A1I7Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C05 | sing | 1.47Å | 1.45Å | |
| N23 | C02 | sing | 1.34Å | 1.40Å | |
| C06 | C05 | sing | 1.54Å | 1.53Å | |
| C06 | S07 | sing | 1.84Å | 1.75Å | |
| C05 | C04 | sing | 1.53Å | 1.60Å | |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C02 | N03 | sing | 1.34Å | 1.41Å | |
| S07 | C08 | sing | 1.84Å | 1.79Å | |
| C04 | N03 | sing | 1.47Å | 1.47Å | |
| C04 | C08 | sing | 1.54Å | 1.55Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.51Å | 1.58Å | |
| N14 | C13 | sing | 1.35Å | 1.43Å | |
| N14 | C15 | sing | 1.40Å | 1.49Å | |
| C13 | O22 | doub | 1.21Å | 1.23Å | |
| C21 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| S20 | C19 | sing | 1.76Å | 1.85Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å | |
| N14 | H19 | sing | 0.97Å | 1.00Å | |
| N23 | H20 | sing | 0.97Å | 1.00Å | |
| S20 | H21 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | N23 | C02 | 113.0° | 109.1° |
| N23 | C05 | C06 | 114.8° | 109.5° |
| N23 | C05 | C04 | 101.9° | 104.0° |
| N23 | C05 | H6 | 111.2° | 110.3° |
| C05 | N23 | H20 | 123.5° | 125.5° |
| N23 | C02 | O01 | 124.7° | 123.1° |
| N23 | C02 | N03 | 110.3° | 113.9° |
| C02 | N23 | H20 | 123.5° | 125.5° |
| C05 | C06 | S07 | 106.0° | 102.7° |
| C06 | C05 | C04 | 109.2° | 112.4° |
| C06 | C05 | H6 | 110.1° | 110.3° |
| C05 | C06 | H7 | 110.4° | 110.7° |
| C05 | C06 | H8 | 110.3° | 110.7° |
| C06 | S07 | C08 | 89.2° | 94.9° |
| S07 | C06 | H7 | 110.3° | 110.8° |
| S07 | C06 | H8 | 110.3° | 110.7° |
| C05 | C04 | N03 | 106.0° | 104.0° |
| C05 | C04 | C08 | 104.6° | 112.4° |
| C05 | C04 | H5 | 110.2° | 110.6° |
| C04 | C05 | H6 | 109.2° | 110.3° |
| O01 | C02 | N03 | 125.0° | 123.1° |
| C02 | N03 | C04 | 108.8° | 109.1° |
| C02 | N03 | H18 | 125.6° | 125.5° |
| S07 | C08 | C04 | 106.8° | 102.9° |
| S07 | C08 | C09 | 102.8° | 111.1° |
| S07 | C08 | H9 | 107.9° | 110.5° |
| N03 | C04 | C08 | 113.0° | 109.2° |
| N03 | C04 | H5 | 112.0° | 110.2° |
| C04 | N03 | H18 | 125.6° | 125.4° |
| C04 | C08 | C09 | 116.6° | 110.8° |
| C08 | C04 | H5 | 110.8° | 110.3° |
| C04 | C08 | H9 | 110.8° | 110.8° |
| C08 | C09 | C10 | 113.8° | 109.5° |
| C09 | C08 | H9 | 111.2° | 110.6° |
| C08 | C09 | H10 | 108.4° | 109.5° |
| C08 | C09 | H11 | 108.4° | 109.5° |
| C09 | C10 | C11 | 114.3° | 109.5° |
| C09 | C10 | H1 | 108.2° | 109.5° |
| C09 | C10 | H2 | 108.2° | 109.5° |
| C10 | C09 | H10 | 108.4° | 109.5° |
| C10 | C09 | H11 | 108.4° | 109.4° |
| C10 | C11 | C12 | 114.7° | 109.5° |
| C11 | C10 | H1 | 108.3° | 109.5° |
| C11 | C10 | H2 | 108.2° | 109.5° |
| C10 | C11 | H12 | 108.1° | 109.5° |
| C10 | C11 | H13 | 108.1° | 109.5° |
| C11 | C12 | C13 | 116.0° | 109.5° |
| C12 | C11 | H12 | 108.1° | 109.5° |
| C12 | C11 | H13 | 108.1° | 109.4° |
| C11 | C12 | H14 | 107.8° | 109.5° |
| C11 | C12 | H15 | 107.8° | 109.5° |
| C12 | C13 | N14 | 127.5° | 120.0° |
| C12 | C13 | O22 | 113.6° | 120.0° |
| C13 | C12 | H14 | 107.8° | 109.5° |
| C13 | C12 | H15 | 107.8° | 109.5° |
| C13 | N14 | C15 | 127.4° | 120.0° |
| N14 | C13 | O22 | 118.9° | 120.0° |
| C13 | N14 | H19 | 116.3° | 120.0° |
| N14 | C15 | C21 | 121.6° | 120.0° |
| N14 | C15 | C16 | 122.8° | 120.0° |
| C15 | N14 | H19 | 116.3° | 120.0° |
| C15 | C21 | C19 | 121.7° | 119.8° |
| C21 | C15 | C16 | 115.6° | 120.0° |
| C15 | C21 | H4 | 119.2° | 120.1° |
| C21 | C19 | S20 | 119.6° | 120.0° |
| C21 | C19 | C18 | 121.4° | 119.9° |
| C19 | C21 | H4 | 119.1° | 120.1° |
| C15 | C16 | C17 | 122.2° | 120.1° |
| C15 | C16 | H16 | 118.9° | 120.0° |
| S20 | C19 | C18 | 119.0° | 120.0° |
| C19 | S20 | H21 | 102.0° | 103.0° |
| C19 | C18 | C17 | 118.9° | 120.1° |
| C19 | C18 | H17 | 120.6° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C16 | C17 | H3 | 119.9° | 119.9° |
| C17 | C16 | H16 | 118.9° | 119.9° |
| C18 | C17 | H3 | 119.9° | 119.9° |
| C17 | C18 | H17 | 120.6° | 119.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 110.9° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | N23 | C02 | H20 | 180.0° | 180.0° |
| N23 | C05 | C06 | C04 | 113.7° | 115.1° |
| N23 | C05 | C06 | H6 | 126.4° | 121.5° |
| N23 | C05 | C06 | S07 | 81.7° | 90.4° |
| N23 | C05 | C04 | H6 | 117.7° | 118.2° |
| C05 | N23 | C02 | O01 | 179.2° | 179.7° |
| C05 | N23 | C02 | N03 | 1.3° | 0.0° |
| N23 | C05 | C04 | N03 | 1.8° | 0.0° |
| N23 | C05 | C04 | C08 | 121.4° | 118.0° |
| N23 | C05 | C04 | H5 | 119.5° | 118.3° |
| N23 | C05 | C06 | H7 | 158.9° | 151.3° |
| N23 | C05 | C06 | H8 | 37.8° | 27.9° |
| C02 | N23 | C05 | C06 | 116.0° | 120.3° |
| C02 | N23 | C05 | C04 | 1.9° | 0.0° |
| N23 | C02 | O01 | N03 | 179.4° | 179.6° |
| N23 | C02 | N03 | C04 | 0.0° | 0.1° |
| C02 | N23 | C05 | H6 | 118.2° | 118.2° |
| N23 | C02 | N03 | H18 | 180.0° | 179.9° |
| C05 | C06 | S07 | H7 | 119.5° | 118.3° |
| C05 | C06 | S07 | H8 | 119.4° | 118.3° |
| C06 | C05 | C04 | H6 | 120.5° | 123.4° |
| C05 | C06 | S07 | C08 | 44.1° | 34.5° |
| C06 | C05 | C04 | N03 | 120.1° | 118.4° |
| C06 | C05 | C04 | C08 | 0.4° | 0.4° |
| C06 | C05 | C04 | H5 | 118.6° | 123.3° |
| C05 | C06 | H7 | H8 | 121.6° | 123.3° |
| C06 | C05 | N23 | H20 | 64.0° | 59.7° |
| S07 | C06 | C05 | C04 | 32.0° | 24.6° |
| C06 | S07 | C08 | C04 | 44.6° | 34.3° |
| C06 | S07 | C08 | C09 | 167.8° | 152.9° |
| S07 | C06 | C05 | H6 | 152.0° | 148.1° |
| S07 | C06 | H7 | H8 | 121.6° | 123.4° |
| C06 | S07 | C08 | H9 | 74.6° | 84.0° |
| C05 | C04 | N03 | C02 | 1.1° | 0.1° |
| C05 | C04 | C08 | S07 | 30.7° | 24.2° |
| C05 | C04 | N03 | C08 | 114.0° | 120.2° |
| C05 | C04 | N03 | H5 | 120.2° | 118.5° |
| C05 | C04 | C08 | H5 | 118.7° | 123.8° |
| C05 | C04 | C08 | C09 | 144.9° | 142.9° |
| C04 | C05 | C06 | H7 | 87.4° | 93.7° |
| C04 | C05 | C06 | H8 | 151.5° | 142.9° |
| C05 | C04 | C08 | H9 | 86.6° | 93.9° |
| C05 | C04 | N03 | H18 | 178.9° | 179.9° |
| C04 | C05 | N23 | H20 | 178.1° | 180.0° |
| O01 | C02 | N03 | C04 | 179.5° | 179.7° |
| O01 | C02 | N03 | H18 | 0.5° | 0.4° |
| O01 | C02 | N23 | H20 | 0.8° | 0.3° |
| C02 | N03 | C04 | H18 | 180.0° | 179.9° |
| C02 | N03 | C04 | C08 | 115.1° | 120.1° |
| C02 | N03 | C04 | H5 | 119.0° | 118.6° |
| N03 | C02 | N23 | H20 | 178.7° | 180.0° |
| S07 | C08 | C04 | N03 | 84.1° | 90.7° |
| S07 | C08 | C04 | C09 | 114.2° | 118.8° |
| S07 | C08 | C04 | H9 | 117.2° | 118.1° |
| S07 | C08 | C09 | H9 | 115.2° | 123.1° |
| S07 | C08 | C09 | C10 | 88.2° | 71.3° |
| S07 | C08 | C04 | H5 | 149.3° | 148.0° |
| C08 | S07 | C06 | H7 | 75.4° | 83.8° |
| C08 | S07 | C06 | H8 | 163.5° | 152.8° |
| S07 | C08 | C09 | H10 | 32.5° | 168.7° |
| S07 | C08 | C09 | H11 | 151.2° | 48.6° |
| N03 | C04 | C08 | H5 | 126.5° | 121.3° |
| N03 | C04 | C08 | C09 | 30.1° | 28.1° |
| N03 | C04 | C05 | H6 | 119.4° | 118.2° |
| N03 | C04 | C08 | H9 | 158.6° | 151.2° |
| C04 | C08 | C09 | H9 | 128.4° | 123.2° |
| C04 | C08 | C09 | C10 | 155.4° | 175.0° |
| C08 | C04 | C05 | H6 | 120.9° | 123.8° |
| C04 | C08 | C09 | H10 | 83.9° | 55.0° |
| C04 | C08 | C09 | H11 | 34.8° | 65.1° |
| C08 | C04 | N03 | H18 | 64.9° | 59.7° |
| C08 | C09 | C10 | H10 | 120.6° | 120.0° |
| C08 | C09 | C10 | H11 | 120.7° | 120.0° |
| C08 | C09 | C10 | C11 | 173.7° | 180.0° |
| C08 | C09 | C10 | H1 | 53.0° | 60.1° |
| C08 | C09 | C10 | H2 | 65.6° | 60.0° |
| C09 | C08 | C04 | H5 | 96.5° | 93.2° |
| C08 | C09 | H10 | H11 | 118.1° | 120.0° |
| C09 | C10 | C11 | H1 | 120.7° | 120.0° |
| C09 | C10 | C11 | H2 | 120.7° | 120.0° |
| C09 | C10 | C11 | C12 | 172.5° | 180.0° |
| C09 | C10 | H1 | H2 | 117.8° | 120.0° |
| C10 | C09 | C08 | H9 | 27.0° | 51.8° |
| C10 | C09 | H10 | H11 | 118.0° | 119.9° |
| C09 | C10 | C11 | H12 | 51.7° | 60.0° |
| C09 | C10 | C11 | H13 | 66.8° | 60.0° |
| C10 | C11 | C12 | H12 | 120.8° | 120.0° |
| C10 | C11 | C12 | H13 | 120.8° | 120.0° |
| C10 | C11 | C12 | C13 | 53.5° | 180.0° |
| C11 | C10 | H1 | H2 | 117.8° | 120.0° |
| C11 | C10 | C09 | H10 | 65.6° | 60.0° |
| C11 | C10 | C09 | H11 | 53.1° | 60.0° |
| C10 | C11 | H12 | H13 | 117.6° | 120.0° |
| C10 | C11 | C12 | H14 | 67.5° | 60.0° |
| C10 | C11 | C12 | H15 | 174.4° | 60.0° |
| C11 | C12 | C13 | H14 | 121.0° | 120.0° |
| C11 | C12 | C13 | H15 | 120.9° | 120.1° |
| C11 | C12 | C13 | N14 | 129.1° | 180.0° |
| C11 | C12 | C13 | O22 | 50.5° | 0.0° |
| C12 | C11 | C10 | H1 | 66.8° | 60.0° |
| C12 | C11 | C10 | H2 | 51.8° | 60.0° |
| C12 | C11 | H12 | H13 | 117.6° | 120.0° |
| C11 | C12 | H14 | H15 | 117.0° | 120.0° |
| C12 | C13 | N14 | O22 | 179.6° | 180.0° |
| C12 | C13 | N14 | C15 | 179.3° | 175.4° |
| C13 | C12 | C11 | H12 | 174.2° | 60.0° |
| C13 | C12 | C11 | H13 | 67.3° | 60.0° |
| C13 | C12 | H14 | H15 | 117.0° | 120.0° |
| C12 | C13 | N14 | H19 | 0.7° | 4.6° |
| C13 | N14 | C15 | H19 | 180.0° | 180.0° |
| C13 | N14 | C15 | C21 | 48.1° | 35.3° |
| C13 | N14 | C15 | C16 | 131.4° | 145.0° |
| N14 | C13 | C12 | H14 | 8.2° | 60.0° |
| N14 | C13 | C12 | H15 | 109.9° | 60.0° |
| C15 | N14 | C13 | O22 | 1.1° | 4.6° |
| N14 | C15 | C21 | C16 | 179.6° | 179.7° |
| N14 | C15 | C21 | C19 | 179.6° | 179.7° |
| N14 | C15 | C16 | C17 | 179.1° | 179.7° |
| N14 | C15 | C21 | H4 | 0.4° | 0.3° |
| N14 | C15 | C16 | H16 | 0.9° | 0.3° |
| O22 | C13 | C12 | H14 | 171.5° | 120.0° |
| O22 | C13 | C12 | H15 | 70.4° | 120.0° |
| O22 | C13 | N14 | H19 | 178.9° | 175.4° |
| C15 | C21 | C19 | H4 | 180.0° | 179.9° |
| C15 | C21 | C19 | S20 | 179.5° | 180.0° |
| C15 | C21 | C19 | C18 | 0.3° | 0.0° |
| C21 | C15 | C16 | C17 | 0.5° | 0.0° |
| C21 | C15 | C16 | H16 | 179.5° | 180.0° |
| C21 | C15 | N14 | H19 | 131.9° | 144.6° |
| C19 | C21 | C15 | C16 | 0.1° | 0.0° |
| C21 | C19 | S20 | C18 | 179.3° | 180.0° |
| C21 | C19 | C18 | C17 | 0.0° | 0.0° |
| C21 | C19 | C18 | H17 | 180.0° | 179.9° |
| C21 | C19 | S20 | H21 | 180.0° | 90.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H3 | 179.2° | 180.0° |
| C16 | C15 | C21 | H4 | 179.9° | 180.0° |
| C16 | C15 | N14 | H19 | 48.6° | 35.1° |
| S20 | C19 | C18 | C17 | 179.2° | 180.0° |
| S20 | C19 | C21 | H4 | 0.5° | 0.1° |
| S20 | C19 | C18 | H17 | 0.8° | 0.1° |
| C19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H3 | 179.4° | 180.0° |
| C18 | C19 | C21 | H4 | 179.7° | 179.9° |
| C18 | C19 | S20 | H21 | 0.8° | 90.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 179.4° | 179.9° |
| C18 | C17 | C16 | H16 | 179.2° | 180.0° |
| H1 | C10 | C09 | H10 | 173.7° | 60.0° |
| H1 | C10 | C09 | H11 | 67.6° | 180.0° |
| H1 | C10 | C11 | H12 | 172.4° | 180.0° |
| H1 | C10 | C11 | H13 | 53.9° | 60.0° |
| H2 | C10 | C09 | H10 | 55.1° | 180.0° |
| H2 | C10 | C09 | H11 | 173.8° | 60.0° |
| H2 | C10 | C11 | H12 | 69.0° | 60.0° |
| H2 | C10 | C11 | H13 | 172.5° | 180.0° |
| H3 | C17 | C16 | H16 | 0.8° | 0.0° |
| H3 | C17 | C18 | H17 | 0.5° | 0.1° |
| H5 | C04 | C05 | H6 | 1.9° | 0.1° |
| H5 | C04 | C08 | H9 | 32.1° | 29.9° |
| H5 | C04 | N03 | H18 | 61.0° | 61.6° |
| H6 | C05 | C06 | H7 | 32.5° | 29.8° |
| H6 | C05 | C06 | H8 | 88.6° | 93.6° |
| H6 | C05 | N23 | H20 | 61.8° | 61.8° |
| H9 | C08 | C09 | H10 | 147.7° | 68.3° |
| H9 | C08 | C09 | H11 | 93.6° | 171.7° |
| H12 | C11 | C12 | H14 | 53.2° | 60.1° |
| H12 | C11 | C12 | H15 | 64.9° | NaN° |
| H13 | C11 | C12 | H14 | 171.7° | 180.0° |
| H13 | C11 | C12 | H15 | 53.6° | 60.0° |
