 0.3° | 0.0° |
| C13 | C12 | C17 | N08 | 179.3° | 180.0° |
| C13 | C12 | C11 | N10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H2 | 179.8° | 180.0° |
| C15 | C16 | C11 | C12 | 0.8° | 0.6° |
| C15 | C16 | C11 | H4 | 180.0° | 179.3° |
| C15 | C16 | C11 | N10 | 179.3° | 179.7° |
| C16 | C15 | C14 | H2 | 179.0° | 179.7° |
| C05 | C06 | C07 | H8 | 119.0° | 120.0° |
| C05 | C06 | C07 | N08 | 157.3° | 180.0° |
| C05 | C06 | C07 | H6 | 37.0° | 60.0° |
| C05 | C06 | C07 | H7 | 82.4° | 60.0° |
| C05 | C06 | O19 | H9 | 180.0° | 60.0° |
| C06 | C05 | H10 | H11 | 117.9° | 119.9° |
| C06 | C05 | C04 | H12 | 132.5° | 55.0° |
| C06 | C07 | N08 | C17 | 100.6° | 90.0° |
| C06 | C07 | N08 | C09 | 81.3° | 90.0° |
| C06 | C07 | N08 | H6 | 120.3° | 120.0° |
| C06 | C07 | N08 | H7 | 120.3° | 119.9° |
| C06 | C07 | H6 | H7 | 119.1° | 119.9° |
| C07 | C06 | O19 | H9 | 59.4° | 60.0° |
| C07 | C06 | C05 | H10 | 45.4° | 55.0° |
| C07 | C06 | C05 | H11 | 73.3° | 65.0° |
| C17 | C12 | C11 | C16 | 180.0° | 179.7° |
| C12 | C17 | O18 | N08 | 179.0° | 180.0° |
| C17 | C12 | C11 | N10 | 0.1° | 0.0° |
| C12 | C17 | N08 | C09 | 1.1° | 0.0° |
| C12 | C17 | N08 | C07 | 179.2° | 180.0° |
| C17 | C12 | C13 | H1 | 0.2° | 0.0° |
| C12 | C11 | C16 | N10 | 179.8° | 179.7° |
| C11 | C12 | C17 | O18 | 179.8° | 180.0° |
| C11 | C12 | C17 | N08 | 0.7° | 0.0° |
| C12 | C11 | N10 | C09 | 0.0° | 0.0° |
| C11 | C12 | C13 | H1 | 179.8° | 180.0° |
| C12 | C11 | C16 | H4 | 179.2° | 180.0° |
| C16 | C11 | N10 | C09 | 179.8° | 179.7° |
| C11 | C16 | C15 | H3 | 178.7° | 179.7° |
| O18 | C17 | N08 | C09 | 179.8° | 180.0° |
| O18 | C17 | N08 | C07 | 1.7° | 0.0° |
| C17 | N08 | C09 | C07 | 178.1° | 180.0° |
| C17 | N08 | C09 | N10 | 1.1° | 0.0° |
| C17 | N08 | C09 | H5 | 178.9° | 180.0° |
| C17 | N08 | C07 | H6 | 19.6° | 150.0° |
| C17 | N08 | C07 | H7 | 139.1° | 30.0° |
| C11 | N10 | C09 | N08 | 0.4° | 0.0° |
| N10 | C11 | C16 | H4 | 0.6° | 0.4° |
| C11 | N10 | C09 | H5 | 179.6° | 180.0° |
| N08 | C09 | N10 | H5 | 180.0° | 180.0° |
| C09 | N08 | C07 | H6 | 158.4° | 30.0° |
| C09 | N08 | C07 | H7 | 39.0° | 150.0° |
| C07 | N08 | C09 | N10 | 179.1° | 180.0° |
| C07 | N08 | C09 | H5 | 0.9° | 0.0° |
| N08 | C07 | H6 | H7 | 119.1° | 120.0° |
| N08 | C07 | C06 | H8 | 83.8° | 60.1° |
| H1 | C13 | C14 | H2 | 0.2° | 0.0° |
| H2 | C14 | C15 | H3 | 1.0° | 0.0° |
| H3 | C15 | C16 | H4 | 1.3° | 0.3° |
| H6 | C07 | C06 | H8 | 155.9° | 60.0° |
| H7 | C07 | C06 | H8 | 36.5° | 180.0° |
| H8 | C06 | O19 | H9 | 60.3° | 180.0° |
| H8 | C06 | C05 | H10 | 164.4° | 65.0° |
| H8 | C06 | C05 | H11 | 45.7° | 175.0° |
| H10 | C05 | C04 | H12 | 11.8° | 175.0° |
| H11 | C05 | C04 | H12 | 106.9° | 65.0° |
| H12 | C04 | N03 | H13 | 171.2° | 177.6° |
| H12 | C04 | C20 | H17 | 34.1° | 59.1° |
| H13 | N03 | C02 | H15 | 30.0° | 177.6° |
| H13 | N03 | C02 | H16 | 149.4° | 57.7° |
| H15 | C02 | C01 | H21 | 153.9° | 59.1° |
| H15 | C02 | C01 | H22 | 34.0° | 179.2° |
| H16 | C02 | C01 | H21 | 34.5° | 60.8° |
| H16 | C02 | C01 | H22 | 85.5° | 59.3° |
| H17 | C20 | O22 | H18 | 60.7° | 59.8° |
| H17 | C20 | C21 | H19 | 30.7° | 62.5° |
| H17 | C20 | C21 | H20 | 150.6° | 57.6° |
| H19 | C21 | C01 | H21 | 66.1° | 62.5° |
| H19 | C21 | C01 | H22 | 53.9° | 57.6° |
| H20 | C21 | C01 | H21 | 174.0° | 57.7° |
| H20 | C21 | C01 | H22 | 66.1° | 177.8° |
