37I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | N11 | sing | 1.40Å | 1.41Å | Aromatic |
| N10 | C09 | sing | 1.37Å | 1.35Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C09 | N08 | doub | 1.33Å | 1.50Å | Aromatic |
| C09 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.53Å | |
| C12 | C22 | sing | 1.47Å | 1.39Å | Aromatic |
| C21 | C13 | doub | 1.40Å | 1.49Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
| N08 | C07 | sing | 1.32Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.48Å | Aromatic |
| C22 | N23 | doub | 1.33Å | 1.51Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.49Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C05 | N06 | sing | 1.47Å | 1.53Å | |
| C14 | CL15 | sing | 1.74Å | 1.78Å | |
| C14 | C16 | doub | 1.39Å | 1.52Å | Aromatic |
| N19 | C16 | sing | 1.33Å | 1.49Å | Aromatic |
| C07 | N06 | sing | 1.39Å | 1.45Å | |
| C07 | C24 | doub | 1.40Å | 1.48Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.45Å | |
| C04 | C02 | sing | 1.53Å | 1.48Å | |
| N06 | C25 | sing | 1.47Å | 1.54Å | |
| N23 | C24 | sing | 1.32Å | 1.43Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.45Å | |
| C03 | C02 | sing | 1.53Å | 1.62Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C02 | C26 | sing | 1.53Å | 1.45Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| N01 | H18 | sing | 1.01Å | 1.00Å | |
| N01 | H19 | sing | 1.01Å | 1.00Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N17 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | N10 | C09 | 107.8° | 109.3° |
| N10 | N11 | C12 | 108.2° | 110.0° |
| N11 | N10 | H21 | 126.1° | 125.4° |
| N10 | C09 | N08 | 131.6° | 133.4° |
| N10 | C09 | C22 | 108.3° | 106.9° |
| C09 | N10 | H21 | 126.1° | 125.3° |
| N11 | C12 | C13 | 125.8° | 126.2° |
| N11 | C12 | C22 | 107.9° | 107.5° |
| N08 | C09 | C22 | 120.1° | 119.7° |
| C09 | N08 | C07 | 120.0° | 119.8° |
| C09 | C22 | C12 | 107.8° | 106.2° |
| C09 | C22 | N23 | 120.3° | 120.1° |
| C13 | C12 | C22 | 126.3° | 126.2° |
| C12 | C13 | C21 | 120.7° | 120.9° |
| C12 | C13 | C14 | 119.5° | 120.9° |
| C12 | C22 | N23 | 132.0° | 133.7° |
| C13 | C21 | C20 | 119.4° | 119.2° |
| C21 | C13 | C14 | 119.8° | 118.2° |
| C13 | C21 | H2 | 120.3° | 120.4° |
| C21 | C20 | N19 | 120.2° | 121.0° |
| C21 | C20 | H1 | 119.9° | 119.5° |
| C20 | C21 | H2 | 120.3° | 120.3° |
| N08 | C07 | N06 | 119.4° | 119.8° |
| N08 | C07 | C24 | 120.3° | 120.4° |
| C13 | C14 | CL15 | 119.3° | 120.6° |
| C13 | C14 | C16 | 121.1° | 118.9° |
| C22 | N23 | C24 | 120.0° | 119.8° |
| C20 | N19 | C16 | 119.8° | 121.9° |
| N19 | C20 | H1 | 119.9° | 119.5° |
| C04 | C05 | N06 | 112.8° | 109.5° |
| C05 | C04 | C02 | 111.6° | 109.3° |
| C05 | C04 | H7 | 108.9° | 109.5° |
| C05 | C04 | H8 | 108.9° | 109.5° |
| C04 | C05 | H9 | 108.6° | 109.5° |
| C04 | C05 | H10 | 108.6° | 109.5° |
| C05 | N06 | C07 | 119.5° | 111.0° |
| C05 | N06 | C25 | 108.3° | 111.2° |
| N06 | C05 | H9 | 108.6° | 109.5° |
| N06 | C05 | H10 | 108.7° | 109.5° |
| CL15 | C14 | C16 | 119.6° | 120.5° |
| C14 | C16 | N19 | 119.6° | 120.7° |
| C14 | C16 | N17 | 118.9° | 119.7° |
| N19 | C16 | N17 | 121.5° | 119.6° |
| N06 | C07 | C24 | 120.3° | 119.8° |
| C07 | N06 | C25 | 119.7° | 110.9° |
| C07 | C24 | N23 | 119.3° | 120.3° |
| C07 | C24 | H3 | 120.3° | 119.9° |
| C16 | N17 | C18 | 120.7° | 120.0° |
| C16 | N17 | H22 | 106.6° | 120.0° |
| C04 | C02 | C03 | 107.8° | 109.6° |
| C04 | C02 | N01 | 110.0° | 109.5° |
| C04 | C02 | C26 | 111.8° | 109.1° |
| C02 | C04 | H7 | 108.9° | 109.5° |
| C02 | C04 | H8 | 108.9° | 109.5° |
| N06 | C25 | C26 | 111.9° | 109.5° |
| N06 | C25 | H14 | 108.9° | 109.4° |
| N06 | C25 | H15 | 108.9° | 109.5° |
| N23 | C24 | H3 | 120.3° | 119.8° |
| N17 | C18 | H11 | 109.5° | 109.5° |
| N17 | C18 | H12 | 109.5° | 109.4° |
| N17 | C18 | H13 | 109.5° | 109.4° |
| C18 | N17 | H22 | 106.6° | 120.0° |
| C03 | C02 | N01 | 109.5° | 109.5° |
| C03 | C02 | C26 | 109.2° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| N01 | C02 | C26 | 108.6° | 109.5° |
| C02 | N01 | H18 | 109.5° | 111.0° |
| C02 | N01 | H19 | 109.5° | 111.0° |
| C02 | C26 | C25 | 111.8° | 109.3° |
| C02 | C26 | H16 | 108.9° | 109.5° |
| C02 | C26 | H17 | 108.9° | 109.5° |
| C26 | C25 | H14 | 108.9° | 109.4° |
| C26 | C25 | H15 | 108.9° | 109.5° |
| C25 | C26 | H16 | 108.9° | 109.5° |
| C25 | C26 | H17 | 108.9° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.4° |
| H4 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.4° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H18 | N01 | H19 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | N10 | C09 | H21 | 180.0° | 179.6° |
| N11 | N10 | C09 | N08 | 179.9° | 179.8° |
| N11 | N10 | C09 | C22 | 0.1° | 0.3° |
| N10 | N11 | C12 | C13 | 179.4° | 179.8° |
| N10 | N11 | C12 | C22 | 0.0° | 0.4° |
| C09 | N10 | N11 | C12 | 0.0° | 0.4° |
| N10 | C09 | N08 | C22 | 179.9° | 180.0° |
| N10 | C09 | C22 | C12 | 0.1° | 0.0° |
| N10 | C09 | N08 | C07 | 180.0° | 180.0° |
| N10 | C09 | C22 | N23 | 180.0° | 180.0° |
| N11 | C12 | C22 | C09 | 0.0° | 0.3° |
| N11 | C12 | C13 | C22 | 179.3° | 179.7° |
| N11 | C12 | C13 | C21 | 130.8° | 179.4° |
| N11 | C12 | C13 | C14 | 48.8° | 0.3° |
| N11 | C12 | C22 | N23 | 180.0° | 179.7° |
| C12 | N11 | N10 | H21 | 179.9° | 180.0° |
| N08 | C09 | C22 | C12 | 179.9° | 180.0° |
| N08 | C09 | C22 | N23 | 0.1° | 0.0° |
| C09 | N08 | C07 | N06 | 179.9° | 180.0° |
| C09 | N08 | C07 | C24 | 0.0° | 0.0° |
| N08 | C09 | N10 | H21 | 0.2° | 0.2° |
| C09 | C22 | C12 | C13 | 179.5° | 180.0° |
| C09 | C22 | C12 | N23 | 180.0° | 180.0° |
| C22 | C09 | N08 | C07 | 0.0° | 0.0° |
| C09 | C22 | N23 | C24 | 0.1° | 0.0° |
| C22 | C09 | N10 | H21 | 179.9° | 179.8° |
| C12 | C13 | C21 | C14 | 179.6° | 179.7° |
| C12 | C13 | C21 | C20 | 179.8° | 180.0° |
| C13 | C12 | C22 | N23 | 0.6° | 0.0° |
| C12 | C13 | C14 | CL15 | 0.2° | 0.0° |
| C12 | C13 | C14 | C16 | 179.8° | 180.0° |
| C12 | C13 | C21 | H2 | 0.2° | 0.0° |
| C22 | C12 | C13 | C21 | 48.5° | 0.3° |
| C22 | C12 | C13 | C14 | 131.9° | 180.0° |
| C12 | C22 | N23 | C24 | 179.9° | 180.0° |
| C13 | C21 | C20 | H2 | 180.0° | 179.9° |
| C13 | C21 | C20 | N19 | 0.0° | 0.0° |
| C21 | C13 | C14 | CL15 | 179.8° | 179.8° |
| C21 | C13 | C14 | C16 | 0.2° | 0.2° |
| C13 | C21 | C20 | H1 | 180.0° | 179.8° |
| C20 | C21 | C13 | C14 | 0.2° | 0.2° |
| C21 | C20 | N19 | H1 | 180.0° | 179.8° |
| C21 | C20 | N19 | C16 | 0.2° | 0.3° |
| N08 | C07 | N06 | C05 | 9.8° | 0.0° |
| N08 | C07 | N06 | C24 | 179.9° | 180.0° |
| N08 | C07 | N06 | C25 | 127.7° | 124.2° |
| N08 | C07 | C24 | N23 | 0.1° | 0.0° |
| N08 | C07 | C24 | H3 | 179.9° | 180.0° |
| C13 | C14 | CL15 | C16 | 180.0° | 180.0° |
| C13 | C14 | C16 | N19 | 0.0° | 0.0° |
| C13 | C14 | C16 | N17 | 179.9° | 180.0° |
| C14 | C13 | C21 | H2 | 179.8° | 179.7° |
| C22 | N23 | C24 | C07 | 0.1° | 0.0° |
| C22 | N23 | C24 | H3 | 179.9° | 180.0° |
| C20 | N19 | C16 | C14 | 0.2° | 0.3° |
| C20 | N19 | C16 | N17 | 179.9° | 179.7° |
| N19 | C20 | C21 | H2 | 180.0° | 179.9° |
| C04 | C05 | N06 | H9 | 120.5° | 120.0° |
| C04 | C05 | N06 | H10 | 120.5° | 120.0° |
| C04 | C05 | N06 | C07 | 89.7° | 174.2° |
| C05 | C04 | C02 | H7 | 120.3° | 120.0° |
| C05 | C04 | C02 | H8 | 120.3° | 119.9° |
| C04 | C05 | N06 | C25 | 52.1° | 61.7° |
| C05 | C04 | C02 | C03 | 63.7° | 177.6° |
| C05 | C04 | C02 | N01 | 177.0° | 62.2° |
| C05 | C04 | C02 | C26 | 56.3° | 57.7° |
| C05 | C04 | H7 | H8 | 119.0° | 120.1° |
| C04 | C05 | H9 | H10 | 118.5° | 120.0° |
| C05 | N06 | C07 | C25 | 137.5° | 124.2° |
| C05 | N06 | C07 | C24 | 170.1° | 180.0° |
| N06 | C05 | C04 | C02 | 54.5° | 59.2° |
| C05 | N06 | C25 | C26 | 52.7° | 61.7° |
| N06 | C05 | C04 | H7 | 65.8° | 60.8° |
| N06 | C05 | C04 | H8 | 174.9° | 179.1° |
| N06 | C05 | H9 | H10 | 118.5° | 120.0° |
| C05 | N06 | C25 | H14 | 67.7° | 58.2° |
| C05 | N06 | C25 | H15 | 173.0° | 178.2° |
| CL15 | C14 | C16 | N19 | 180.0° | 180.0° |
| CL15 | C14 | C16 | N17 | 0.1° | 0.0° |
| C14 | C16 | N19 | N17 | 179.9° | 180.0° |
| C14 | C16 | N17 | C18 | 164.5° | 180.0° |
| C14 | C16 | N17 | H22 | 73.9° | 0.0° |
| N19 | C16 | N17 | C18 | 15.3° | 0.1° |
| C16 | N19 | C20 | H1 | 179.8° | 180.0° |
| N19 | C16 | N17 | H22 | 106.2° | 180.0° |
| N06 | C07 | C24 | N23 | 179.8° | 180.0° |
| C07 | N06 | C25 | C26 | 89.0° | 174.2° |
| N06 | C07 | C24 | H3 | 0.2° | 0.0° |
| C07 | N06 | C05 | H9 | 149.8° | 54.2° |
| C07 | N06 | C05 | H10 | 30.8° | 65.8° |
| C07 | N06 | C25 | H14 | 150.6° | 65.9° |
| C07 | N06 | C25 | H15 | 31.3° | 54.1° |
| C24 | C07 | N06 | C25 | 52.4° | 55.8° |
| C07 | C24 | N23 | H3 | 180.0° | 179.9° |
| C16 | N17 | C18 | H22 | 121.6° | 179.9° |
| C16 | N17 | C18 | H11 | 180.0° | 60.0° |
| C16 | N17 | C18 | H12 | 60.0° | 180.0° |
| C16 | N17 | C18 | H13 | 60.0° | 60.1° |
| C04 | C02 | C03 | N01 | 119.6° | 120.2° |
| C04 | C02 | C03 | C26 | 121.6° | 119.7° |
| C04 | C02 | N01 | C26 | 122.6° | 119.6° |
| C04 | C02 | C26 | C25 | 57.6° | 57.7° |
| C04 | C02 | C03 | H4 | 180.0° | 60.2° |
| C04 | C02 | C03 | H5 | 60.0° | 59.8° |
| C04 | C02 | C03 | H6 | 60.0° | 179.8° |
| C02 | C04 | H7 | H8 | 119.0° | 120.1° |
| C02 | C04 | C05 | H9 | 65.9° | 179.2° |
| C02 | C04 | C05 | H10 | 175.1° | 60.8° |
| C04 | C02 | C26 | H16 | 62.7° | 177.6° |
| C04 | C02 | C26 | H17 | 177.9° | 62.3° |
| C04 | C02 | N01 | H18 | 180.0° | 60.3° |
| C04 | C02 | N01 | H19 | 60.0° | 175.7° |
| N06 | C25 | C26 | C02 | 56.8° | 59.1° |
| N06 | C25 | C26 | H14 | 120.4° | 119.9° |
| N06 | C25 | C26 | H15 | 120.4° | 120.0° |
| C25 | N06 | C05 | H9 | 68.4° | 178.3° |
| C25 | N06 | C05 | H10 | 172.6° | 58.3° |
| N06 | C25 | H14 | H15 | 118.9° | 120.0° |
| N06 | C25 | C26 | H16 | 63.6° | 179.1° |
| N06 | C25 | C26 | H17 | 177.1° | 60.8° |
| N17 | C18 | H11 | H12 | 120.0° | 120.0° |
| N17 | C18 | H11 | H13 | 120.0° | 120.0° |
| N17 | C18 | H12 | H13 | 120.0° | 119.9° |
| C03 | C02 | N01 | C26 | 119.1° | 120.1° |
| C03 | C02 | C26 | C25 | 61.6° | 177.6° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.1° |
| C02 | C03 | H5 | H6 | 120.0° | 120.1° |
| C03 | C02 | C04 | H7 | 175.9° | 57.6° |
| C03 | C02 | C04 | H8 | 56.6° | 62.5° |
| C03 | C02 | C26 | H16 | 178.1° | 62.4° |
| C03 | C02 | C26 | H17 | 58.7° | 57.7° |
| C03 | C02 | N01 | H18 | 61.7° | 59.9° |
| C03 | C02 | N01 | H19 | 178.3° | 64.0° |
| N01 | C02 | C26 | C25 | 179.1° | 62.2° |
| N01 | C02 | C03 | H4 | 60.4° | 60.0° |
| N01 | C02 | C03 | H5 | 59.7° | 180.0° |
| N01 | C02 | C03 | H6 | 179.7° | 60.0° |
| N01 | C02 | C04 | H7 | 56.6° | 177.8° |
| N01 | C02 | C04 | H8 | 62.7° | 57.7° |
| N01 | C02 | C26 | H16 | 58.8° | 57.7° |
| N01 | C02 | C26 | H17 | 60.5° | 177.8° |
| C02 | N01 | H18 | H19 | 120.0° | 124.0° |
| C02 | C26 | C25 | H16 | 120.4° | 120.0° |
| C02 | C26 | C25 | H17 | 120.3° | 120.0° |
| C26 | C02 | C03 | H4 | 58.4° | 179.8° |
| C26 | C02 | C03 | H5 | 178.4° | 59.9° |
| C26 | C02 | C03 | H6 | 61.6° | 60.1° |
| C26 | C02 | C04 | H7 | 64.0° | 62.3° |
| C26 | C02 | C04 | H8 | 176.6° | 177.6° |
| C02 | C26 | C25 | H14 | 63.6° | 60.8° |
| C02 | C26 | C25 | H15 | 177.2° | 179.2° |
| C02 | C26 | H16 | H17 | 118.9° | 120.1° |
| C26 | C02 | N01 | H18 | 57.4° | 180.0° |
| C26 | C02 | N01 | H19 | 62.6° | 56.1° |
| C26 | C25 | H14 | H15 | 118.9° | 120.0° |
| C25 | C26 | H16 | H17 | 118.9° | 120.1° |
| H1 | C20 | C21 | H2 | 0.0° | 0.3° |
| H4 | C03 | H5 | H6 | 120.0° | 120.0° |
| H7 | C04 | C05 | H9 | 173.7° | 59.2° |
| H7 | C04 | C05 | H10 | 54.8° | 179.2° |
| H8 | C04 | C05 | H9 | 54.4° | 60.9° |
| H8 | C04 | C05 | H10 | 64.6° | 59.1° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H11 | C18 | N17 | H22 | 58.4° | 119.9° |
| H12 | C18 | N17 | H22 | 178.4° | 0.0° |
| H13 | C18 | N17 | H22 | 61.6° | 120.0° |
| H14 | C25 | C26 | H16 | 176.1° | 59.2° |
| H14 | C25 | C26 | H17 | 56.8° | 179.2° |
| H15 | C25 | C26 | H16 | 56.8° | 60.9° |
| H15 | C25 | C26 | H17 | 62.5° | 59.2° |
