Q53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C04 | sing | 1.51Å | 1.53Å | |
| O20 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | N18 | sing | 1.35Å | 1.46Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N18 | C14 | sing | 1.46Å | 1.46Å | |
| O21 | C15 | doub | 1.21Å | 1.19Å | |
| C07 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | S24 | sing | 1.82Å | 1.81Å | |
| C03 | N19 | sing | 1.47Å | 1.46Å | |
| S24 | C06 | sing | 1.82Å | 1.80Å | |
| C06 | C08 | sing | 1.50Å | 1.52Å | |
| N19 | C10 | sing | 1.39Å | 1.46Å | |
| C10 | C08 | doub | 1.31Å | 1.34Å | |
| C10 | C16 | sing | 1.48Å | 1.54Å | |
| C08 | C01 | sing | 1.51Å | 1.53Å | |
| O22 | C16 | doub | 1.21Å | 1.26Å | |
| C16 | O23 | sing | 1.35Å | 1.26Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 1.01Å | 1.00Å | |
| N17 | H18 | sing | 1.01Å | 1.00Å | |
| N18 | H20 | sing | 0.97Å | 1.00Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C15 | O1 | sing | 1.34Å | 1.37Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C12 | C13 | 109.2° | 109.5° |
| N17 | C12 | C04 | 110.1° | 109.5° |
| N17 | C12 | H15 | 109.9° | 109.5° |
| C12 | N17 | H17 | 109.5° | 111.0° |
| C12 | N17 | H18 | 109.5° | 111.0° |
| C13 | C12 | C04 | 109.8° | 109.4° |
| C12 | C13 | O20 | 119.7° | 120.0° |
| C12 | C13 | N18 | 120.0° | 120.0° |
| C13 | C12 | H15 | 108.9° | 109.5° |
| C12 | C04 | C05 | 119.7° | 120.0° |
| C12 | C04 | C02 | 120.1° | 120.0° |
| C04 | C12 | H15 | 108.9° | 109.5° |
| O20 | C13 | N18 | 120.3° | 120.0° |
| C13 | N18 | C14 | 120.5° | 120.0° |
| C13 | N18 | H20 | 119.8° | 120.0° |
| C05 | C04 | C02 | 120.1° | 119.9° |
| C04 | C05 | C07 | 119.9° | 120.0° |
| C04 | C05 | H8 | 120.0° | 120.0° |
| C04 | C02 | C11 | 119.9° | 120.0° |
| C04 | C02 | H6 | 120.1° | 119.9° |
| C05 | C07 | C09 | 120.0° | 120.0° |
| C07 | C05 | H8 | 120.0° | 120.0° |
| C05 | C07 | H11 | 120.0° | 120.0° |
| C02 | C11 | C09 | 120.0° | 120.0° |
| C11 | C02 | H6 | 120.1° | 120.0° |
| C02 | C11 | H14 | 120.0° | 120.0° |
| N18 | C14 | C15 | 108.7° | 109.5° |
| N18 | C14 | C03 | 113.3° | 109.5° |
| N18 | C14 | H16 | 109.5° | 109.4° |
| C14 | N18 | H20 | 119.8° | 120.0° |
| O21 | C15 | C14 | 120.6° | 120.0° |
| O21 | C15 | O1 | 133.7° | 120.0° |
| C07 | C09 | C11 | 120.1° | 120.0° |
| C09 | C07 | H11 | 120.0° | 120.0° |
| C07 | C09 | H13 | 120.0° | 120.1° |
| C11 | C09 | H13 | 120.0° | 119.9° |
| C09 | C11 | H14 | 120.0° | 120.0° |
| C15 | C14 | C03 | 108.2° | 109.5° |
| C15 | C14 | H16 | 108.5° | 109.5° |
| C14 | C15 | O1 | 104.0° | 120.0° |
| C14 | C03 | S24 | 111.8° | 109.9° |
| C14 | C03 | N19 | 109.9° | 109.8° |
| C14 | C03 | H7 | 109.0° | 110.0° |
| C03 | C14 | H16 | 108.5° | 109.5° |
| S24 | C03 | N19 | 110.1° | 107.2° |
| C03 | S24 | C06 | 106.7° | 101.1° |
| S24 | C03 | H7 | 106.0° | 109.9° |
| C03 | N19 | C10 | 128.0° | 120.9° |
| N19 | C03 | H7 | 110.0° | 110.0° |
| C03 | N19 | H21 | 104.7° | 119.5° |
| S24 | C06 | C08 | 112.5° | 109.3° |
| S24 | C06 | H9 | 108.7° | 109.2° |
| S24 | C06 | H10 | 108.7° | 109.9° |
| C06 | C08 | C10 | 122.6° | 125.7° |
| C06 | C08 | C01 | 112.1° | 117.2° |
| C08 | C06 | H9 | 108.7° | 109.4° |
| C08 | C06 | H10 | 108.7° | 109.5° |
| N19 | C10 | C08 | 123.1° | 127.2° |
| N19 | C10 | C16 | 110.5° | 116.4° |
| C10 | N19 | H21 | 104.7° | 119.6° |
| C08 | C10 | C16 | 123.5° | 116.4° |
| C10 | C08 | C01 | 121.8° | 117.2° |
| C10 | C16 | O22 | 117.7° | 120.0° |
| C10 | C16 | O23 | 124.7° | 120.0° |
| C08 | C01 | H3 | 109.5° | 109.5° |
| C08 | C01 | H4 | 109.4° | 109.4° |
| C08 | C01 | H5 | 109.5° | 109.4° |
| O22 | C16 | O23 | 117.6° | 120.0° |
| C16 | O23 | H23 | 109.5° | 116.9° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H17 | N17 | H18 | 109.5° | 111.0° |
| C15 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C12 | C13 | C04 | 120.9° | 120.0° |
| N17 | C12 | C13 | H15 | 120.0° | 120.0° |
| N17 | C12 | C04 | H15 | 120.5° | 120.1° |
| N17 | C12 | C13 | O20 | 18.0° | 19.9° |
| N17 | C12 | C13 | N18 | 162.0° | 160.0° |
| N17 | C12 | C04 | C05 | 129.6° | 140.0° |
| N17 | C12 | C04 | C02 | 50.7° | 39.9° |
| C12 | N17 | H17 | H18 | 120.0° | 124.0° |
| C13 | C12 | C04 | H15 | 119.1° | 120.0° |
| C12 | C13 | O20 | N18 | 180.0° | 180.0° |
| C13 | C12 | C04 | C05 | 110.0° | 100.0° |
| C13 | C12 | C04 | C02 | 69.6° | 80.0° |
| C12 | C13 | N18 | C14 | 179.2° | 180.0° |
| C13 | C12 | N17 | H17 | 180.0° | 60.0° |
| C13 | C12 | N17 | H18 | 60.0° | 64.0° |
| C12 | C13 | N18 | H20 | 0.8° | 0.0° |
| C04 | C12 | C13 | O20 | 102.8° | 100.0° |
| C04 | C12 | C13 | N18 | 77.2° | 80.0° |
| C12 | C04 | C05 | C02 | 179.7° | 180.0° |
| C12 | C04 | C05 | C07 | 179.9° | 180.0° |
| C12 | C04 | C02 | C11 | 179.9° | 179.9° |
| C12 | C04 | C02 | H6 | 0.0° | 0.4° |
| C12 | C04 | C05 | H8 | 0.1° | 0.0° |
| C04 | C12 | N17 | H17 | 59.3° | 60.0° |
| C04 | C12 | N17 | H18 | 60.7° | 176.0° |
| O20 | C13 | N18 | C14 | 0.8° | 0.0° |
| O20 | C13 | C12 | H15 | 138.1° | 140.0° |
| O20 | C13 | N18 | H20 | 179.2° | 180.0° |
| C13 | N18 | C14 | H20 | 180.0° | 180.0° |
| C13 | N18 | C14 | C15 | 136.4° | 85.0° |
| C13 | N18 | C14 | C03 | 103.3° | 155.0° |
| N18 | C13 | C12 | H15 | 42.0° | 40.0° |
| C13 | N18 | C14 | H16 | 18.0° | 35.0° |
| C04 | C05 | C07 | H8 | 180.0° | 180.0° |
| C05 | C04 | C02 | C11 | 0.3° | 0.1° |
| C04 | C05 | C07 | C09 | 0.1° | 0.0° |
| C05 | C04 | C02 | H6 | 179.7° | 179.7° |
| C04 | C05 | C07 | H11 | 179.9° | 179.9° |
| C05 | C04 | C12 | H15 | 9.1° | 20.0° |
| C02 | C04 | C05 | C07 | 0.3° | 0.1° |
| C04 | C02 | C11 | H6 | 180.0° | 179.5° |
| C04 | C02 | C11 | C09 | 0.1° | 0.2° |
| C02 | C04 | C05 | H8 | 179.7° | 180.0° |
| C04 | C02 | C11 | H14 | 179.9° | 179.7° |
| C02 | C04 | C12 | H15 | 171.2° | 160.0° |
| C05 | C07 | C09 | H11 | 180.0° | 179.9° |
| C05 | C07 | C09 | C11 | 0.0° | 0.1° |
| C05 | C07 | C09 | H13 | 180.0° | 179.9° |
| C02 | C11 | C09 | C07 | 0.0° | 0.1° |
| C02 | C11 | C09 | H14 | 180.0° | 179.8° |
| C02 | C11 | C09 | H13 | 180.0° | 179.9° |
| N18 | C14 | C15 | O21 | 5.8° | 0.0° |
| N18 | C14 | C15 | C03 | 123.4° | 120.0° |
| N18 | C14 | C15 | H16 | 119.0° | 120.0° |
| N18 | C14 | C03 | H16 | 121.8° | 120.0° |
| N18 | C14 | C03 | S24 | 34.3° | 60.0° |
| N18 | C14 | C03 | N19 | 88.3° | 177.7° |
| N18 | C14 | C03 | H7 | 151.1° | 61.1° |
| N18 | C14 | C15 | O1 | 161.5° | 180.0° |
| O21 | C15 | C14 | O1 | 167.2° | 180.0° |
| O21 | C15 | C14 | C03 | 117.7° | 120.0° |
| O21 | C15 | C14 | H16 | 124.7° | 120.0° |
| O21 | C15 | O1 | H1 | 0.0° | 0.0° |
| C07 | C09 | C11 | H13 | 180.0° | 180.0° |
| C09 | C07 | C05 | H8 | 179.9° | 180.0° |
| C07 | C09 | C11 | H14 | 179.9° | 179.7° |
| C09 | C11 | C02 | H6 | 179.9° | 179.7° |
| C11 | C09 | C07 | H11 | 180.0° | 180.0° |
| C15 | C14 | C03 | H16 | 117.6° | 120.0° |
| C15 | C14 | C03 | S24 | 154.9° | 60.0° |
| C15 | C14 | C03 | N19 | 32.4° | 57.7° |
| C15 | C14 | C03 | H7 | 88.3° | 178.9° |
| C15 | C14 | N18 | H20 | 43.7° | 95.0° |
| C14 | C15 | O1 | H1 | 164.8° | 180.0° |
| C14 | C03 | S24 | N19 | 122.4° | 119.3° |
| C14 | C03 | S24 | H7 | 118.7° | 121.2° |
| C14 | C03 | N19 | H7 | 120.1° | 121.2° |
| C14 | C03 | S24 | C06 | 87.0° | 175.7° |
| C14 | C03 | N19 | C10 | 95.6° | 164.1° |
| C03 | C14 | N18 | H20 | 76.7° | 25.0° |
| C14 | C03 | N19 | H21 | 26.8° | 15.9° |
| C03 | C14 | C15 | O1 | 75.1° | 60.0° |
| S24 | C03 | N19 | H7 | 116.4° | 119.4° |
| C03 | S24 | C06 | C08 | 39.9° | 45.5° |
| S24 | C03 | N19 | C10 | 27.9° | 44.7° |
| C03 | S24 | C06 | H9 | 160.3° | 165.2° |
| C03 | S24 | C06 | H10 | 80.6° | 74.7° |
| S24 | C03 | C14 | H16 | 87.5° | 180.0° |
| S24 | C03 | N19 | H21 | 150.4° | 135.3° |
| N19 | C03 | S24 | C06 | 35.5° | 56.4° |
| C03 | N19 | C10 | H21 | 122.4° | 180.0° |
| C03 | N19 | C10 | C08 | 19.9° | 14.8° |
| C03 | N19 | C10 | C16 | 178.8° | 165.5° |
| N19 | C03 | C14 | H16 | 149.9° | 62.3° |
| S24 | C06 | C08 | H9 | 120.5° | 119.5° |
| S24 | C06 | C08 | H10 | 120.5° | 120.4° |
| S24 | C06 | C08 | C10 | 35.7° | 21.7° |
| S24 | C06 | C08 | C01 | 165.1° | 158.3° |
| C06 | S24 | C03 | H7 | 154.4° | 63.1° |
| S24 | C06 | H9 | H10 | 118.6° | 120.4° |
| C06 | C08 | C10 | N19 | 23.1° | 1.2° |
| C06 | C08 | C10 | C01 | 157.3° | 179.9° |
| C06 | C08 | C10 | C16 | 178.0° | 179.1° |
| C06 | C08 | C01 | H3 | 180.0° | 95.3° |
| C06 | C08 | C01 | H4 | 60.0° | 24.7° |
| C06 | C08 | C01 | H5 | 60.0° | 144.7° |
| C08 | C06 | H9 | H10 | 118.6° | 120.1° |
| N19 | C10 | C08 | C16 | 158.9° | 179.7° |
| N19 | C10 | C08 | C01 | 179.6° | 178.9° |
| N19 | C10 | C16 | O22 | 25.8° | 90.1° |
| N19 | C10 | C16 | O23 | 152.7° | 90.0° |
| C10 | N19 | C03 | H7 | 144.3° | 74.7° |
| C08 | C10 | C16 | O22 | 173.0° | 90.2° |
| C08 | C10 | C16 | O23 | 8.5° | 89.7° |
| C10 | C08 | C01 | H3 | 20.5° | 84.6° |
| C10 | C08 | C01 | H4 | 140.6° | 155.4° |
| C10 | C08 | C01 | H5 | 99.5° | 35.4° |
| C10 | C08 | C06 | H9 | 156.1° | 141.3° |
| C10 | C08 | C06 | H10 | 84.8° | 98.7° |
| C08 | C10 | N19 | H21 | 142.4° | 165.2° |
| C16 | C10 | C08 | C01 | 20.7° | 0.8° |
| C10 | C16 | O22 | O23 | 178.6° | 180.0° |
| C16 | C10 | N19 | H21 | 56.4° | 14.5° |
| C10 | C16 | O23 | H23 | 178.5° | 180.0° |
| C08 | C01 | H3 | H4 | 120.0° | 120.0° |
| C08 | C01 | H3 | H5 | 120.0° | 120.0° |
| C08 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C08 | C06 | H9 | 44.6° | 38.8° |
| C01 | C08 | C06 | H10 | 74.4° | 81.2° |
| O22 | C16 | O23 | H23 | 0.0° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C02 | C11 | H14 | 0.1° | 0.1° |
| H7 | C03 | C14 | H16 | 29.3° | 58.9° |
| H7 | C03 | N19 | H21 | 93.2° | 105.3° |
| H8 | C05 | C07 | H11 | 0.1° | 0.1° |
| H11 | C07 | C09 | H13 | 0.0° | 0.0° |
| H13 | C09 | C11 | H14 | 0.1° | 0.3° |
| H15 | C12 | N17 | H17 | 60.6° | 180.0° |
| H15 | C12 | N17 | H18 | 179.4° | 56.0° |
| H16 | C14 | N18 | H20 | 162.0° | 145.0° |
| H16 | C14 | C15 | O1 | 42.5° | 60.0° |
