QMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.41Å | Aromatic |
| C21 | N20 | doub | 1.31Å | 1.36Å | Aromatic |
| C23 | N24 | sing | 1.36Å | 1.37Å | Aromatic |
| N20 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.25Å | |
| N24 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
| N24 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C05 | doub | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.43Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C25 | sing | 1.51Å | 1.48Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.42Å | |
| C06 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.43Å | |
| N10 | C09 | sing | 1.35Å | 1.37Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.43Å | |
| C08 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | O14 | doub | 1.22Å | 1.26Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 118.2° | 119.2° |
| C22 | C21 | N20 | 120.3° | 120.2° |
| C22 | C21 | H4 | 119.8° | 119.9° |
| C21 | C22 | H5 | 120.9° | 120.4° |
| C22 | C23 | N24 | 119.6° | 119.3° |
| C23 | C22 | H5 | 120.9° | 120.4° |
| C22 | C23 | H15 | 120.2° | 120.3° |
| C21 | N20 | C19 | 119.9° | 121.0° |
| N20 | C21 | H4 | 119.9° | 119.9° |
| C23 | N24 | C19 | 120.0° | 119.8° |
| C23 | N24 | C03 | 131.0° | 131.6° |
| N24 | C23 | H15 | 120.2° | 120.4° |
| N20 | C19 | N24 | 121.8° | 120.5° |
| N20 | C19 | C05 | 127.8° | 131.5° |
| O01 | C02 | C03 | 120.2° | 120.1° |
| O01 | C02 | C25 | 116.4° | 119.9° |
| C19 | N24 | C03 | 108.9° | 108.6° |
| N24 | C19 | C05 | 110.3° | 108.0° |
| N24 | C03 | C02 | 129.0° | 125.8° |
| N24 | C03 | C04 | 106.5° | 108.4° |
| C19 | C05 | C04 | 104.5° | 107.4° |
| C19 | C05 | C06 | 128.2° | 126.3° |
| C02 | C03 | C04 | 124.6° | 125.8° |
| C03 | C02 | C25 | 123.3° | 120.0° |
| C03 | C04 | C05 | 109.7° | 107.6° |
| C03 | C04 | H6 | 125.1° | 126.3° |
| C02 | C25 | H16 | 109.5° | 109.4° |
| C02 | C25 | H17 | 109.5° | 109.5° |
| C02 | C25 | H18 | 109.4° | 109.5° |
| C04 | C05 | C06 | 127.0° | 126.3° |
| C05 | C04 | H6 | 125.1° | 126.2° |
| C05 | C06 | C07 | 118.9° | 120.1° |
| C05 | C06 | C17 | 121.8° | 120.1° |
| C07 | C06 | C17 | 119.2° | 119.8° |
| C06 | C07 | C08 | 122.1° | 119.8° |
| C06 | C07 | H7 | 119.0° | 120.1° |
| C06 | C17 | C18 | 122.7° | 119.9° |
| C06 | C17 | C16 | 118.9° | 120.2° |
| C07 | C08 | C09 | 122.9° | 120.1° |
| C07 | C08 | C15 | 117.2° | 119.8° |
| C08 | C07 | H7 | 119.0° | 120.1° |
| C11 | N10 | C09 | 124.3° | 120.0° |
| N10 | C11 | C12 | 115.6° | 117.5° |
| N10 | C11 | C13 | 119.1° | 117.5° |
| N10 | C11 | H8 | 117.9° | 115.5° |
| C11 | N10 | H19 | 117.8° | 120.0° |
| N10 | C09 | C08 | 122.7° | 120.0° |
| N10 | C09 | O14 | 117.5° | 120.0° |
| C09 | N10 | H19 | 117.8° | 120.0° |
| C12 | C11 | C13 | 59.8° | 60.0° |
| C11 | C12 | C13 | 60.2° | 59.9° |
| C12 | C11 | H8 | 115.8° | 117.5° |
| C11 | C12 | H9 | 120.0° | 117.5° |
| C11 | C12 | H10 | 120.0° | 117.5° |
| C11 | C13 | C12 | 60.0° | 60.0° |
| C11 | C13 | H1 | 120.0° | 117.5° |
| C11 | C13 | H2 | 120.0° | 117.5° |
| C13 | C11 | H8 | 115.7° | 117.5° |
| C12 | C13 | H1 | 120.0° | 117.5° |
| C12 | C13 | H2 | 120.0° | 117.5° |
| C13 | C12 | H9 | 120.0° | 117.5° |
| C13 | C12 | H10 | 120.0° | 117.5° |
| C18 | C17 | C16 | 118.4° | 119.9° |
| C17 | C18 | H12 | 109.5° | 109.4° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C18 | H14 | 109.4° | 109.5° |
| C17 | C16 | C15 | 121.1° | 120.3° |
| C17 | C16 | H11 | 119.4° | 119.9° |
| C09 | C08 | C15 | 119.9° | 120.1° |
| C08 | C09 | O14 | 119.7° | 120.0° |
| C08 | C15 | C16 | 121.5° | 120.1° |
| C08 | C15 | H3 | 119.3° | 119.9° |
| C16 | C15 | H3 | 119.2° | 120.0° |
| C15 | C16 | H11 | 119.5° | 119.8° |
| H1 | C13 | H2 | 109.5° | 115.6° |
| H9 | C12 | H10 | 109.4° | 115.6° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C22 | C21 | N20 | H4 | 180.0° | 179.7° |
| C21 | C22 | C23 | N24 | 0.0° | 0.0° |
| C22 | C21 | N20 | C19 | 0.0° | 0.3° |
| C21 | C22 | C23 | H15 | 179.9° | 180.0° |
| C23 | C22 | C21 | N20 | 0.0° | 0.0° |
| C22 | C23 | N24 | H15 | 180.0° | 180.0° |
| C22 | C23 | N24 | C19 | 0.0° | 0.3° |
| C22 | C23 | N24 | C03 | 180.0° | 180.0° |
| C23 | C22 | C21 | H4 | 180.0° | 179.7° |
| C21 | N20 | C19 | N24 | 0.1° | 0.6° |
| C21 | N20 | C19 | C05 | 180.0° | 179.6° |
| N20 | C21 | C22 | H5 | 180.0° | 180.0° |
| C23 | N24 | C19 | N20 | 0.0° | 0.6° |
| C23 | N24 | C19 | C03 | 180.0° | 179.7° |
| C23 | N24 | C19 | C05 | 180.0° | 179.8° |
| C23 | N24 | C03 | C02 | 0.1° | 0.1° |
| C23 | N24 | C03 | C04 | 180.0° | 180.0° |
| N24 | C23 | C22 | H5 | 180.0° | 180.0° |
| N20 | C19 | N24 | C05 | 180.0° | 179.2° |
| N20 | C19 | N24 | C03 | 180.0° | 179.7° |
| N20 | C19 | C05 | C04 | 180.0° | 179.6° |
| N20 | C19 | C05 | C06 | 6.0° | 0.7° |
| C19 | N20 | C21 | H4 | 179.9° | 180.0° |
| O01 | C02 | C03 | N24 | 9.3° | 0.1° |
| O01 | C02 | C03 | C25 | 176.2° | 179.9° |
| O01 | C02 | C03 | C04 | 170.8° | 180.0° |
| O01 | C02 | C25 | H16 | 0.0° | 180.0° |
| O01 | C02 | C25 | H17 | 120.0° | 60.0° |
| O01 | C02 | C25 | H18 | 120.0° | 60.1° |
| C19 | N24 | C03 | C02 | 180.0° | 179.8° |
| C19 | N24 | C03 | C04 | 0.0° | 0.3° |
| N24 | C19 | C05 | C04 | 0.0° | 0.4° |
| N24 | C19 | C05 | C06 | 173.9° | 179.9° |
| C19 | N24 | C23 | H15 | 180.0° | 179.7° |
| C03 | N24 | C19 | C05 | 0.0° | 0.4° |
| N24 | C03 | C02 | C04 | 179.9° | 179.9° |
| N24 | C03 | C02 | C25 | 174.5° | 180.0° |
| N24 | C03 | C04 | C05 | 0.0° | 0.0° |
| N24 | C03 | C04 | H6 | 180.0° | 180.0° |
| C03 | N24 | C23 | H15 | 0.1° | 0.1° |
| C19 | C05 | C04 | C03 | 0.0° | 0.3° |
| C19 | C05 | C04 | C06 | 174.0° | 179.7° |
| C19 | C05 | C06 | C07 | 39.2° | 115.4° |
| C19 | C05 | C06 | C17 | 143.7° | 64.9° |
| C19 | C05 | C04 | H6 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 180.0° | 179.9° |
| C02 | C03 | C04 | H6 | 0.0° | 0.0° |
| C03 | C02 | C25 | H16 | 176.3° | 0.0° |
| C03 | C02 | C25 | H17 | 63.6° | 119.9° |
| C03 | C02 | C25 | H18 | 56.3° | 120.0° |
| C04 | C03 | C02 | C25 | 5.4° | 0.1° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 174.1° | 180.0° |
| C02 | C25 | H16 | H17 | 120.0° | 120.0° |
| C02 | C25 | H16 | H18 | 120.0° | 120.0° |
| C02 | C25 | H17 | H18 | 120.0° | 120.0° |
| C04 | C05 | C06 | C07 | 133.4° | 65.0° |
| C04 | C05 | C06 | C17 | 43.6° | 114.7° |
| C05 | C06 | C07 | C17 | 177.1° | 179.7° |
| C05 | C06 | C07 | C08 | 177.2° | 180.0° |
| C05 | C06 | C17 | C18 | 2.9° | 0.0° |
| C05 | C06 | C17 | C16 | 177.1° | 180.0° |
| C06 | C05 | C04 | H6 | 5.9° | 0.1° |
| C05 | C06 | C07 | H7 | 2.8° | 0.0° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C07 | C06 | C17 | C18 | 180.0° | 179.7° |
| C07 | C06 | C17 | C16 | 0.0° | 0.3° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C08 | C15 | 0.1° | 0.0° |
| C17 | C06 | C07 | C08 | 0.1° | 0.3° |
| C06 | C17 | C18 | C16 | 180.0° | 180.0° |
| C06 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C06 | C07 | H7 | 180.0° | 179.7° |
| C06 | C17 | C16 | H11 | 180.0° | 179.9° |
| C06 | C17 | C18 | H12 | 90.0° | 90.0° |
| C06 | C17 | C18 | H13 | 150.0° | 30.0° |
| C06 | C17 | C18 | H14 | 30.0° | 150.0° |
| C07 | C08 | C09 | N10 | 19.4° | 180.0° |
| C07 | C08 | C09 | C15 | 180.0° | 180.0° |
| C07 | C08 | C09 | O14 | 160.5° | 0.1° |
| C07 | C08 | C15 | C16 | 0.0° | 0.3° |
| C07 | C08 | C15 | H3 | 180.0° | 179.9° |
| C11 | N10 | C09 | H19 | 180.0° | 179.9° |
| N10 | C11 | C12 | C13 | 110.2° | 107.5° |
| N10 | C11 | C12 | H8 | 143.8° | 144.9° |
| N10 | C11 | C13 | H8 | 149.5° | 145.1° |
| C11 | N10 | C09 | C08 | 180.0° | 179.9° |
| C11 | N10 | C09 | O14 | 0.0° | 0.0° |
| N10 | C11 | C13 | H1 | 146.1° | 145.1° |
| N10 | C11 | C13 | H2 | 5.1° | 0.0° |
| N10 | C11 | C12 | H9 | 0.6° | 145.0° |
| N10 | C11 | C12 | H10 | 140.3° | 0.1° |
| C09 | N10 | C11 | C12 | 145.3° | 154.9° |
| C09 | N10 | C11 | C13 | 77.2° | 136.4° |
| N10 | C09 | C08 | O14 | 180.0° | 179.9° |
| N10 | C09 | C08 | C15 | 160.5° | 0.0° |
| C09 | N10 | C11 | H8 | 71.7° | 9.4° |
| C12 | C11 | C13 | H8 | 106.1° | 107.4° |
| C11 | C12 | C13 | H9 | 109.5° | 107.5° |
| C11 | C12 | C13 | H10 | 109.5° | 107.5° |
| C12 | C11 | C13 | H1 | 109.5° | 107.5° |
| C12 | C11 | C13 | H2 | 109.5° | 107.5° |
| C11 | C12 | H9 | H10 | 144.6° | 145.8° |
| C12 | C11 | N10 | H19 | 34.6° | 25.2° |
| C11 | C13 | H1 | H2 | 144.7° | 145.7° |
| C13 | C11 | N10 | H19 | 102.8° | 43.5° |
| C12 | C13 | H1 | H2 | 144.7° | 145.6° |
| C13 | C12 | H9 | H10 | 144.6° | 145.6° |
| C18 | C17 | C16 | C15 | 180.0° | 180.0° |
| C18 | C17 | C16 | H11 | 0.0° | 0.1° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H14 | 120.0° | 120.0° |
| C17 | C18 | H13 | H14 | 120.0° | 120.0° |
| C17 | C16 | C15 | C08 | 0.0° | 0.3° |
| C17 | C16 | C15 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H12 | 90.0° | 90.0° |
| C16 | C17 | C18 | H13 | 30.0° | 150.0° |
| C16 | C17 | C18 | H14 | 150.0° | 30.0° |
| C09 | C08 | C15 | C16 | 180.0° | 179.7° |
| C09 | C08 | C15 | H3 | 0.0° | 0.1° |
| C09 | C08 | C07 | H7 | 0.0° | 0.0° |
| C08 | C09 | N10 | H19 | 0.1° | 0.0° |
| C15 | C08 | C09 | O14 | 19.5° | 179.9° |
| C08 | C15 | C16 | H3 | 180.0° | 179.6° |
| C15 | C08 | C07 | H7 | 180.0° | 180.0° |
| C08 | C15 | C16 | H11 | 180.0° | 179.8° |
| O14 | C09 | N10 | H19 | 180.0° | 179.9° |
| H1 | C13 | C11 | H8 | 3.3° | 0.0° |
| H1 | C13 | C12 | H9 | 141.0° | 0.0° |
| H1 | C13 | C12 | H10 | 0.1° | 145.0° |
| H2 | C13 | C11 | H8 | 144.4° | 145.1° |
| H2 | C13 | C12 | H9 | 0.0° | 145.0° |
| H2 | C13 | C12 | H10 | 141.0° | 0.0° |
| H3 | C15 | C16 | H11 | 0.0° | 0.1° |
| H4 | C21 | C22 | H5 | 0.0° | 0.3° |
| H5 | C22 | C23 | H15 | 0.0° | 0.0° |
| H8 | C11 | C12 | H9 | 144.4° | 0.1° |
| H8 | C11 | C12 | H10 | 3.5° | 145.0° |
| H8 | C11 | N10 | H19 | 108.4° | 170.7° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
