A1EE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.47Å | 1.59Å | |
| C10 | N12 | sing | 1.35Å | 1.42Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
| C20 | N22 | sing | 1.40Å | 1.50Å | |
| C23 | C24 | sing | 1.54Å | 1.55Å | |
| C23 | N22 | sing | 1.47Å | 1.52Å | |
| C02 | N03 | sing | 1.35Å | 1.46Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C04 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.45Å | Aromatic |
| C04 | N03 | sing | 1.39Å | 1.52Å | |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C24 | C25 | sing | 1.55Å | 1.51Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C26 | N22 | sing | 1.34Å | 1.41Å | |
| C26 | O27 | doub | 1.21Å | 1.26Å | |
| C02 | C16 | sing | 1.48Å | 1.73Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C08 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| N12 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | N12 | 127.0° | 120.0° |
| C09 | C10 | O11 | 118.7° | 120.0° |
| C10 | C09 | C04 | 125.0° | 120.2° |
| C10 | C09 | C08 | 118.4° | 120.2° |
| N12 | C10 | O11 | 114.3° | 120.0° |
| C10 | N12 | C13 | 129.0° | 120.0° |
| C10 | N12 | H21 | 115.5° | 120.0° |
| C14 | C13 | C15 | 58.7° | 60.0° |
| C14 | C13 | N12 | 120.8° | 117.5° |
| C13 | C14 | C15 | 59.5° | 60.0° |
| C14 | C13 | H1 | 114.0° | 117.5° |
| C13 | C14 | H2 | 120.1° | 117.5° |
| C13 | C14 | H3 | 120.1° | 117.5° |
| C15 | C13 | N12 | 121.8° | 117.4° |
| C13 | C15 | C14 | 61.7° | 60.0° |
| C15 | C13 | H1 | 114.6° | 117.6° |
| C13 | C15 | H4 | 119.7° | 117.5° |
| C13 | C15 | H5 | 119.7° | 117.4° |
| N12 | C13 | H1 | 115.2° | 115.6° |
| C13 | N12 | H21 | 115.5° | 120.0° |
| C15 | C14 | H2 | 120.1° | 117.6° |
| C15 | C14 | H3 | 120.1° | 117.5° |
| C14 | C15 | H4 | 119.7° | 117.5° |
| C14 | C15 | H5 | 119.7° | 117.5° |
| C17 | C16 | C21 | 114.8° | 119.8° |
| C16 | C17 | C18 | 121.6° | 120.0° |
| C17 | C16 | C02 | 120.6° | 120.1° |
| C16 | C17 | H6 | 119.2° | 120.0° |
| C16 | C21 | C20 | 126.2° | 119.8° |
| C21 | C16 | C02 | 124.7° | 120.1° |
| C16 | C21 | H15 | 116.9° | 120.1° |
| C17 | C18 | C19 | 122.0° | 120.2° |
| C18 | C17 | H6 | 119.2° | 120.0° |
| C17 | C18 | H7 | 119.0° | 119.9° |
| C18 | C19 | C20 | 120.5° | 120.2° |
| C19 | C18 | H7 | 119.0° | 119.9° |
| C18 | C19 | H8 | 119.7° | 119.9° |
| C19 | C20 | C21 | 114.9° | 120.0° |
| C19 | C20 | N22 | 120.5° | 120.0° |
| C20 | C19 | H8 | 119.8° | 119.9° |
| C21 | C20 | N22 | 124.6° | 120.0° |
| C20 | C21 | H15 | 116.9° | 120.1° |
| C20 | N22 | C23 | 127.4° | 124.3° |
| C20 | N22 | C26 | 130.1° | 124.4° |
| C24 | C23 | N22 | 108.7° | 105.5° |
| C23 | C24 | C25 | 103.0° | 101.8° |
| C24 | C23 | H9 | 109.7° | 110.3° |
| C24 | C23 | H10 | 109.7° | 110.3° |
| C23 | C24 | H16 | 111.1° | 111.0° |
| C23 | C24 | H17 | 111.0° | 111.0° |
| C23 | N22 | C26 | 102.5° | 111.3° |
| N22 | C23 | H9 | 109.7° | 110.2° |
| N22 | C23 | H10 | 109.6° | 110.2° |
| N03 | C02 | O01 | 115.2° | 120.0° |
| C02 | N03 | C04 | 133.3° | 120.0° |
| N03 | C02 | C16 | 130.6° | 120.0° |
| C02 | N03 | H20 | 113.4° | 120.0° |
| O01 | C02 | C16 | 114.2° | 120.0° |
| C05 | C04 | C09 | 116.6° | 119.7° |
| C05 | C04 | N03 | 120.1° | 120.2° |
| C04 | C05 | C06 | 125.2° | 120.1° |
| C04 | C05 | H11 | 117.4° | 119.9° |
| C09 | C04 | N03 | 123.3° | 120.1° |
| C04 | C09 | C08 | 116.5° | 119.6° |
| C04 | N03 | H20 | 113.3° | 120.0° |
| C05 | C06 | C07 | 118.7° | 120.4° |
| C06 | C05 | H11 | 117.4° | 120.0° |
| C05 | C06 | H12 | 120.6° | 119.8° |
| C06 | C07 | C08 | 118.0° | 120.4° |
| C07 | C06 | H12 | 120.6° | 119.8° |
| C06 | C07 | H13 | 121.0° | 119.8° |
| C07 | C08 | C09 | 124.9° | 120.0° |
| C08 | C07 | H13 | 121.0° | 119.8° |
| C07 | C08 | H14 | 117.5° | 120.0° |
| C09 | C08 | H14 | 117.5° | 120.0° |
| C24 | C25 | C26 | 102.9° | 104.2° |
| C25 | C24 | H16 | 111.1° | 111.0° |
| C25 | C24 | H17 | 111.1° | 111.0° |
| C24 | C25 | H18 | 111.1° | 110.5° |
| C24 | C25 | H19 | 111.1° | 110.5° |
| C25 | C26 | N22 | 115.4° | 110.1° |
| C25 | C26 | O27 | 117.6° | 124.9° |
| C26 | C25 | H18 | 111.1° | 110.5° |
| C26 | C25 | H19 | 111.1° | 110.5° |
| N22 | C26 | O27 | 127.0° | 125.0° |
| H2 | C14 | H3 | 109.5° | 115.5° |
| H4 | C15 | H5 | 109.5° | 115.6° |
| H9 | C23 | H10 | 109.5° | 110.3° |
| H16 | C24 | H17 | 109.5° | 110.9° |
| H18 | C25 | H19 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | N12 | O11 | 179.9° | 179.8° |
| C09 | C10 | N12 | C13 | 179.9° | 179.9° |
| C10 | C09 | C04 | C05 | 179.9° | 179.9° |
| C10 | C09 | C04 | C08 | 179.9° | 179.9° |
| C10 | C09 | C04 | N03 | 0.0° | 0.1° |
| C10 | C09 | C08 | C07 | 180.0° | 180.0° |
| C10 | C09 | C08 | H14 | 0.1° | 0.2° |
| C09 | C10 | N12 | H21 | 0.1° | 0.0° |
| C10 | N12 | C13 | C14 | 105.5° | 155.0° |
| C10 | N12 | C13 | C15 | 35.4° | 136.4° |
| C10 | N12 | C13 | H21 | 180.0° | 180.0° |
| N12 | C10 | C09 | C04 | 0.1° | 174.6° |
| N12 | C10 | C09 | C08 | 179.9° | 5.5° |
| C10 | N12 | C13 | H1 | 111.0° | 9.3° |
| O11 | C10 | N12 | C13 | 0.0° | 0.2° |
| O11 | C10 | C09 | C04 | 180.0° | 5.5° |
| O11 | C10 | C09 | C08 | 0.1° | 174.3° |
| O11 | C10 | N12 | H21 | 180.0° | 179.8° |
| C14 | C13 | C15 | N12 | 109.2° | 107.5° |
| C14 | C13 | C15 | H1 | 104.2° | 107.5° |
| C14 | C13 | N12 | H1 | 143.6° | 145.7° |
| C13 | C14 | C15 | H2 | 109.3° | 107.5° |
| C13 | C14 | C15 | H3 | 109.3° | 107.5° |
| C13 | C14 | H2 | H3 | 145.0° | 145.6° |
| C14 | C13 | C15 | H4 | 109.9° | 107.5° |
| C14 | C13 | C15 | H5 | 110.0° | 107.5° |
| C14 | C13 | N12 | H21 | 74.6° | 25.0° |
| C15 | C13 | N12 | H1 | 146.4° | 145.7° |
| C13 | C15 | H4 | H5 | 143.8° | 145.6° |
| C15 | C13 | N12 | H21 | 144.6° | 43.6° |
| N12 | C13 | C14 | H2 | 139.9° | 145.0° |
| N12 | C13 | C14 | H3 | 1.5° | 0.0° |
| N12 | C13 | C15 | H4 | 0.7° | 0.0° |
| N12 | C13 | C15 | H5 | 140.8° | 145.0° |
| C15 | C14 | H2 | H3 | 145.0° | 145.7° |
| C14 | C15 | H4 | H5 | 143.8° | 145.7° |
| C17 | C16 | C21 | C02 | 179.8° | 179.6° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C21 | C20 | 0.3° | 0.1° |
| C17 | C16 | C02 | N03 | 24.6° | 0.1° |
| C17 | C16 | C02 | O01 | 155.3° | 180.0° |
| C16 | C17 | C18 | H7 | 179.9° | 179.9° |
| C17 | C16 | C21 | H15 | 179.7° | 180.0° |
| C21 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C16 | C21 | C20 | H15 | 180.0° | 179.9° |
| C16 | C21 | C20 | N22 | 179.9° | 180.0° |
| C21 | C16 | C02 | N03 | 155.6° | 179.7° |
| C21 | C16 | C02 | O01 | 24.5° | 0.4° |
| C21 | C16 | C17 | H6 | 179.8° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | C02 | 179.9° | 179.7° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | N22 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| C19 | C20 | C21 | N22 | 179.9° | 179.9° |
| C19 | C20 | N22 | C23 | 172.4° | 5.5° |
| C19 | C20 | N22 | C26 | 8.0° | 174.4° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | H15 | 179.8° | 179.9° |
| C21 | C20 | N22 | C23 | 7.5° | 174.5° |
| C21 | C20 | N22 | C26 | 172.2° | 5.5° |
| C20 | C21 | C16 | C02 | 180.0° | 179.7° |
| C21 | C20 | C19 | H8 | 179.9° | 180.0° |
| C20 | N22 | C23 | C24 | 163.1° | 163.0° |
| C20 | N22 | C23 | C26 | 179.7° | 180.0° |
| C20 | N22 | C26 | C25 | 180.0° | 179.5° |
| C20 | N22 | C26 | O27 | 0.4° | 0.3° |
| N22 | C20 | C19 | H8 | 0.0° | 0.0° |
| C20 | N22 | C23 | H9 | 43.2° | 78.0° |
| C20 | N22 | C23 | H10 | 77.0° | 43.9° |
| N22 | C20 | C21 | H15 | 0.1° | 0.1° |
| C24 | C23 | N22 | H9 | 119.9° | 119.0° |
| C24 | C23 | N22 | H10 | 119.9° | 119.0° |
| C23 | C24 | C25 | H16 | 119.0° | 118.1° |
| C23 | C24 | C25 | H17 | 118.9° | 118.1° |
| C23 | C24 | C25 | C26 | 25.1° | 24.8° |
| C24 | C23 | N22 | C26 | 16.6° | 17.0° |
| C24 | C23 | H9 | H10 | 120.4° | 122.0° |
| C23 | C24 | H16 | H17 | 123.0° | 123.8° |
| C23 | C24 | C25 | H18 | 93.9° | 143.5° |
| C23 | C24 | C25 | H19 | 144.0° | 93.9° |
| N22 | C23 | C24 | C25 | 26.9° | 25.4° |
| C23 | N22 | C26 | C25 | 0.3° | 0.4° |
| C23 | N22 | C26 | O27 | 179.9° | 179.7° |
| N22 | C23 | H9 | H10 | 120.3° | 121.9° |
| N22 | C23 | C24 | H16 | 145.9° | 92.7° |
| N22 | C23 | C24 | H17 | 92.1° | 143.5° |
| N03 | C02 | O01 | C16 | 179.9° | 179.9° |
| C02 | N03 | C04 | C05 | 43.9° | 35.3° |
| C02 | N03 | C04 | C09 | 136.2° | 144.5° |
| C02 | N03 | C04 | H20 | 180.0° | 180.0° |
| O01 | C02 | N03 | C04 | 0.4° | 4.4° |
| O01 | C02 | N03 | H20 | 179.6° | 175.6° |
| C05 | C04 | C09 | N03 | 179.9° | 179.8° |
| C04 | C05 | C06 | H11 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C09 | C08 | 0.0° | 0.1° |
| C04 | C05 | C06 | H12 | 180.0° | 180.0° |
| C05 | C04 | N03 | H20 | 136.1° | 144.8° |
| C09 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C09 | C08 | C07 | 0.1° | 0.1° |
| C09 | C04 | C05 | H11 | 180.0° | 179.9° |
| C04 | C09 | C08 | H14 | 179.9° | 180.0° |
| C09 | C04 | N03 | H20 | 43.8° | 35.4° |
| N03 | C04 | C05 | C06 | 179.9° | 179.8° |
| N03 | C04 | C09 | C08 | 179.9° | 179.7° |
| C04 | N03 | C02 | C16 | 179.7° | 175.5° |
| N03 | C04 | C05 | H11 | 0.1° | 0.3° |
| C05 | C06 | C07 | H12 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H13 | 180.0° | 180.0° |
| C06 | C07 | C08 | H13 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.1° |
| C07 | C06 | C05 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | H14 | 180.0° | 179.9° |
| C07 | C08 | C09 | H14 | 180.0° | 179.8° |
| C08 | C07 | C06 | H12 | 180.0° | 179.9° |
| C09 | C08 | C07 | H13 | 180.0° | 180.0° |
| C24 | C25 | C26 | H18 | 118.9° | 118.8° |
| C24 | C25 | C26 | H19 | 119.0° | 118.7° |
| C24 | C25 | C26 | N22 | 17.0° | 16.2° |
| C24 | C25 | C26 | O27 | 163.3° | 163.7° |
| C25 | C24 | C23 | H9 | 146.8° | 93.6° |
| C25 | C24 | C23 | H10 | 93.0° | 144.4° |
| C25 | C24 | H16 | H17 | 123.0° | 123.8° |
| C24 | C25 | H18 | H19 | 123.1° | 122.6° |
| C25 | C26 | N22 | O27 | 179.6° | 179.9° |
| C26 | C25 | C24 | H16 | 144.0° | 93.3° |
| C26 | C25 | C24 | H17 | 93.9° | 142.9° |
| C26 | C25 | H18 | H19 | 123.0° | 122.5° |
| C26 | N22 | C23 | H9 | 136.5° | 102.0° |
| C26 | N22 | C23 | H10 | 103.3° | 136.0° |
| N22 | C26 | C25 | H18 | 101.9° | 135.0° |
| N22 | C26 | C25 | H19 | 136.0° | 102.5° |
| O27 | C26 | C25 | H18 | 77.7° | 44.9° |
| O27 | C26 | C25 | H19 | 44.4° | 77.6° |
| C02 | C16 | C17 | H6 | 0.1° | 0.4° |
| C02 | C16 | C21 | H15 | 0.0° | 0.4° |
| C16 | C02 | N03 | H20 | 0.3° | 4.4° |
| H1 | C13 | C14 | H2 | 4.1° | 0.0° |
| H1 | C13 | C14 | H3 | 145.4° | 145.0° |
| H1 | C13 | C15 | H4 | 145.9° | 145.0° |
| H1 | C13 | C15 | H5 | 5.8° | 0.0° |
| H1 | C13 | N12 | H21 | 69.0° | 170.7° |
| H2 | C14 | C15 | H4 | 140.8° | 145.0° |
| H2 | C14 | C15 | H5 | 0.6° | 0.1° |
| H3 | C14 | C15 | H4 | 0.6° | 0.0° |
| H3 | C14 | C15 | H5 | 140.8° | 145.1° |
| H6 | C17 | C18 | H7 | 0.1° | 0.0° |
| H7 | C18 | C19 | H8 | 0.0° | 0.0° |
| H9 | C23 | C24 | H16 | 94.3° | 148.3° |
| H9 | C23 | C24 | H17 | 27.8° | 24.5° |
| H10 | C23 | C24 | H16 | 26.0° | 26.3° |
| H10 | C23 | C24 | H17 | 148.0° | 97.5° |
| H11 | C05 | C06 | H12 | 0.0° | 0.1° |
| H12 | C06 | C07 | H13 | 0.1° | 0.0° |
| H13 | C07 | C08 | H14 | 0.0° | 0.1° |
| H16 | C24 | C25 | H18 | 25.1° | 25.4° |
| H16 | C24 | C25 | H19 | 97.0° | 148.0° |
| H17 | C24 | C25 | H18 | 147.2° | 98.3° |
| H17 | C24 | C25 | H19 | 25.1° | 24.2° |
