A1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.55Å | 1.49Å | |
| C15 | C16 | sing | 1.51Å | 1.35Å | |
| C17 | C16 | doub | 1.31Å | 1.28Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| C02 | N03 | sing | 1.35Å | 1.38Å | |
| N03 | C04 | sing | 1.46Å | 1.54Å | |
| C04 | C05 | sing | 1.51Å | 1.65Å | |
| C04 | C08 | sing | 1.53Å | 1.58Å | |
| C05 | O06 | doub | 1.21Å | 1.22Å | |
| C05 | O07 | sing | 1.34Å | 1.21Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | N13 | sing | 1.34Å | 1.40Å | Aromatic |
| N11 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.34Å | Aromatic |
| C14 | C18 | sing | 1.55Å | 1.50Å | |
| C02 | C14 | sing | 1.51Å | 1.70Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| N03 | H6 | sing | 0.97Å | 1.00Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| O07 | H8 | sing | 0.97Å | 0.95Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | N11 | 108.4° | 106.8° |
| C10 | C09 | C08 | 130.3° | 125.9° |
| C10 | C09 | N13 | 106.8° | 108.0° |
| C09 | C10 | H1 | 125.8° | 126.6° |
| C10 | N11 | C12 | 105.8° | 107.2° |
| N11 | C10 | H1 | 125.8° | 126.6° |
| C10 | N11 | H11 | 127.1° | 126.4° |
| C14 | C15 | C16 | 108.8° | 104.7° |
| C15 | C14 | C18 | 98.7° | 101.4° |
| C15 | C14 | C02 | 123.7° | 111.1° |
| C14 | C15 | H2 | 109.6° | 110.4° |
| C14 | C15 | H3 | 109.6° | 110.4° |
| C15 | C14 | H14 | 108.6° | 111.0° |
| C15 | C16 | C17 | 118.1° | 111.1° |
| C16 | C15 | H2 | 109.6° | 110.4° |
| C16 | C15 | H3 | 109.6° | 110.4° |
| C15 | C16 | H15 | 121.0° | 124.5° |
| C16 | C17 | C18 | 102.8° | 111.1° |
| C16 | C17 | H4 | 128.6° | 124.5° |
| C17 | C16 | H15 | 120.9° | 124.5° |
| C17 | C18 | C14 | 109.7° | 104.7° |
| C18 | C17 | H4 | 128.6° | 124.4° |
| C17 | C18 | H17 | 109.4° | 110.4° |
| C17 | C18 | H18 | 109.4° | 110.4° |
| O01 | C02 | N03 | 120.2° | 120.0° |
| O01 | C02 | C14 | 110.9° | 120.0° |
| C02 | N03 | C04 | 123.2° | 120.0° |
| N03 | C02 | C14 | 128.9° | 120.0° |
| C02 | N03 | H6 | 118.4° | 120.0° |
| N03 | C04 | C05 | 114.5° | 109.4° |
| N03 | C04 | C08 | 108.6° | 109.5° |
| C04 | N03 | H6 | 118.4° | 120.0° |
| N03 | C04 | H7 | 108.8° | 109.5° |
| C05 | C04 | C08 | 109.1° | 109.5° |
| C04 | C05 | O06 | 115.4° | 120.0° |
| C04 | C05 | O07 | 116.2° | 120.0° |
| C05 | C04 | H7 | 107.5° | 109.5° |
| C04 | C08 | C09 | 120.9° | 109.4° |
| C08 | C04 | H7 | 108.3° | 109.5° |
| C04 | C08 | H9 | 106.5° | 109.4° |
| C04 | C08 | H10 | 106.6° | 109.4° |
| O06 | C05 | O07 | 128.3° | 120.0° |
| C05 | O07 | H8 | 109.5° | 117.0° |
| C08 | C09 | N13 | 122.9° | 126.0° |
| C09 | C08 | H9 | 106.6° | 109.5° |
| C09 | C08 | H10 | 106.5° | 109.5° |
| C09 | N13 | C12 | 107.9° | 109.3° |
| N11 | C12 | N13 | 111.1° | 108.7° |
| C12 | N11 | H11 | 127.1° | 126.4° |
| N11 | C12 | H12 | 124.4° | 125.6° |
| N13 | C12 | H12 | 124.5° | 125.7° |
| C18 | C14 | C02 | 110.4° | 111.1° |
| C18 | C14 | H14 | 108.4° | 111.1° |
| C14 | C18 | H17 | 109.4° | 110.4° |
| C14 | C18 | H18 | 109.4° | 110.4° |
| C02 | C14 | H14 | 106.3° | 110.9° |
| H2 | C15 | H3 | 109.5° | 110.4° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | N11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | C04 | 47.8° | 125.0° |
| C10 | C09 | C08 | N13 | 179.4° | 180.0° |
| C09 | C10 | N11 | C12 | 0.2° | 0.0° |
| C10 | C09 | N13 | C12 | 0.7° | 0.0° |
| C10 | C09 | C08 | H9 | 73.8° | 5.0° |
| C10 | C09 | C08 | H10 | 169.4° | 115.1° |
| C09 | C10 | N11 | H11 | 179.9° | 180.0° |
| N11 | C10 | C09 | C08 | 180.0° | 180.0° |
| N11 | C10 | C09 | N13 | 0.5° | 0.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | N13 | 0.3° | 0.0° |
| C10 | N11 | C12 | H12 | 179.7° | 179.9° |
| C14 | C15 | C16 | H2 | 119.9° | 118.8° |
| C14 | C15 | C16 | H3 | 119.9° | 118.8° |
| C14 | C15 | C16 | C17 | 3.8° | 16.5° |
| C15 | C14 | C18 | C17 | 13.4° | 24.7° |
| C15 | C14 | C02 | O01 | 116.5° | 0.1° |
| C15 | C14 | C02 | N03 | 65.5° | 180.0° |
| C15 | C14 | C18 | C02 | 131.0° | 118.1° |
| C15 | C14 | C18 | H14 | 113.0° | 118.0° |
| C15 | C14 | C02 | H14 | 126.4° | 124.0° |
| C14 | C15 | H2 | H3 | 120.3° | 122.3° |
| C14 | C15 | C16 | H15 | 176.2° | 163.6° |
| C15 | C14 | C18 | H17 | 106.6° | 94.2° |
| C15 | C14 | C18 | H18 | 133.4° | 143.4° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 5.0° | 0.0° |
| C16 | C15 | C14 | C18 | 10.4° | 24.7° |
| C16 | C15 | C14 | C02 | 111.3° | 93.4° |
| C16 | C15 | H2 | H3 | 120.3° | 122.4° |
| C15 | C16 | C17 | H4 | 174.9° | 180.0° |
| C16 | C15 | C14 | H14 | 123.3° | 142.7° |
| C16 | C17 | C18 | H4 | 180.0° | 180.0° |
| C16 | C17 | C18 | C14 | 12.0° | 16.5° |
| C17 | C16 | C15 | H2 | 116.1° | 102.4° |
| C17 | C16 | C15 | H3 | 123.7° | 135.3° |
| C16 | C17 | C18 | H17 | 108.0° | 102.4° |
| C16 | C17 | C18 | H18 | 132.0° | 135.2° |
| C17 | C18 | C14 | H17 | 120.0° | 118.8° |
| C17 | C18 | C14 | H18 | 120.0° | 118.8° |
| C17 | C18 | C14 | C02 | 117.6° | 93.4° |
| C17 | C18 | C14 | H14 | 126.4° | 142.7° |
| C18 | C17 | C16 | H15 | 174.9° | 180.0° |
| C17 | C18 | H17 | H18 | 119.9° | 122.3° |
| O01 | C02 | N03 | C14 | 177.8° | 179.9° |
| O01 | C02 | N03 | C04 | 2.5° | 0.1° |
| O01 | C02 | C14 | C18 | 0.3° | 112.0° |
| O01 | C02 | N03 | H6 | 177.5° | 180.0° |
| O01 | C02 | C14 | H14 | 117.0° | 124.0° |
| C02 | N03 | C04 | H6 | 180.0° | 179.9° |
| C02 | N03 | C04 | C05 | 162.5° | 85.0° |
| C02 | N03 | C04 | C08 | 75.2° | 155.0° |
| N03 | C02 | C14 | C18 | 178.3° | 67.9° |
| C02 | N03 | C04 | H7 | 42.4° | 35.0° |
| N03 | C02 | C14 | H14 | 61.0° | 56.1° |
| N03 | C04 | C05 | C08 | 121.9° | 120.0° |
| N03 | C04 | C05 | H7 | 120.9° | 120.0° |
| N03 | C04 | C08 | H7 | 117.9° | 120.0° |
| N03 | C04 | C05 | O06 | 34.3° | 0.0° |
| N03 | C04 | C05 | O07 | 145.6° | 180.0° |
| N03 | C04 | C08 | C09 | 171.9° | 65.1° |
| C04 | N03 | C02 | C14 | 179.7° | 180.0° |
| N03 | C04 | C08 | H9 | 66.5° | 55.0° |
| N03 | C04 | C08 | H10 | 50.3° | 175.0° |
| C05 | C04 | C08 | H7 | 116.7° | 120.0° |
| C04 | C05 | O06 | O07 | 180.0° | 180.0° |
| C05 | C04 | C08 | C09 | 46.5° | 175.0° |
| C05 | C04 | N03 | H6 | 17.5° | 95.0° |
| C04 | C05 | O07 | H8 | 180.0° | 179.9° |
| C05 | C04 | C08 | H9 | 168.1° | 65.0° |
| C05 | C04 | C08 | H10 | 75.1° | 55.0° |
| C08 | C04 | C05 | O06 | 87.6° | 120.0° |
| C08 | C04 | C05 | O07 | 92.4° | 60.0° |
| C04 | C08 | C09 | H9 | 121.6° | 120.0° |
| C04 | C08 | C09 | H10 | 121.6° | 119.9° |
| C04 | C08 | C09 | N13 | 132.8° | 55.0° |
| C08 | C04 | N03 | H6 | 104.7° | 24.9° |
| C04 | C08 | H9 | H10 | 114.8° | 119.9° |
| O06 | C05 | C04 | H7 | 155.2° | 120.0° |
| O06 | C05 | O07 | H8 | 0.0° | 0.1° |
| O07 | C05 | C04 | H7 | 24.8° | 60.0° |
| C08 | C09 | N13 | C12 | 179.8° | 180.0° |
| C08 | C09 | C10 | H1 | 0.0° | 0.2° |
| C09 | C08 | C04 | H7 | 70.1° | 55.0° |
| C09 | C08 | H9 | H10 | 114.8° | 120.1° |
| C09 | N13 | C12 | N11 | 0.6° | 0.0° |
| N13 | C09 | C10 | H1 | 179.5° | 179.8° |
| N13 | C09 | C08 | H9 | 105.6° | 175.0° |
| N13 | C09 | C08 | H10 | 11.2° | 65.0° |
| C09 | N13 | C12 | H12 | 179.4° | 180.0° |
| N11 | C12 | N13 | H12 | 180.0° | 179.9° |
| C12 | N11 | C10 | H1 | 179.8° | 179.8° |
| N13 | C12 | N11 | H11 | 179.7° | 180.0° |
| C18 | C14 | C02 | H14 | 117.3° | 124.0° |
| C18 | C14 | C15 | H2 | 109.5° | 94.2° |
| C18 | C14 | C15 | H3 | 130.3° | 143.5° |
| C14 | C18 | C17 | H4 | 168.0° | 163.6° |
| C14 | C18 | H17 | H18 | 119.9° | 122.4° |
| C02 | C14 | C15 | H2 | 128.8° | 147.7° |
| C02 | C14 | C15 | H3 | 8.6° | 25.4° |
| C14 | C02 | N03 | H6 | 0.3° | 0.1° |
| C02 | C14 | C18 | H17 | 122.4° | 147.8° |
| C02 | C14 | C18 | H18 | 2.5° | 25.4° |
| H1 | C10 | N11 | H11 | 0.1° | 0.2° |
| H2 | C15 | C14 | H14 | 3.4° | 23.9° |
| H2 | C15 | C16 | H15 | 63.9° | 77.6° |
| H3 | C15 | C14 | H14 | 116.8° | 98.4° |
| H3 | C15 | C16 | H15 | 56.3° | 44.7° |
| H4 | C17 | C16 | H15 | 5.1° | 0.0° |
| H4 | C17 | C18 | H17 | 72.0° | 77.6° |
| H4 | C17 | C18 | H18 | 47.9° | 44.8° |
| H6 | N03 | C04 | H7 | 137.6° | 145.0° |
| H7 | C04 | C08 | H9 | 51.5° | 175.0° |
| H7 | C04 | C08 | H10 | 168.3° | 65.0° |
| H11 | N11 | C12 | H12 | 0.3° | 0.0° |
| H14 | C14 | C18 | H17 | 6.4° | 23.9° |
| H14 | C14 | C18 | H18 | 113.5° | 98.5° |
