A1IFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C02 | C04 | sing | 1.48Å | 1.54Å | |
| C02 | N03 | sing | 1.35Å | 1.47Å | |
| C29 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | N10 | sing | 1.46Å | 1.47Å | |
| C09 | C08 | sing | 1.51Å | 1.55Å | |
| N10 | C11 | sing | 1.39Å | 1.46Å | |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | N28 | sing | 1.33Å | 1.34Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.35Å | Aromatic |
| N28 | C18 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C17 | sing | 1.40Å | 1.51Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | C24 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | doub | 1.32Å | 1.43Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C18 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.46Å | |
| C14 | S15 | sing | 1.76Å | 1.67Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.54Å | |
| C16 | S15 | sing | 1.76Å | 1.68Å | Aromatic |
| C27 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.31Å | Aromatic |
| N19 | C20 | sing | 1.39Å | 1.47Å | |
| C20 | N21 | sing | 1.36Å | 1.34Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| N03 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C04 | 120.8° | 120.0° |
| O01 | C02 | N03 | 119.9° | 120.0° |
| C04 | C02 | N03 | 119.3° | 120.0° |
| C02 | C04 | C29 | 119.6° | 120.2° |
| C02 | C04 | C05 | 120.5° | 120.1° |
| C02 | N03 | H15 | 120.0° | 119.9° |
| C02 | N03 | H16 | 120.0° | 120.0° |
| C04 | C29 | C08 | 120.4° | 119.9° |
| C29 | C04 | C05 | 119.9° | 119.7° |
| C04 | C29 | H14 | 119.8° | 120.1° |
| C29 | C08 | C09 | 119.4° | 120.0° |
| C29 | C08 | C07 | 119.8° | 120.1° |
| C08 | C29 | H14 | 119.8° | 120.0° |
| C04 | C05 | C06 | 119.8° | 119.9° |
| C04 | C05 | H3 | 120.1° | 120.1° |
| N10 | C09 | C08 | 111.9° | 109.4° |
| C09 | N10 | C11 | 121.7° | 120.0° |
| N10 | C09 | H6 | 108.9° | 109.5° |
| N10 | C09 | H7 | 108.9° | 109.4° |
| C09 | N10 | H17 | 106.3° | 120.0° |
| C09 | C08 | C07 | 120.8° | 119.9° |
| C08 | C09 | H6 | 108.9° | 109.5° |
| C08 | C09 | H7 | 108.9° | 109.5° |
| N10 | C11 | N12 | 118.6° | 118.8° |
| N10 | C11 | N28 | 120.1° | 118.9° |
| C11 | N10 | H17 | 106.3° | 120.0° |
| C08 | C07 | C06 | 119.9° | 120.3° |
| C08 | C07 | H5 | 120.1° | 119.9° |
| C05 | C06 | C07 | 120.2° | 120.1° |
| C06 | C05 | H3 | 120.1° | 120.0° |
| C05 | C06 | H4 | 119.9° | 120.0° |
| C07 | C06 | H4 | 119.9° | 119.9° |
| C06 | C07 | H5 | 120.0° | 119.9° |
| N12 | C11 | N28 | 121.4° | 122.4° |
| C11 | N12 | C13 | 121.9° | 121.1° |
| C11 | N28 | C18 | 120.5° | 120.8° |
| N12 | C13 | C17 | 126.7° | 129.6° |
| N12 | C13 | C14 | 118.0° | 117.8° |
| N28 | C18 | C14 | 119.3° | 119.0° |
| N28 | C18 | N19 | 122.7° | 120.5° |
| C17 | C13 | C14 | 115.3° | 112.6° |
| C13 | C17 | C16 | 108.9° | 115.8° |
| C13 | C17 | H1 | 125.5° | 122.1° |
| C13 | C14 | C18 | 118.9° | 119.0° |
| C13 | C14 | S15 | 106.9° | 109.5° |
| C25 | C26 | C24 | 59.9° | 60.0° |
| C26 | C25 | C24 | 59.9° | 60.0° |
| C26 | C25 | H9 | 120.0° | 117.5° |
| C26 | C25 | H10 | 120.0° | 117.6° |
| C25 | C26 | H11 | 120.0° | 117.5° |
| C25 | C26 | H12 | 120.0° | 117.5° |
| C26 | C24 | C25 | 60.2° | 60.0° |
| C26 | C24 | C23 | 130.9° | 117.5° |
| C26 | C24 | H8 | 109.8° | 117.5° |
| C24 | C26 | H11 | 120.0° | 117.5° |
| C24 | C26 | H12 | 120.0° | 117.5° |
| C17 | C16 | S15 | 108.8° | 110.7° |
| C16 | C17 | H1 | 125.5° | 122.1° |
| C17 | C16 | H2 | 125.6° | 124.6° |
| C25 | C24 | C23 | 128.0° | 117.5° |
| C25 | C24 | H8 | 109.8° | 117.5° |
| C24 | C25 | H9 | 120.0° | 117.5° |
| C24 | C25 | H10 | 120.0° | 117.5° |
| C14 | C18 | N19 | 118.0° | 120.5° |
| C18 | C14 | S15 | 134.2° | 131.5° |
| C18 | N19 | C20 | 123.7° | 120.0° |
| C18 | N19 | H18 | 118.2° | 120.0° |
| C14 | S15 | C16 | 100.1° | 91.5° |
| C24 | C23 | C27 | 126.6° | 125.8° |
| C24 | C23 | N22 | 125.3° | 125.8° |
| C23 | C24 | H8 | 109.7° | 115.6° |
| S15 | C16 | H2 | 125.6° | 124.7° |
| C23 | C27 | C20 | 106.6° | 107.9° |
| C27 | C23 | N22 | 108.1° | 108.4° |
| C23 | C27 | H13 | 126.7° | 126.1° |
| C27 | C20 | N19 | 128.9° | 126.3° |
| C27 | C20 | N21 | 107.5° | 107.5° |
| C20 | C27 | H13 | 126.7° | 126.1° |
| C23 | N22 | N21 | 110.1° | 108.4° |
| N19 | C20 | N21 | 123.5° | 126.2° |
| C20 | N19 | H18 | 118.2° | 120.0° |
| C20 | N21 | N22 | 107.7° | 107.8° |
| C20 | N21 | H19 | 126.2° | 126.1° |
| N22 | N21 | H19 | 126.1° | 126.1° |
| H6 | C09 | H7 | 109.5° | 109.5° |
| H9 | C25 | H10 | 109.5° | 115.5° |
| H11 | C26 | H12 | 109.4° | 115.6° |
| H15 | N03 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C04 | N03 | 179.9° | 179.9° |
| O01 | C02 | C04 | C29 | 93.9° | 0.3° |
| O01 | C02 | C04 | C05 | 86.7° | 180.0° |
| O01 | C02 | N03 | H15 | 0.0° | 180.0° |
| O01 | C02 | N03 | H16 | 180.0° | 0.1° |
| C02 | C04 | C29 | C05 | 179.4° | 179.7° |
| C02 | C04 | C29 | C08 | 179.5° | 179.8° |
| C02 | C04 | C05 | C06 | 179.3° | 180.0° |
| C02 | C04 | C05 | H3 | 0.7° | 0.1° |
| C02 | C04 | C29 | H14 | 0.5° | 0.0° |
| C04 | C02 | N03 | H15 | 179.9° | 0.0° |
| C04 | C02 | N03 | H16 | 0.0° | 180.0° |
| N03 | C02 | C04 | C29 | 86.1° | 179.7° |
| N03 | C02 | C04 | C05 | 93.3° | 0.1° |
| C02 | N03 | H15 | H16 | 180.0° | 180.0° |
| C04 | C29 | C08 | H14 | 180.0° | 179.8° |
| C04 | C29 | C08 | C09 | 179.5° | 179.7° |
| C04 | C29 | C08 | C07 | 0.4° | 0.5° |
| C29 | C04 | C05 | C06 | 0.1° | 0.3° |
| C29 | C04 | C05 | H3 | 179.9° | 179.7° |
| C08 | C29 | C04 | C05 | 0.1° | 0.5° |
| C29 | C08 | C09 | N10 | 159.6° | 89.8° |
| C29 | C08 | C09 | C07 | 179.1° | 179.8° |
| C29 | C08 | C07 | C06 | 0.5° | 0.2° |
| C29 | C08 | C07 | H5 | 179.5° | 179.7° |
| C29 | C08 | C09 | H6 | 80.1° | 30.2° |
| C29 | C08 | C09 | H7 | 39.2° | 150.3° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C05 | C04 | C29 | H14 | 179.9° | 179.7° |
| N10 | C09 | C08 | H6 | 120.4° | 120.0° |
| N10 | C09 | C08 | H7 | 120.3° | 120.0° |
| C09 | N10 | C11 | H17 | 121.7° | 180.0° |
| N10 | C09 | C08 | C07 | 21.4° | 90.0° |
| C09 | N10 | C11 | N12 | 178.0° | 0.1° |
| C09 | N10 | C11 | N28 | 2.4° | 179.7° |
| N10 | C09 | H6 | H7 | 118.9° | 120.0° |
| C08 | C09 | N10 | C11 | 86.6° | 179.9° |
| C09 | C08 | C07 | C06 | 179.5° | 180.0° |
| C09 | C08 | C07 | H5 | 0.4° | 0.1° |
| C08 | C09 | H6 | H7 | 118.9° | 120.1° |
| C09 | C08 | C29 | H14 | 0.5° | 0.1° |
| C08 | C09 | N10 | H17 | 35.1° | 0.0° |
| N10 | C11 | N12 | N28 | 179.6° | 179.7° |
| N10 | C11 | N12 | C13 | 179.9° | 180.0° |
| N10 | C11 | N28 | C18 | 179.5° | 179.7° |
| C11 | N10 | C09 | H6 | 33.7° | 60.0° |
| C11 | N10 | C09 | H7 | 153.0° | 60.0° |
| C08 | C07 | C06 | C05 | 0.3° | 0.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | H4 | 179.7° | 180.0° |
| C07 | C08 | C09 | H6 | 99.0° | 150.0° |
| C07 | C08 | C09 | H7 | 141.7° | 30.0° |
| C07 | C08 | C29 | H14 | 179.6° | 179.7° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | H5 | 179.7° | 180.0° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| N12 | C11 | N28 | C18 | 0.0° | 0.0° |
| C11 | N12 | C13 | C17 | 179.9° | 179.9° |
| C11 | N12 | C13 | C14 | 0.2° | 0.5° |
| N12 | C11 | N10 | H17 | 60.3° | 180.0° |
| N28 | C11 | N12 | C13 | 0.3° | 0.3° |
| C11 | N28 | C18 | C14 | 0.5° | 0.1° |
| C11 | N28 | C18 | N19 | 179.6° | 179.7° |
| N28 | C11 | N10 | H17 | 119.3° | 0.3° |
| N12 | C13 | C17 | C14 | 179.7° | 179.4° |
| N12 | C13 | C17 | C16 | 179.8° | 179.4° |
| N12 | C13 | C14 | C18 | 0.2° | 0.5° |
| N12 | C13 | C14 | S15 | 179.6° | 179.5° |
| N12 | C13 | C17 | H1 | 0.2° | 0.6° |
| N28 | C18 | C14 | C13 | 0.6° | 0.2° |
| N28 | C18 | C14 | N19 | 179.1° | 179.8° |
| N28 | C18 | C14 | S15 | 179.7° | 179.7° |
| N28 | C18 | N19 | C20 | 6.3° | 0.3° |
| N28 | C18 | N19 | H18 | 173.7° | 179.7° |
| C13 | C17 | C16 | H1 | 180.0° | 179.9° |
| C17 | C13 | C14 | C18 | 179.5° | 180.0° |
| C17 | C13 | C14 | S15 | 0.2° | 0.0° |
| C13 | C17 | C16 | S15 | 0.3° | 0.1° |
| C13 | C17 | C16 | H2 | 179.7° | 180.0° |
| C14 | C13 | C17 | C16 | 0.1° | 0.0° |
| C13 | C14 | C18 | S15 | 179.1° | 179.9° |
| C13 | C14 | C18 | N19 | 179.7° | 180.0° |
| C13 | C14 | S15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C17 | H1 | 179.9° | 180.0° |
| C25 | C26 | C24 | H11 | 109.5° | 107.5° |
| C25 | C26 | C24 | H12 | 109.5° | 107.5° |
| C26 | C25 | C24 | H9 | 109.4° | 107.5° |
| C26 | C25 | C24 | H10 | 109.4° | 107.6° |
| C25 | C26 | C24 | C23 | 116.2° | 107.5° |
| C25 | C26 | C24 | H8 | 102.0° | 107.5° |
| C26 | C25 | H9 | H10 | 144.8° | 145.7° |
| C25 | C26 | H11 | H12 | 144.8° | 145.7° |
| C26 | C24 | C23 | H8 | 141.8° | 145.7° |
| C26 | C24 | C23 | C27 | 30.6° | 16.3° |
| C26 | C24 | C23 | N22 | 149.2° | 163.8° |
| C24 | C26 | H11 | H12 | 144.7° | 145.7° |
| C17 | C16 | S15 | C14 | 0.4° | 0.1° |
| C17 | C16 | S15 | H2 | 180.0° | 180.0° |
| C25 | C24 | C23 | H8 | 137.3° | 145.7° |
| C25 | C24 | C23 | C27 | 50.3° | 84.9° |
| C25 | C24 | C23 | N22 | 129.9° | 95.2° |
| C24 | C25 | H9 | H10 | 144.8° | 145.6° |
| C18 | C14 | S15 | C16 | 179.5° | 180.0° |
| C14 | C18 | N19 | C20 | 174.6° | 180.0° |
| C14 | C18 | N19 | H18 | 5.4° | 0.1° |
| N19 | C18 | C14 | S15 | 1.2° | 0.1° |
| C18 | N19 | C20 | C27 | 11.0° | 0.3° |
| C18 | N19 | C20 | H18 | 180.0° | 180.0° |
| C18 | N19 | C20 | N21 | 170.2° | 180.0° |
| C14 | S15 | C16 | H2 | 179.6° | 180.0° |
| C24 | C23 | C27 | N22 | 179.8° | 179.9° |
| C24 | C23 | C27 | C20 | 179.5° | 180.0° |
| C24 | C23 | N22 | N21 | 179.9° | 180.0° |
| C23 | C24 | C25 | H9 | 129.9° | 0.1° |
| C23 | C24 | C25 | H10 | 11.2° | 145.0° |
| C23 | C24 | C26 | H11 | 6.7° | 145.0° |
| C23 | C24 | C26 | H12 | 134.3° | 0.0° |
| C24 | C23 | C27 | H13 | 0.4° | 0.1° |
| S15 | C16 | C17 | H1 | 179.7° | 180.0° |
| C23 | C27 | C20 | H13 | 180.0° | 179.9° |
| C23 | C27 | C20 | N19 | 179.4° | 179.8° |
| C23 | C27 | C20 | N21 | 0.5° | 0.0° |
| C27 | C23 | N22 | N21 | 0.0° | 0.1° |
| C27 | C23 | C24 | H8 | 172.4° | 129.3° |
| C20 | C27 | C23 | N22 | 0.3° | 0.1° |
| C27 | C20 | N19 | N21 | 178.7° | 179.7° |
| C27 | C20 | N21 | N22 | 0.5° | 0.0° |
| C27 | C20 | N19 | H18 | 169.0° | 179.6° |
| C27 | C20 | N21 | H19 | 179.5° | 179.9° |
| C23 | N22 | N21 | C20 | 0.3° | 0.1° |
| N22 | C23 | C24 | H8 | 7.4° | 50.5° |
| N22 | C23 | C27 | H13 | 179.7° | 180.0° |
| C23 | N22 | N21 | H19 | 179.7° | 180.0° |
| N19 | C20 | N21 | N22 | 179.5° | 179.7° |
| N19 | C20 | C27 | H13 | 0.6° | 0.3° |
| N19 | C20 | N21 | H19 | 0.5° | 0.2° |
| C20 | N21 | N22 | H19 | 180.0° | 179.9° |
| N21 | C20 | C27 | H13 | 179.5° | 180.0° |
| N21 | C20 | N19 | H18 | 9.7° | 0.0° |
| H1 | C17 | C16 | H2 | 0.3° | 0.0° |
| H3 | C05 | C06 | H4 | 0.0° | 0.0° |
| H4 | C06 | C07 | H5 | 0.3° | 0.0° |
| H6 | C09 | N10 | H17 | 155.4° | 120.0° |
| H7 | C09 | N10 | H17 | 85.3° | 120.0° |
| H8 | C24 | C25 | H9 | 7.4° | 145.0° |
| H8 | C24 | C25 | H10 | 148.5° | 0.1° |
| H8 | C24 | C26 | H11 | 148.5° | 0.0° |
| H8 | C24 | C26 | H12 | 7.5° | 145.0° |
| H9 | C25 | C26 | H11 | 141.1° | 145.1° |
| H9 | C25 | C26 | H12 | 0.0° | 0.0° |
| H10 | C25 | C26 | H11 | 0.0° | 0.0° |
| H10 | C25 | C26 | H12 | 141.1° | 145.0° |






