X5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | N03 | sing | 1.47Å | 1.46Å | |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| N03 | C06 | sing | 1.39Å | 1.45Å | |
| O13 | N12 | sing | 1.22Å | 1.42Å | |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| N12 | C11 | sing | 1.48Å | 1.44Å | |
| N12 | O14 | doub | 1.22Å | 1.19Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | C15 | sing | 1.47Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C15 | C21 | sing | 1.51Å | 1.48Å | |
| C15 | N16 | doub | 1.29Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.48Å | |
| N16 | N17 | sing | 1.40Å | 1.46Å | |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| N17 | C18 | sing | 1.35Å | 1.49Å | |
| C18 | O19 | doub | 1.21Å | 1.17Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| N17 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | N03 | 111.8° | 109.4° |
| C05 | C04 | H6 | 108.9° | 109.5° |
| C05 | C04 | H7 | 108.9° | 109.5° |
| C04 | C05 | H8 | 109.5° | 109.5° |
| C04 | C05 | H9 | 109.5° | 109.5° |
| C04 | C05 | H10 | 109.5° | 109.4° |
| C01 | C02 | N03 | 119.3° | 109.4° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 107.0° | 109.5° |
| C01 | C02 | H5 | 107.0° | 109.5° |
| C02 | N03 | C04 | 121.1° | 111.0° |
| C02 | N03 | C06 | 120.7° | 111.0° |
| N03 | C02 | H4 | 107.0° | 109.5° |
| N03 | C02 | H5 | 107.0° | 109.5° |
| C04 | N03 | C06 | 118.1° | 111.0° |
| N03 | C04 | H6 | 108.9° | 109.5° |
| N03 | C04 | H7 | 108.9° | 109.5° |
| N03 | C06 | C07 | 117.6° | 119.9° |
| N03 | C06 | C11 | 122.9° | 119.9° |
| O13 | N12 | C11 | 118.5° | 120.0° |
| O13 | N12 | O14 | 120.9° | 120.0° |
| C07 | C06 | C11 | 119.5° | 120.2° |
| C06 | C07 | C08 | 119.0° | 120.1° |
| C06 | C07 | H11 | 120.5° | 120.0° |
| C06 | C11 | N12 | 122.5° | 120.0° |
| C06 | C11 | C10 | 121.4° | 120.1° |
| C07 | C08 | C09 | 120.3° | 119.9° |
| C08 | C07 | H11 | 120.5° | 119.9° |
| C07 | C08 | H12 | 119.8° | 120.1° |
| C11 | N12 | O14 | 120.5° | 120.0° |
| N12 | C11 | C10 | 116.2° | 119.9° |
| C11 | C10 | C09 | 119.5° | 119.9° |
| C11 | C10 | H13 | 120.3° | 120.1° |
| C08 | C09 | C10 | 120.4° | 119.9° |
| C08 | C09 | C15 | 123.7° | 120.0° |
| C09 | C08 | H12 | 119.9° | 120.1° |
| C10 | C09 | C15 | 115.8° | 120.1° |
| C09 | C10 | H13 | 120.3° | 120.0° |
| C09 | C15 | C21 | 118.7° | 119.5° |
| C09 | C15 | N16 | 114.2° | 119.4° |
| C22 | C21 | C15 | 106.1° | 109.4° |
| C22 | C21 | C20 | 110.8° | 109.7° |
| C22 | C21 | H17 | 107.8° | 109.4° |
| C21 | C22 | H18 | 109.5° | 109.5° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| C21 | C22 | H20 | 109.5° | 109.5° |
| C21 | C15 | N16 | 117.7° | 121.2° |
| C15 | C21 | C20 | 115.0° | 109.5° |
| C15 | C21 | H17 | 108.5° | 109.4° |
| C15 | N16 | N17 | 118.2° | 121.5° |
| C21 | C20 | C18 | 114.2° | 109.1° |
| C21 | C20 | H15 | 108.3° | 109.7° |
| C21 | C20 | H16 | 108.3° | 109.5° |
| C20 | C21 | H17 | 108.4° | 109.4° |
| N16 | N17 | C18 | 122.7° | 120.6° |
| N16 | N17 | H14 | 118.6° | 119.7° |
| C20 | C18 | N17 | 115.5° | 119.6° |
| C20 | C18 | O19 | 123.3° | 120.2° |
| C18 | C20 | H15 | 108.3° | 109.5° |
| C18 | C20 | H16 | 108.3° | 109.5° |
| N17 | C18 | O19 | 121.1° | 120.2° |
| C18 | N17 | H14 | 118.6° | 119.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C05 | H9 | 109.5° | 109.5° |
| H8 | C05 | H10 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H18 | C22 | H19 | 109.4° | 109.5° |
| H18 | C22 | H20 | 109.5° | 109.4° |
| H19 | C22 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | N03 | C02 | 65.1° | 170.0° |
| C05 | C04 | N03 | H6 | 120.4° | 120.0° |
| C05 | C04 | N03 | H7 | 120.4° | 120.0° |
| C05 | C04 | N03 | C06 | 111.1° | 66.0° |
| C05 | C04 | H6 | H7 | 118.9° | 120.0° |
| C04 | C05 | H8 | H9 | 120.0° | 120.0° |
| C04 | C05 | H8 | H10 | 120.0° | 120.0° |
| C04 | C05 | H9 | H10 | 120.0° | 119.9° |
| C01 | C02 | N03 | H4 | 121.4° | 120.0° |
| C01 | C02 | N03 | H5 | 121.4° | 120.0° |
| C01 | C02 | N03 | C04 | 91.1° | 66.1° |
| C01 | C02 | N03 | C06 | 92.8° | 170.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 115.6° | 120.0° |
| C02 | N03 | C04 | C06 | 176.2° | 123.9° |
| C02 | N03 | C06 | C07 | 105.2° | 60.0° |
| C02 | N03 | C06 | C11 | 75.3° | 119.7° |
| N03 | C02 | C01 | H1 | 180.0° | 60.1° |
| N03 | C02 | C01 | H2 | 60.0° | 60.0° |
| N03 | C02 | C01 | H3 | 60.0° | 180.0° |
| N03 | C02 | H4 | H5 | 115.5° | 120.0° |
| C02 | N03 | C04 | H6 | 174.5° | 50.0° |
| C02 | N03 | C04 | H7 | 55.2° | 70.0° |
| C04 | N03 | C06 | C07 | 71.0° | 63.9° |
| C04 | N03 | C06 | C11 | 108.5° | 116.3° |
| C04 | N03 | C02 | H4 | 147.5° | 53.9° |
| C04 | N03 | C02 | H5 | 30.3° | 173.9° |
| N03 | C04 | H6 | H7 | 118.9° | 120.0° |
| N03 | C04 | C05 | H8 | 180.0° | 60.0° |
| N03 | C04 | C05 | H9 | 60.0° | 60.1° |
| N03 | C04 | C05 | H10 | 60.0° | 180.0° |
| N03 | C06 | C07 | C11 | 179.5° | 179.7° |
| N03 | C06 | C07 | C08 | 179.6° | 180.0° |
| N03 | C06 | C11 | N12 | 1.4° | 0.0° |
| N03 | C06 | C11 | C10 | 179.4° | 179.8° |
| C06 | N03 | C02 | H4 | 28.6° | 70.0° |
| C06 | N03 | C02 | H5 | 145.8° | 50.0° |
| C06 | N03 | C04 | H6 | 9.3° | 174.0° |
| C06 | N03 | C04 | H7 | 128.6° | 54.0° |
| N03 | C06 | C07 | H11 | 0.4° | 0.0° |
| O13 | N12 | C11 | C06 | 28.5° | 0.0° |
| O13 | N12 | C11 | O14 | 177.2° | 180.0° |
| O13 | N12 | C11 | C10 | 150.7° | 179.8° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C07 | C06 | C11 | N12 | 178.1° | 179.7° |
| C07 | C06 | C11 | C10 | 1.1° | 0.5° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | H12 | 179.9° | 180.0° |
| C11 | C06 | C07 | C08 | 0.9° | 0.3° |
| C06 | C11 | N12 | C10 | 179.2° | 179.7° |
| C06 | C11 | N12 | O14 | 154.3° | 180.0° |
| C06 | C11 | C10 | C09 | 0.2° | 0.5° |
| C11 | C06 | C07 | H11 | 179.1° | 179.7° |
| C06 | C11 | C10 | H13 | 179.7° | 179.7° |
| C07 | C08 | C09 | H12 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.9° | 0.0° |
| C07 | C08 | C09 | C15 | 179.3° | 180.0° |
| N12 | C11 | C10 | C09 | 179.0° | 179.8° |
| N12 | C11 | C10 | H13 | 1.1° | 0.1° |
| O14 | N12 | C11 | C10 | 26.5° | 0.3° |
| C11 | C10 | C09 | C08 | 0.8° | 0.2° |
| C11 | C10 | C09 | H13 | 180.0° | 179.9° |
| C11 | C10 | C09 | C15 | 179.3° | 179.8° |
| C08 | C09 | C10 | C15 | 178.5° | 180.0° |
| C08 | C09 | C15 | C21 | 16.2° | 0.0° |
| C08 | C09 | C15 | N16 | 162.0° | 179.7° |
| C09 | C08 | C07 | H11 | 179.9° | 180.0° |
| C08 | C09 | C10 | H13 | 179.2° | 179.9° |
| C10 | C09 | C15 | C21 | 165.4° | 180.0° |
| C10 | C09 | C15 | N16 | 19.5° | 0.3° |
| C10 | C09 | C08 | H12 | 179.1° | 180.0° |
| C09 | C15 | C21 | C22 | 66.0° | 93.2° |
| C09 | C15 | C21 | N16 | 144.7° | 179.7° |
| C09 | C15 | C21 | C20 | 171.1° | 146.5° |
| C09 | C15 | N16 | N17 | 164.4° | 178.8° |
| C15 | C09 | C08 | H12 | 0.7° | 0.0° |
| C15 | C09 | C10 | H13 | 0.7° | 0.1° |
| C09 | C15 | C21 | H17 | 49.6° | 26.7° |
| C22 | C21 | C15 | C20 | 122.9° | 120.2° |
| C22 | C21 | C15 | H17 | 115.5° | 119.9° |
| C22 | C21 | C15 | N16 | 78.7° | 86.4° |
| C22 | C21 | C20 | H17 | 118.1° | 120.0° |
| C22 | C21 | C20 | C18 | 73.6° | 72.7° |
| C22 | C21 | C20 | H15 | 47.1° | 167.4° |
| C22 | C21 | C20 | H16 | 165.7° | 47.2° |
| C21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C21 | C22 | H18 | H20 | 120.0° | 120.0° |
| C21 | C22 | H19 | H20 | 120.0° | 120.0° |
| C15 | C21 | C20 | H17 | 121.6° | 119.9° |
| C21 | C15 | N16 | N17 | 18.1° | 1.6° |
| C15 | C21 | C20 | C18 | 46.7° | 47.4° |
| C15 | C21 | C20 | H15 | 167.4° | 72.5° |
| C15 | C21 | C20 | H16 | 74.0° | 167.2° |
| C15 | C21 | C22 | H18 | 180.0° | 60.0° |
| C15 | C21 | C22 | H19 | 60.0° | 180.0° |
| C15 | C21 | C22 | H20 | 60.0° | 60.0° |
| N16 | C15 | C21 | C20 | 44.2° | 33.8° |
| C15 | N16 | N17 | C18 | 3.9° | 15.2° |
| N16 | C15 | C21 | H17 | 165.7° | 153.7° |
| C15 | N16 | N17 | H14 | 176.1° | 164.8° |
| C21 | C20 | C18 | H15 | 120.7° | 120.1° |
| C21 | C20 | C18 | H16 | 120.7° | 119.8° |
| C21 | C20 | C18 | N17 | 24.8° | 35.7° |
| C21 | C20 | C18 | O19 | 154.6° | 144.3° |
| C21 | C20 | H15 | H16 | 117.9° | 120.2° |
| C20 | C21 | C22 | H18 | 54.5° | 179.9° |
| C20 | C21 | C22 | H19 | 65.5° | 59.9° |
| C20 | C21 | C22 | H20 | 174.5° | 60.1° |
| N16 | N17 | C18 | C20 | 0.1° | 4.2° |
| N16 | N17 | C18 | H14 | 180.0° | 180.0° |
| N16 | N17 | C18 | O19 | 179.5° | 175.8° |
| C20 | C18 | N17 | O19 | 179.4° | 180.0° |
| C18 | C20 | H15 | H16 | 117.9° | 120.2° |
| C18 | C20 | C21 | H17 | 168.3° | 167.3° |
| C20 | C18 | N17 | H14 | 179.9° | 175.8° |
| N17 | C18 | C20 | H15 | 145.5° | 84.3° |
| N17 | C18 | C20 | H16 | 95.9° | 155.5° |
| O19 | C18 | C20 | H15 | 33.9° | 95.7° |
| O19 | C18 | C20 | H16 | 84.7° | 24.5° |
| O19 | C18 | N17 | H14 | 0.5° | 4.2° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 58.6° | 59.9° |
| H1 | C01 | C02 | H5 | 58.6° | 180.0° |
| H2 | C01 | C02 | H4 | 61.4° | 180.0° |
| H2 | C01 | C02 | H5 | 178.6° | 60.0° |
| H3 | C01 | C02 | H4 | 178.6° | 60.0° |
| H3 | C01 | C02 | H5 | 61.4° | 60.0° |
| H6 | C04 | C05 | H8 | 59.7° | 180.0° |
| H6 | C04 | C05 | H9 | 60.4° | 59.9° |
| H6 | C04 | C05 | H10 | 179.7° | 60.0° |
| H7 | C04 | C05 | H8 | 59.7° | 60.0° |
| H7 | C04 | C05 | H9 | 179.7° | 180.0° |
| H7 | C04 | C05 | H10 | 60.3° | 60.0° |
| H8 | C05 | H9 | H10 | 120.0° | 120.0° |
| H11 | C07 | C08 | H12 | 0.1° | 0.0° |
| H15 | C20 | C21 | H17 | 71.0° | 47.3° |
| H16 | C20 | C21 | H17 | 47.6° | 72.9° |
| H17 | C21 | C22 | H18 | 64.0° | 59.9° |
| H17 | C21 | C22 | H19 | 176.0° | 60.1° |
| H17 | C21 | C22 | H20 | 56.0° | 179.8° |
| H18 | C22 | H19 | H20 | 120.0° | 119.9° |
