AGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | N21 | sing | 1.42Å | 1.37Å | |
| N21 | C19 | sing | 1.35Å | 1.43Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | C18 | sing | 1.48Å | 1.53Å | |
| C23 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | N10 | sing | 1.46Å | 1.48Å | |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | O13 | sing | 1.43Å | 1.42Å | |
| N10 | C02 | sing | 1.35Å | 1.45Å | |
| N10 | C14 | sing | 1.47Å | 1.50Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.51Å | 1.57Å | |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.56Å | |
| C04 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| O22 | H18 | sing | 0.97Å | 0.95Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | N21 | C19 | 119.5° | 120.0° |
| O22 | N21 | H17 | 120.2° | 120.0° |
| N21 | O22 | H18 | 109.5° | 114.0° |
| N21 | C19 | O20 | 119.5° | 120.0° |
| N21 | C19 | C18 | 119.2° | 120.0° |
| C19 | N21 | H17 | 120.3° | 120.0° |
| O20 | C19 | C18 | 121.3° | 120.0° |
| C19 | C18 | C23 | 121.9° | 120.2° |
| C19 | C18 | C17 | 122.1° | 120.1° |
| C18 | C23 | C24 | 122.3° | 119.9° |
| C23 | C18 | C17 | 116.0° | 119.7° |
| C18 | C23 | H19 | 118.8° | 120.0° |
| C23 | C24 | C15 | 122.3° | 120.1° |
| C24 | C23 | H19 | 118.9° | 120.1° |
| C23 | C24 | H20 | 118.9° | 119.9° |
| C18 | C17 | C16 | 121.7° | 119.8° |
| C18 | C17 | H16 | 119.2° | 120.0° |
| C24 | C15 | C16 | 115.9° | 120.3° |
| C24 | C15 | C14 | 120.6° | 119.8° |
| C15 | C24 | H20 | 118.9° | 119.9° |
| C12 | C11 | N10 | 113.3° | 109.5° |
| C11 | C12 | O13 | 107.7° | 109.5° |
| C12 | C11 | H8 | 108.5° | 109.4° |
| C12 | C11 | H9 | 108.5° | 109.5° |
| C11 | C12 | H10 | 109.9° | 109.4° |
| C11 | C12 | H11 | 109.9° | 109.4° |
| C11 | N10 | C02 | 123.1° | 120.0° |
| C11 | N10 | C14 | 115.9° | 120.0° |
| N10 | C11 | H8 | 108.5° | 109.5° |
| N10 | C11 | H9 | 108.5° | 109.5° |
| O01 | C02 | N10 | 119.0° | 120.0° |
| O01 | C02 | C03 | 118.2° | 120.0° |
| C17 | C16 | C15 | 121.9° | 120.2° |
| C17 | C16 | H15 | 119.0° | 119.9° |
| C16 | C17 | H16 | 119.1° | 120.1° |
| O13 | C12 | H10 | 109.9° | 109.5° |
| O13 | C12 | H11 | 109.9° | 109.5° |
| C12 | O13 | H12 | 109.5° | 114.0° |
| C02 | N10 | C14 | 121.0° | 120.0° |
| N10 | C02 | C03 | 122.8° | 119.9° |
| N10 | C14 | C15 | 115.1° | 109.5° |
| N10 | C14 | H13 | 108.1° | 109.5° |
| N10 | C14 | H14 | 108.1° | 109.5° |
| C16 | C15 | C14 | 123.5° | 119.8° |
| C15 | C16 | H15 | 119.1° | 120.0° |
| C15 | C14 | H13 | 108.1° | 109.4° |
| C15 | C14 | H14 | 108.1° | 109.4° |
| C02 | C03 | C04 | 119.6° | 109.4° |
| C02 | C03 | H1 | 106.9° | 109.5° |
| C02 | C03 | H2 | 106.9° | 109.4° |
| C06 | C05 | C04 | 122.2° | 120.0° |
| C05 | C06 | C07 | 120.5° | 120.0° |
| C06 | C05 | H3 | 118.9° | 120.0° |
| C05 | C06 | H4 | 119.7° | 120.0° |
| C05 | C04 | C03 | 122.5° | 120.0° |
| C05 | C04 | C09 | 116.0° | 120.0° |
| C04 | C05 | H3 | 118.9° | 120.0° |
| C06 | C07 | C08 | 118.4° | 120.0° |
| C07 | C06 | H4 | 119.8° | 120.0° |
| C06 | C07 | H5 | 120.8° | 120.0° |
| C03 | C04 | C09 | 121.4° | 120.0° |
| C04 | C03 | H1 | 106.9° | 109.5° |
| C04 | C03 | H2 | 106.9° | 109.5° |
| C04 | C09 | C08 | 122.3° | 120.0° |
| C04 | C09 | H7 | 118.8° | 120.0° |
| C07 | C08 | C09 | 120.6° | 120.0° |
| C08 | C07 | H5 | 120.8° | 120.0° |
| C07 | C08 | H6 | 119.7° | 120.0° |
| C09 | C08 | H6 | 119.7° | 120.0° |
| C08 | C09 | H7 | 118.9° | 120.0° |
| H1 | C03 | H2 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | N21 | C19 | H17 | 180.0° | 179.9° |
| O22 | N21 | C19 | O20 | 0.3° | 0.1° |
| O22 | N21 | C19 | C18 | 179.5° | 180.0° |
| N21 | C19 | O20 | C18 | 179.1° | 180.0° |
| N21 | C19 | C18 | C23 | 10.2° | 0.1° |
| N21 | C19 | C18 | C17 | 170.5° | 180.0° |
| C19 | N21 | O22 | H18 | 0.2° | 180.0° |
| O20 | C19 | C18 | C23 | 168.9° | 180.0° |
| O20 | C19 | C18 | C17 | 10.4° | 0.0° |
| O20 | C19 | N21 | H17 | 179.7° | 180.0° |
| C19 | C18 | C23 | C17 | 179.3° | 180.0° |
| C19 | C18 | C23 | C24 | 179.5° | 179.7° |
| C19 | C18 | C17 | C16 | 179.5° | 180.0° |
| C19 | C18 | C17 | H16 | 0.5° | 0.0° |
| C18 | C19 | N21 | H17 | 0.6° | 0.1° |
| C19 | C18 | C23 | H19 | 0.5° | 0.0° |
| C18 | C23 | C24 | H19 | 180.0° | 179.7° |
| C18 | C23 | C24 | C15 | 0.1° | 0.6° |
| C23 | C18 | C17 | C16 | 0.2° | 0.0° |
| C23 | C18 | C17 | H16 | 179.8° | 180.0° |
| C18 | C23 | C24 | H20 | 180.0° | 180.0° |
| C24 | C23 | C18 | C17 | 0.2° | 0.4° |
| C23 | C24 | C15 | H20 | 180.0° | 179.4° |
| C23 | C24 | C15 | C16 | 0.1° | 0.5° |
| C23 | C24 | C15 | C14 | 179.8° | 179.7° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H15 | 179.9° | 180.0° |
| C17 | C18 | C23 | H19 | 179.8° | 180.0° |
| C24 | C15 | C16 | C17 | 0.0° | 0.2° |
| C24 | C15 | C14 | N10 | 6.7° | 90.2° |
| C24 | C15 | C16 | C14 | 179.9° | 179.8° |
| C24 | C15 | C14 | H13 | 127.6° | 149.7° |
| C24 | C15 | C14 | H14 | 114.1° | 29.8° |
| C24 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C24 | C23 | H19 | 180.0° | 179.7° |
| C12 | C11 | N10 | H8 | 120.6° | 119.9° |
| C12 | C11 | N10 | H9 | 120.6° | 120.0° |
| C11 | C12 | O13 | H10 | 119.7° | 120.0° |
| C11 | C12 | O13 | H11 | 119.7° | 120.0° |
| C12 | C11 | N10 | C02 | 110.4° | 90.1° |
| C12 | C11 | N10 | C14 | 70.4° | 90.0° |
| C12 | C11 | H8 | H9 | 118.3° | 120.0° |
| C11 | C12 | H10 | H11 | 120.8° | 119.9° |
| C11 | C12 | O13 | H12 | 180.0° | 179.9° |
| C11 | N10 | C02 | O01 | 0.5° | 180.0° |
| N10 | C11 | C12 | O13 | 52.4° | 65.0° |
| C11 | N10 | C02 | C14 | 179.2° | 180.0° |
| C11 | N10 | C14 | C15 | 89.1° | 90.0° |
| C11 | N10 | C02 | C03 | 179.5° | 0.3° |
| N10 | C11 | H8 | H9 | 118.2° | 120.0° |
| N10 | C11 | C12 | H10 | 67.3° | 175.0° |
| N10 | C11 | C12 | H11 | 172.2° | 55.1° |
| C11 | N10 | C14 | H13 | 31.7° | 30.0° |
| C11 | N10 | C14 | H14 | 150.0° | 150.1° |
| O01 | C02 | N10 | C03 | 180.0° | 179.7° |
| O01 | C02 | N10 | C14 | 179.8° | 0.0° |
| O01 | C02 | C03 | C04 | 9.4° | 0.0° |
| O01 | C02 | C03 | H1 | 112.0° | 120.0° |
| O01 | C02 | C03 | H2 | 130.8° | 120.0° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 179.9° | 180.0° |
| O13 | C12 | C11 | H8 | 68.1° | 55.0° |
| O13 | C12 | C11 | H9 | 173.0° | 175.0° |
| O13 | C12 | H10 | H11 | 120.8° | 120.0° |
| C02 | N10 | C14 | C15 | 90.2° | 90.0° |
| N10 | C02 | C03 | C04 | 170.6° | 179.7° |
| N10 | C02 | C03 | H1 | 67.9° | 59.7° |
| N10 | C02 | C03 | H2 | 49.2° | 60.3° |
| C02 | N10 | C11 | H8 | 10.2° | 150.0° |
| C02 | N10 | C11 | H9 | 129.0° | 30.0° |
| C02 | N10 | C14 | H13 | 149.0° | 150.0° |
| C02 | N10 | C14 | H14 | 30.7° | 30.0° |
| N10 | C14 | C15 | C16 | 173.2° | 90.0° |
| N10 | C14 | C15 | H13 | 120.8° | 120.0° |
| N10 | C14 | C15 | H14 | 120.8° | 120.0° |
| C14 | N10 | C02 | C03 | 0.2° | 179.7° |
| C14 | N10 | C11 | H8 | 169.0° | 29.9° |
| C14 | N10 | C11 | H9 | 50.2° | 150.0° |
| N10 | C14 | H13 | H14 | 117.4° | 120.0° |
| C16 | C15 | C14 | H13 | 52.3° | 30.1° |
| C16 | C15 | C14 | H14 | 66.0° | 150.1° |
| C15 | C16 | C17 | H16 | 179.9° | 180.0° |
| C16 | C15 | C24 | H20 | 179.9° | 180.0° |
| C15 | C14 | H13 | H14 | 117.5° | 119.9° |
| C14 | C15 | C16 | H15 | 0.1° | 0.0° |
| C14 | C15 | C24 | H20 | 0.2° | 0.2° |
| C02 | C03 | C04 | C05 | 48.0° | 89.7° |
| C02 | C03 | C04 | H1 | 121.4° | 120.0° |
| C02 | C03 | C04 | H2 | 121.4° | 119.9° |
| C02 | C03 | C04 | C09 | 132.6° | 90.0° |
| C02 | C03 | H1 | H2 | 115.4° | 120.0° |
| C06 | C05 | C04 | H3 | 180.0° | 179.9° |
| C05 | C06 | C07 | H4 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.5° | 0.3° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | C07 | H5 | 179.8° | 180.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.1° |
| C05 | C04 | C03 | C09 | 179.5° | 179.8° |
| C05 | C04 | C09 | C08 | 0.4° | 0.5° |
| C05 | C04 | C03 | H1 | 73.4° | 150.3° |
| C05 | C04 | C03 | H2 | 169.4° | 30.2° |
| C04 | C05 | C06 | H4 | 179.6° | 180.0° |
| C05 | C04 | C09 | H7 | 179.7° | 179.7° |
| C06 | C07 | C08 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.2° |
| C07 | C06 | C05 | H3 | 179.6° | 180.0° |
| C06 | C07 | C08 | H6 | 180.0° | 179.9° |
| C03 | C04 | C09 | C08 | 179.9° | 179.8° |
| C04 | C03 | H1 | H2 | 115.4° | 120.1° |
| C03 | C04 | C05 | H3 | 0.0° | 0.0° |
| C03 | C04 | C09 | H7 | 0.2° | 0.0° |
| C04 | C09 | C08 | C07 | 0.1° | 0.4° |
| C04 | C09 | C08 | H7 | 180.0° | 179.8° |
| C09 | C04 | C03 | H1 | 106.0° | 30.0° |
| C09 | C04 | C03 | H2 | 11.1° | 150.0° |
| C09 | C04 | C05 | H3 | 179.5° | 179.8° |
| C04 | C09 | C08 | H6 | 179.9° | 179.7° |
| C07 | C08 | C09 | H6 | 180.0° | 179.9° |
| C08 | C07 | C06 | H4 | 179.9° | 180.0° |
| C07 | C08 | C09 | H7 | 179.9° | 179.8° |
| C09 | C08 | C07 | H5 | 180.0° | 179.8° |
| H3 | C05 | C06 | H4 | 0.4° | 0.1° |
| H4 | C06 | C07 | H5 | 0.1° | 0.1° |
| H5 | C07 | C08 | H6 | 0.0° | 0.0° |
| H6 | C08 | C09 | H7 | 0.1° | 0.1° |
| H8 | C11 | C12 | H10 | 172.2° | 65.1° |
| H8 | C11 | C12 | H11 | 51.6° | 175.0° |
| H9 | C11 | C12 | H10 | 53.3° | 55.0° |
| H9 | C11 | C12 | H11 | 67.3° | 65.0° |
| H10 | C12 | O13 | H12 | 60.3° | 60.1° |
| H11 | C12 | O13 | H12 | 60.2° | 59.9° |
| H15 | C16 | C17 | H16 | 0.1° | 0.0° |
| H17 | N21 | O22 | H18 | 179.9° | 0.1° |
| H19 | C23 | C24 | H20 | 0.0° | 0.3° |
