M03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| N1 | C8 | sing | 1.48Å | 1.48Å | |
| N1 | C16 | sing | 1.39Å | 1.39Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | C7 | sing | 1.54Å | 1.54Å | |
| C4 | C9 | sing | 1.55Å | 1.55Å | |
| C5 | N6 | sing | 1.49Å | 1.49Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C12 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | C24 | doub | 1.43Å | 1.43Å | Aromatic |
| N17 | C18 | doub | 1.34Å | 1.34Å | Aromatic |
| C18 | N19 | sing | 1.33Å | 1.33Å | Aromatic |
| N19 | C20 | doub | 1.33Å | 1.33Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.35Å | 1.35Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | H2C1 | sing | 1.10Å | 1.10Å | |
| C2 | HA2 | sing | 1.10Å | 1.10Å | |
| C8 | H8C1 | sing | 1.10Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C3 | HA1 | sing | 1.10Å | 1.10Å | |
| C3 | HB2 | sing | 1.10Å | 1.10Å | |
| C5 | HB1 | sing | 1.10Å | 1.10Å | |
| C5 | HC2 | sing | 1.10Å | 1.10Å | |
| C7 | H7C1 | sing | 1.10Å | 1.10Å | |
| C7 | H7C2 | sing | 1.10Å | 1.10Å | |
| N6 | HC1 | sing | 1.00Å | 1.00Å | |
| N6 | HD2 | sing | 1.00Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 1.00Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 111.7° | 111.7° |
| C2 | N1 | C16 | 122.1° | 122.1° |
| N1 | C2 | C3 | 110.4° | 110.4° |
| N1 | C2 | H2C1 | 109.2° | 109.2° |
| N1 | C2 | HA2 | 109.0° | 108.9° |
| C8 | N1 | C16 | 125.6° | 125.6° |
| N1 | C8 | C7 | 110.8° | 110.8° |
| N1 | C8 | H8C1 | 109.0° | 109.0° |
| N1 | C8 | H8C2 | 108.7° | 108.7° |
| N1 | C16 | N17 | 115.6° | 115.6° |
| N1 | C16 | C24 | 125.1° | 125.1° |
| C2 | C3 | C4 | 112.2° | 112.2° |
| C3 | C2 | H2C1 | 109.2° | 109.2° |
| C3 | C2 | HA2 | 109.0° | 109.0° |
| C2 | C3 | HA1 | 108.5° | 108.5° |
| C2 | C3 | HB2 | 107.9° | 107.9° |
| C3 | C4 | C5 | 107.2° | 107.2° |
| C3 | C4 | C7 | 106.3° | 106.3° |
| C3 | C4 | C9 | 111.6° | 111.6° |
| C4 | C3 | HA1 | 108.6° | 108.6° |
| C4 | C3 | HB2 | 108.0° | 108.0° |
| C5 | C4 | C7 | 109.3° | 109.3° |
| C5 | C4 | C9 | 111.5° | 111.5° |
| C4 | C5 | N6 | 112.7° | 112.7° |
| C4 | C5 | HB1 | 108.4° | 108.4° |
| C4 | C5 | HC2 | 107.7° | 107.7° |
| C7 | C4 | C9 | 110.7° | 110.7° |
| C4 | C7 | C8 | 112.1° | 112.1° |
| C4 | C7 | H7C1 | 108.6° | 108.6° |
| C4 | C7 | H7C2 | 108.0° | 108.0° |
| C4 | C9 | C10 | 119.4° | 119.4° |
| C4 | C9 | C15 | 122.1° | 122.1° |
| N6 | C5 | HB1 | 108.4° | 108.4° |
| N6 | C5 | HC2 | 107.7° | 107.7° |
| C5 | N6 | HC1 | 109.5° | 109.5° |
| C5 | N6 | HD2 | 109.4° | 109.4° |
| C7 | C8 | H8C1 | 109.0° | 109.0° |
| C7 | C8 | H8C2 | 108.7° | 108.7° |
| C8 | C7 | H7C1 | 108.6° | 108.6° |
| C8 | C7 | H7C2 | 108.0° | 108.0° |
| C10 | C9 | C15 | 118.5° | 118.5° |
| C9 | C10 | C11 | 120.7° | 120.7° |
| C9 | C10 | H10 | 119.7° | 119.7° |
| C9 | C15 | C14 | 120.6° | 120.6° |
| C9 | C15 | H15 | 119.7° | 119.7° |
| C10 | C11 | C12 | 120.4° | 120.4° |
| C11 | C10 | H10 | 119.6° | 119.6° |
| C10 | C11 | H11 | 119.8° | 119.8° |
| C11 | C12 | CL1 | 119.9° | 119.9° |
| C11 | C12 | C14 | 119.7° | 119.7° |
| C12 | C11 | H11 | 119.8° | 119.8° |
| CL1 | C12 | C14 | 120.4° | 120.4° |
| C12 | C14 | C15 | 120.1° | 120.1° |
| C12 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.7° | 119.7° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| N17 | C16 | C24 | 119.3° | 119.3° |
| C16 | N17 | C18 | 117.8° | 117.8° |
| C16 | C24 | C20 | 115.7° | 115.7° |
| C16 | C24 | C23 | 138.3° | 138.3° |
| N17 | C18 | N19 | 128.6° | 128.6° |
| N17 | C18 | H18 | 115.7° | 115.7° |
| C18 | N19 | C20 | 112.8° | 112.8° |
| N19 | C18 | H18 | 115.7° | 115.7° |
| N19 | C20 | N21 | 125.8° | 125.8° |
| N19 | C20 | C24 | 125.7° | 125.7° |
| N21 | C20 | C24 | 108.4° | 108.4° |
| C20 | N21 | C22 | 109.1° | 109.1° |
| C20 | N21 | H21 | 125.4° | 125.4° |
| C20 | C24 | C23 | 105.9° | 105.9° |
| N21 | C22 | C23 | 108.6° | 108.6° |
| C22 | N21 | H21 | 125.5° | 125.5° |
| N21 | C22 | H22 | 125.7° | 125.7° |
| C22 | C23 | C24 | 107.9° | 107.9° |
| C23 | C22 | H22 | 125.7° | 125.7° |
| C22 | C23 | H23 | 126.1° | 126.0° |
| C24 | C23 | H23 | 126.0° | 126.0° |
| H2C1 | C2 | HA2 | 110.2° | 110.2° |
| H8C1 | C8 | H8C2 | 110.5° | 110.5° |
| HA1 | C3 | HB2 | 111.6° | 111.7° |
| HB1 | C5 | HC2 | 112.0° | 112.0° |
| H7C1 | C7 | H7C2 | 111.5° | 111.5° |
| HC1 | N6 | HD2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C16 | 171.3° | 171.3° |
| N1 | C2 | C3 | H2C1 | 120.0° | 120.0° |
| N1 | C2 | C3 | HA2 | 119.6° | 119.6° |
| N1 | C2 | C3 | C4 | 59.5° | 59.5° |
| C2 | N1 | C8 | C7 | 56.7° | 56.7° |
| C2 | N1 | C16 | N17 | 166.4° | 166.4° |
| C2 | N1 | C16 | C24 | 15.3° | 15.3° |
| N1 | C2 | H2C1 | HA2 | 119.6° | 119.6° |
| C2 | N1 | C8 | H8C1 | 63.3° | 63.3° |
| C2 | N1 | C8 | H8C2 | 176.1° | 176.1° |
| N1 | C2 | C3 | HA1 | 60.5° | 60.5° |
| N1 | C2 | C3 | HB2 | 178.4° | 178.3° |
| C8 | N1 | C2 | C3 | 57.9° | 57.9° |
| N1 | C8 | C7 | C4 | 56.6° | 56.6° |
| N1 | C8 | C7 | H8C1 | 120.0° | 120.0° |
| N1 | C8 | C7 | H8C2 | 119.4° | 119.4° |
| C8 | N1 | C16 | N17 | 4.0° | 4.0° |
| C8 | N1 | C16 | C24 | 174.2° | 174.2° |
| C8 | N1 | C2 | H2C1 | 177.9° | 177.9° |
| C8 | N1 | C2 | HA2 | 61.8° | 61.7° |
| N1 | C8 | H8C1 | H8C2 | 119.4° | 119.4° |
| N1 | C8 | C7 | H7C1 | 63.4° | 63.4° |
| N1 | C8 | C7 | H7C2 | 175.5° | 175.5° |
| C16 | N1 | C2 | C3 | 113.8° | 113.8° |
| C16 | N1 | C8 | C7 | 114.6° | 114.6° |
| N1 | C16 | N17 | C24 | 178.4° | 178.4° |
| N1 | C16 | N17 | C18 | 179.2° | 179.2° |
| N1 | C16 | C24 | C20 | 178.1° | 178.1° |
| N1 | C16 | C24 | C23 | 1.3° | 1.3° |
| C16 | N1 | C2 | H2C1 | 6.2° | 6.2° |
| C16 | N1 | C2 | HA2 | 126.6° | 126.6° |
| C16 | N1 | C8 | H8C1 | 125.4° | 125.4° |
| C16 | N1 | C8 | H8C2 | 4.8° | 4.8° |
| C2 | C3 | C4 | HA1 | 120.0° | 120.0° |
| C2 | C3 | C4 | HB2 | 118.8° | 118.8° |
| C2 | C3 | C4 | C5 | 173.7° | 173.7° |
| C2 | C3 | C4 | C7 | 56.9° | 56.9° |
| C2 | C3 | C4 | C9 | 63.9° | 63.9° |
| C3 | C2 | H2C1 | HA2 | 119.6° | 119.6° |
| C2 | C3 | HA1 | HB2 | 118.8° | 118.8° |
| C3 | C4 | C5 | C7 | 114.8° | 114.8° |
| C3 | C4 | C5 | C9 | 122.5° | 122.5° |
| C3 | C4 | C7 | C9 | 121.4° | 121.4° |
| C3 | C4 | C5 | N6 | 73.9° | 73.9° |
| C3 | C4 | C7 | C8 | 55.4° | 55.4° |
| C3 | C4 | C9 | C10 | 164.0° | 164.0° |
| C3 | C4 | C9 | C15 | 17.9° | 17.9° |
| C4 | C3 | C2 | H2C1 | 179.5° | 179.5° |
| C4 | C3 | C2 | HA2 | 60.1° | 60.1° |
| C4 | C3 | HA1 | HB2 | 118.9° | 118.9° |
| C3 | C4 | C5 | HB1 | 166.1° | 166.1° |
| C3 | C4 | C5 | HC2 | 44.7° | 44.7° |
| C3 | C4 | C7 | H7C1 | 64.6° | 64.6° |
| C3 | C4 | C7 | H7C2 | 174.2° | 174.2° |
| C5 | C4 | C7 | C9 | 123.3° | 123.3° |
| C4 | C5 | N6 | HB1 | 120.0° | 120.0° |
| C4 | C5 | N6 | HC2 | 118.6° | 118.6° |
| C5 | C4 | C7 | C8 | 170.7° | 170.7° |
| C5 | C4 | C9 | C10 | 76.1° | 76.1° |
| C5 | C4 | C9 | C15 | 102.0° | 102.0° |
| C5 | C4 | C3 | HA1 | 53.7° | 53.7° |
| C5 | C4 | C3 | HB2 | 67.5° | 67.5° |
| C4 | C5 | HB1 | HC2 | 118.7° | 118.7° |
| C5 | C4 | C7 | H7C1 | 50.7° | 50.7° |
| C5 | C4 | C7 | H7C2 | 70.4° | 70.4° |
| C4 | C5 | N6 | HC1 | 57.6° | 57.6° |
| C4 | C5 | N6 | HD2 | 62.4° | 62.4° |
| C7 | C4 | C5 | N6 | 171.3° | 171.3° |
| C4 | C7 | C8 | H7C1 | 120.0° | 120.0° |
| C4 | C7 | C8 | H7C2 | 118.9° | 118.9° |
| C7 | C4 | C9 | C10 | 45.8° | 45.8° |
| C7 | C4 | C9 | C15 | 136.1° | 136.1° |
| C4 | C7 | C8 | H8C1 | 63.4° | 63.4° |
| C4 | C7 | C8 | H8C2 | 176.0° | 176.0° |
| C7 | C4 | C3 | HA1 | 63.1° | 63.1° |
| C7 | C4 | C3 | HB2 | 175.7° | 175.7° |
| C7 | C4 | C5 | HB1 | 51.3° | 51.3° |
| C7 | C4 | C5 | HC2 | 70.1° | 70.1° |
| C4 | C7 | H7C1 | H7C2 | 118.9° | 118.9° |
| C9 | C4 | C5 | N6 | 48.6° | 48.6° |
| C9 | C4 | C7 | C8 | 66.0° | 66.0° |
| C4 | C9 | C10 | C15 | 178.2° | 178.2° |
| C4 | C9 | C10 | C11 | 179.8° | 179.8° |
| C4 | C9 | C15 | C14 | 179.6° | 179.6° |
| C9 | C4 | C3 | HA1 | 176.1° | 176.1° |
| C9 | C4 | C3 | HB2 | 54.9° | 54.9° |
| C9 | C4 | C5 | HB1 | 71.5° | 71.4° |
| C9 | C4 | C5 | HC2 | 167.2° | 167.2° |
| C9 | C4 | C7 | H7C1 | 174.0° | 174.0° |
| C9 | C4 | C7 | H7C2 | 52.9° | 52.9° |
| C4 | C9 | C10 | H10 | 0.2° | 0.2° |
| C4 | C9 | C15 | H15 | 0.5° | 0.5° |
| N6 | C5 | HB1 | HC2 | 118.7° | 118.7° |
| C5 | N6 | HC1 | HD2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 119.4° | 119.4° |
| C8 | C7 | H7C1 | H7C2 | 118.9° | 118.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C10 | C9 | C15 | C14 | 2.3° | 2.3° |
| C10 | C9 | C15 | H15 | 177.7° | 177.7° |
| C9 | C10 | C11 | H11 | 179.8° | 179.8° |
| C15 | C9 | C10 | C11 | 1.6° | 1.6° |
| C9 | C15 | C14 | C12 | 1.3° | 1.3° |
| C9 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C9 | C10 | H10 | 178.4° | 178.4° |
| C9 | C15 | C14 | H14 | 178.7° | 178.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL1 | 177.3° | 177.3° |
| C10 | C11 | C12 | C14 | 1.2° | 1.2° |
| C11 | C12 | CL1 | C14 | 178.5° | 178.5° |
| C11 | C12 | C14 | C15 | 0.5° | 0.5° |
| C12 | C11 | C10 | H10 | 179.8° | 179.8° |
| C11 | C12 | C14 | H14 | 179.5° | 179.5° |
| CL1 | C12 | C14 | C15 | 178.0° | 178.0° |
| CL1 | C12 | C11 | H11 | 2.7° | 2.7° |
| CL1 | C12 | C14 | H14 | 2.0° | 2.0° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | H15 | 178.7° | 178.7° |
| C14 | C12 | C11 | H11 | 178.8° | 178.8° |
| C16 | N17 | C18 | N19 | 0.7° | 0.7° |
| N17 | C16 | C24 | C20 | 3.7° | 3.7° |
| N17 | C16 | C24 | C23 | 179.5° | 179.5° |
| C16 | N17 | C18 | H18 | 179.3° | 179.3° |
| C24 | C16 | N17 | C18 | 2.4° | 2.4° |
| C16 | C24 | C20 | N19 | 2.3° | 2.3° |
| C16 | C24 | C20 | N21 | 179.4° | 179.4° |
| C16 | C24 | C20 | C23 | 177.8° | 177.8° |
| C16 | C24 | C23 | C22 | 178.7° | 178.7° |
| C16 | C24 | C23 | H23 | 1.4° | 1.3° |
| N17 | C18 | N19 | H18 | 180.0° | 180.0° |
| N17 | C18 | N19 | C20 | 2.1° | 2.1° |
| C18 | N19 | C20 | N21 | 177.6° | 177.6° |
| C18 | N19 | C20 | C24 | 0.4° | 0.4° |
| N19 | C20 | N21 | C24 | 178.3° | 178.3° |
| N19 | C20 | N21 | C22 | 179.2° | 179.2° |
| N19 | C20 | C24 | C23 | 179.9° | 179.9° |
| C20 | N19 | C18 | H18 | 177.9° | 177.9° |
| N19 | C20 | N21 | H21 | 0.7° | 0.7° |
| C20 | N21 | C22 | H21 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 0.1° | 0.1° |
| N21 | C20 | C24 | C23 | 1.6° | 1.6° |
| C20 | N21 | C22 | H22 | 179.9° | 179.9° |
| C24 | C20 | N21 | C22 | 0.9° | 0.9° |
| C20 | C24 | C23 | C22 | 1.6° | 1.6° |
| C24 | C20 | N21 | H21 | 179.0° | 179.0° |
| C20 | C24 | C23 | H23 | 178.4° | 178.3° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | C24 | 1.1° | 1.1° |
| N21 | C22 | C23 | H23 | 178.9° | 178.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C23 | C22 | N21 | H21 | 179.9° | 179.9° |
| C24 | C23 | C22 | H22 | 178.9° | 178.9° |
| H2C1 | C2 | C3 | HA1 | 59.5° | 59.5° |
| H2C1 | C2 | C3 | HB2 | 61.6° | 61.7° |
| HA2 | C2 | C3 | HA1 | 179.9° | 179.9° |
| HA2 | C2 | C3 | HB2 | 58.7° | 58.7° |
| H8C1 | C8 | C7 | H7C1 | 176.6° | 176.6° |
| H8C1 | C8 | C7 | H7C2 | 55.5° | 55.5° |
| H8C2 | C8 | C7 | H7C1 | 56.0° | 56.0° |
| H8C2 | C8 | C7 | H7C2 | 65.1° | 65.1° |
| HB1 | C5 | N6 | HC1 | 177.6° | 177.6° |
| HB1 | C5 | N6 | HD2 | 57.6° | 57.6° |
| HC2 | C5 | N6 | HC1 | 61.0° | 61.0° |
| HC2 | C5 | N6 | HD2 | 179.0° | 179.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H15 | C15 | C14 | H14 | 1.3° | 1.3° |
| H21 | N21 | C22 | H22 | 0.1° | 0.1° |
| H22 | C22 | C23 | H23 | 1.1° | 1.1° |
