A1DAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.40Å | 1.46Å | Aromatic |
| C01 | C03 | doub | 1.36Å | 1.38Å | Aromatic |
| C02 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
| C03 | N04 | sing | 1.36Å | 1.43Å | Aromatic |
| N04 | N05 | sing | 1.40Å | 1.39Å | Aromatic |
| N04 | C08 | sing | 1.37Å | 1.51Å | Aromatic |
| N05 | C06 | doub | 1.31Å | 1.34Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.49Å | Aromatic |
| C07 | C09 | sing | 1.47Å | 1.58Å | |
| N10 | C08 | sing | 1.33Å | 1.42Å | Aromatic |
| C09 | S11 | sing | 1.76Å | 1.85Å | Aromatic |
| C09 | N12 | doub | 1.29Å | 1.32Å | Aromatic |
| S11 | C14 | sing | 1.76Å | 1.80Å | Aromatic |
| N12 | C13 | sing | 1.34Å | 1.56Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.47Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.45Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.42Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C16 | C1 | sing | 1.51Å | 8.50Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C1 | H1 | sing | 1.09Å | 0.00Å | |
| C1 | H2 | sing | 1.09Å | 0.00Å | |
| C2 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C3 | H6 | sing | 1.09Å | 0.00Å | |
| C4 | H7 | sing | 1.09Å | 0.00Å | |
| C4 | H8 | sing | 1.09Å | 0.00Å | |
| C4 | H9 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 114.0° | 119.4° |
| C01 | C02 | N10 | 123.3° | 120.1° |
| C02 | C01 | H011 | 123.0° | 120.3° |
| C01 | C02 | H021 | 118.4° | 119.9° |
| C01 | C03 | N04 | 127.0° | 119.2° |
| C03 | C01 | H011 | 123.0° | 120.3° |
| C01 | C03 | H031 | 116.5° | 120.4° |
| C02 | N10 | C08 | 124.1° | 120.9° |
| N10 | C02 | H021 | 118.4° | 120.0° |
| C03 | N04 | N05 | 138.8° | 132.3° |
| C03 | N04 | C08 | 114.8° | 119.7° |
| N04 | C03 | H031 | 116.5° | 120.4° |
| N05 | N04 | C08 | 106.3° | 108.0° |
| N04 | N05 | C06 | 109.7° | 109.4° |
| N04 | C08 | C07 | 107.0° | 106.8° |
| N04 | C08 | N10 | 116.8° | 120.7° |
| N05 | C06 | C07 | 114.6° | 108.8° |
| N05 | C06 | H061 | 122.7° | 125.6° |
| C06 | C07 | C08 | 102.3° | 107.1° |
| C06 | C07 | C09 | 128.8° | 126.4° |
| C07 | C06 | H061 | 122.7° | 125.6° |
| C08 | C07 | C09 | 128.9° | 126.5° |
| C07 | C08 | N10 | 136.2° | 132.5° |
| C07 | C09 | S11 | 113.7° | 124.9° |
| C07 | C09 | N12 | 139.9° | 124.8° |
| S11 | C09 | N12 | 106.3° | 110.3° |
| C09 | S11 | C14 | 95.3° | 90.5° |
| C09 | N12 | C13 | 119.8° | 117.8° |
| S11 | C14 | C13 | 109.5° | 108.4° |
| S11 | C14 | C15 | 124.7° | 131.2° |
| N12 | C13 | C14 | 109.2° | 113.0° |
| N12 | C13 | C18 | 139.4° | 128.7° |
| C14 | C13 | C18 | 111.4° | 118.3° |
| C13 | C14 | C15 | 125.8° | 120.4° |
| C13 | C18 | C17 | 123.5° | 120.4° |
| C13 | C18 | H181 | 118.3° | 119.8° |
| C14 | C15 | C16 | 121.6° | 120.2° |
| C14 | C15 | H151 | 119.2° | 119.9° |
| C15 | C16 | C17 | 113.9° | 120.0° |
| C16 | C15 | H151 | 119.2° | 119.9° |
| C15 | C16 | C1 | 106.1° | 120.0° |
| C16 | C17 | C18 | 123.8° | 120.6° |
| C16 | C17 | H171 | 118.1° | 119.7° |
| C17 | C16 | C1 | 137.5° | 120.0° |
| C18 | C17 | H171 | 118.1° | 119.7° |
| C17 | C18 | H181 | 118.2° | 119.8° |
| C16 | C1 | C2 | 90.0° | 109.5° |
| C16 | C1 | H1 | 90.0° | 109.5° |
| C16 | C1 | H2 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 109.5° |
| C2 | C1 | H1 | 90.0° | 109.5° |
| C2 | C1 | H2 | 90.0° | 109.5° |
| C1 | C2 | H3 | 90.0° | 109.4° |
| C1 | C2 | H4 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C3 | C2 | H3 | 90.0° | 109.4° |
| C3 | C2 | H4 | 90.0° | 109.5° |
| C2 | C3 | H5 | 90.0° | 109.5° |
| C2 | C3 | H6 | 90.0° | 109.5° |
| C4 | C3 | H5 | 90.0° | 109.5° |
| C4 | C3 | H6 | 90.0° | 109.5° |
| C3 | C4 | H7 | 90.0° | 109.4° |
| C3 | C4 | H8 | 90.0° | 109.4° |
| C3 | C4 | H9 | 90.0° | 109.5° |
| H1 | C1 | H2 | 90.0° | 109.4° |
| H3 | C2 | H4 | 90.0° | 109.5° |
| H5 | C3 | H6 | 90.0° | 109.5° |
| H7 | C4 | H8 | 90.0° | 109.5° |
| H7 | C4 | H9 | 90.0° | 109.5° |
| H8 | C4 | H9 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | H011 | 180.0° | 179.7° |
| C01 | C02 | N10 | H021 | 180.0° | 180.0° |
| C02 | C01 | C03 | N04 | 0.2° | 0.1° |
| C01 | C02 | N10 | C08 | 0.1° | 0.0° |
| C02 | C01 | C03 | H031 | 179.8° | 180.0° |
| C03 | C01 | C02 | N10 | 0.0° | 0.0° |
| C01 | C03 | N04 | H031 | 180.0° | 179.9° |
| C01 | C03 | N04 | N05 | 180.0° | 180.0° |
| C01 | C03 | N04 | C08 | 0.2° | 0.1° |
| C03 | C01 | C02 | H021 | 180.0° | 180.0° |
| C02 | N10 | C08 | N04 | 0.1° | 0.0° |
| C02 | N10 | C08 | C07 | 180.0° | 180.0° |
| N10 | C02 | C01 | H011 | 179.9° | 179.8° |
| C03 | N04 | N05 | C08 | 179.9° | 179.9° |
| C03 | N04 | N05 | C06 | 180.0° | 179.9° |
| C03 | N04 | C08 | C07 | 179.9° | 180.0° |
| C03 | N04 | C08 | N10 | 0.0° | 0.1° |
| N04 | C03 | C01 | H011 | 179.8° | 179.8° |
| N04 | N05 | C06 | C07 | 0.1° | 0.0° |
| N05 | N04 | C08 | C07 | 0.0° | 0.0° |
| N05 | N04 | C08 | N10 | 179.9° | 180.0° |
| N05 | N04 | C03 | H031 | 0.1° | 0.1° |
| N04 | N05 | C06 | H061 | 179.9° | 179.9° |
| C08 | N04 | N05 | C06 | 0.1° | 0.0° |
| N04 | C08 | C07 | C06 | 0.0° | 0.0° |
| N04 | C08 | C07 | N10 | 179.9° | 179.9° |
| N04 | C08 | C07 | C09 | 179.8° | 180.0° |
| C08 | N04 | C03 | H031 | 179.8° | 180.0° |
| N05 | C06 | C07 | H061 | 180.0° | 179.9° |
| N05 | C06 | C07 | C08 | 0.1° | 0.0° |
| N05 | C06 | C07 | C09 | 179.8° | 180.0° |
| C06 | C07 | C08 | C09 | 179.9° | 179.9° |
| C06 | C07 | C08 | N10 | 180.0° | 180.0° |
| C06 | C07 | C09 | S11 | 175.8° | 0.1° |
| C06 | C07 | C09 | N12 | 4.4° | 180.0° |
| C08 | C07 | C09 | S11 | 4.4° | 180.0° |
| C08 | C07 | C09 | N12 | 175.4° | 0.1° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C09 | C07 | C08 | N10 | 0.1° | 0.1° |
| C07 | C09 | S11 | N12 | 179.9° | 180.0° |
| C07 | C09 | S11 | C14 | 180.0° | 179.9° |
| C07 | C09 | N12 | C13 | 179.9° | 180.0° |
| C09 | C07 | C06 | H061 | 0.2° | 0.1° |
| C08 | N10 | C02 | H021 | 179.9° | 180.0° |
| S11 | C09 | N12 | C13 | 0.1° | 0.0° |
| C09 | S11 | C14 | C13 | 0.1° | 0.0° |
| C09 | S11 | C14 | C15 | 180.0° | 180.0° |
| N12 | C09 | S11 | C14 | 0.1° | 0.0° |
| C09 | N12 | C13 | C14 | 0.0° | 0.0° |
| C09 | N12 | C13 | C18 | 179.8° | 180.0° |
| S11 | C14 | C13 | N12 | 0.0° | 0.0° |
| S11 | C14 | C13 | C15 | 179.9° | 180.0° |
| S11 | C14 | C13 | C18 | 179.9° | 180.0° |
| S11 | C14 | C15 | C16 | 179.9° | 180.0° |
| S11 | C14 | C15 | H151 | 0.1° | 0.0° |
| N12 | C13 | C14 | C18 | 179.9° | 180.0° |
| N12 | C13 | C14 | C15 | 179.9° | 180.0° |
| N12 | C13 | C18 | C17 | 179.9° | 180.0° |
| N12 | C13 | C18 | H181 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C14 | C13 | C18 | H181 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C13 | C18 | C17 | H181 | 180.0° | 179.9° |
| C13 | C18 | C17 | H171 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | C1 | 165.2° | 180.0° |
| C15 | C16 | C17 | C1 | 158.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H171 | 179.9° | 179.9° |
| C15 | C16 | C1 | C2 | 90.0° | 90.0° |
| C15 | C16 | C1 | H1 | 90.0° | 150.0° |
| C15 | C16 | C1 | H2 | 90.0° | 30.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 179.9° |
| C17 | C16 | C1 | C2 | 90.0° | 90.0° |
| C17 | C16 | C1 | H1 | 90.0° | 30.0° |
| C17 | C16 | C1 | H2 | 90.0° | 150.0° |
| C18 | C17 | C16 | C1 | 158.9° | 180.0° |
| H151 | C15 | C16 | C1 | 14.8° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H171 | C17 | C16 | C1 | 21.1° | 0.0° |
| H011 | C01 | C02 | H021 | 0.0° | 0.3° |
| H011 | C01 | C03 | H031 | 0.2° | 0.3° |
| C16 | C1 | C2 | H1 | 90.0° | 120.1° |
| C16 | C1 | C2 | H2 | 90.0° | 120.0° |
| C16 | C1 | C2 | C3 | 90.0° | 180.0° |
| C16 | C1 | H1 | H2 | 90.0° | 120.0° |
| C16 | C1 | C2 | H3 | 90.0° | 60.0° |
| C16 | C1 | C2 | H4 | 90.0° | 60.0° |
| C1 | C2 | C3 | H3 | 90.0° | 119.9° |
| C1 | C2 | C3 | H4 | 90.0° | 120.0° |
| C1 | C2 | C3 | C4 | 90.0° | NaN° |
| C2 | C1 | H1 | H2 | 90.0° | 120.0° |
| C1 | C2 | H3 | H4 | 90.0° | 120.0° |
| C1 | C2 | C3 | H5 | 90.0° | 60.0° |
| C1 | C2 | C3 | H6 | 90.0° | 60.0° |
| C2 | C3 | C4 | H5 | 90.0° | 120.0° |
| C2 | C3 | C4 | H6 | 90.0° | 120.0° |
| C3 | C2 | C1 | H1 | 90.0° | 60.0° |
| C3 | C2 | C1 | H2 | 90.0° | 60.0° |
| C3 | C2 | H3 | H4 | 90.0° | 120.0° |
| C2 | C3 | H5 | H6 | 90.0° | 120.0° |
| C2 | C3 | C4 | H7 | 90.0° | 60.0° |
| C2 | C3 | C4 | H8 | 90.0° | 60.0° |
| C2 | C3 | C4 | H9 | 90.0° | 180.0° |
| C4 | C3 | C2 | H3 | 90.0° | 60.1° |
| C4 | C3 | C2 | H4 | 90.0° | 60.0° |
| C4 | C3 | H5 | H6 | 90.0° | 120.0° |
| C3 | C4 | H7 | H8 | 90.0° | 119.9° |
| C3 | C4 | H7 | H9 | 90.0° | 120.0° |
| C3 | C4 | H8 | H9 | 90.0° | 120.0° |
| H1 | C1 | C2 | H3 | 90.0° | 179.9° |
| H1 | C1 | C2 | H4 | 90.0° | 60.0° |
| H2 | C1 | C2 | H3 | 90.0° | 60.0° |
| H2 | C1 | C2 | H4 | 90.0° | 180.0° |
| H3 | C2 | C3 | H5 | 90.0° | 179.9° |
| H3 | C2 | C3 | H6 | 90.0° | 59.9° |
| H4 | C2 | C3 | H5 | 90.0° | 60.0° |
| H4 | C2 | C3 | H6 | 90.0° | 180.0° |
| H5 | C3 | C4 | H7 | 90.0° | 180.0° |
| H5 | C3 | C4 | H8 | 90.0° | 60.0° |
| H5 | C3 | C4 | H9 | 90.0° | 60.0° |
| H6 | C3 | C4 | H7 | 90.0° | 60.0° |
| H6 | C3 | C4 | H8 | 90.0° | 180.0° |
| H6 | C3 | C4 | H9 | 90.0° | 60.0° |
| H7 | C4 | H8 | H9 | 90.0° | 120.0° |
