IKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B16 | P11 | sing | 1.88Å | 1.88Å | |
| C15 | P11 | sing | 1.88Å | 1.58Å | |
| C15 | C14 | sing | 1.54Å | 1.54Å | |
| P11 | C06 | sing | 1.87Å | 1.58Å | |
| P11 | C12 | sing | 1.87Å | 1.56Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | doub | 1.38Å | 1.54Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.52Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.53Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C04 | C03 | doub | 1.38Å | 1.52Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.53Å | Aromatic |
| C03 | C07 | sing | 1.51Å | 1.53Å | |
| C07 | CA | sing | 1.53Å | 1.55Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.08Å | 1.08Å | |
| C02 | H15 | sing | 1.08Å | 1.08Å | |
| C04 | H16 | sing | 1.08Å | 1.08Å | |
| C05 | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C07 | H19 | sing | 1.09Å | 1.10Å | |
| B16 | H20 | sing | 1.17Å | 1.20Å | |
| B16 | H21 | sing | 1.17Å | 1.20Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| P11 | H11 | sing | 1.47Å | 47.07Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| B16 | P11 | C15 | 109.8° | 90.4° |
| B16 | P11 | C06 | 108.3° | 120.0° |
| B16 | P11 | C12 | 116.7° | 119.9° |
| P11 | B16 | H20 | 120.0° | 120.0° |
| P11 | B16 | H21 | 120.0° | 120.0° |
| B16 | P11 | H11 | 71.1° | 90.7° |
| P11 | C15 | C14 | 109.4° | 104.3° |
| C15 | P11 | C06 | 112.1° | 90.5° |
| C15 | P11 | C12 | 100.6° | 87.0° |
| P11 | C15 | H7 | 109.5° | 110.2° |
| P11 | C15 | H8 | 109.5° | 110.3° |
| C15 | P11 | H11 | 136.6° | 177.7° |
| C15 | C14 | C13 | 107.3° | 105.4° |
| C15 | C14 | H5 | 110.1° | 110.3° |
| C15 | C14 | H6 | 110.0° | 110.2° |
| C14 | C15 | H7 | 109.5° | 110.4° |
| C14 | C15 | H8 | 109.5° | 110.5° |
| C06 | P11 | C12 | 109.2° | 120.0° |
| P11 | C06 | C05 | 120.7° | 120.0° |
| P11 | C06 | C01 | 121.2° | 120.0° |
| C06 | P11 | H11 | 38.8° | 90.7° |
| P11 | C12 | C13 | 109.3° | 109.7° |
| P11 | C12 | H9 | 109.5° | 109.6° |
| P11 | C12 | H10 | 109.5° | 109.5° |
| C12 | P11 | H11 | 118.0° | 90.7° |
| C14 | C13 | C12 | 105.2° | 110.2° |
| C14 | C13 | H3 | 110.5° | 109.5° |
| C14 | C13 | H4 | 110.5° | 109.4° |
| C13 | C14 | H5 | 110.0° | 110.1° |
| C13 | C14 | H6 | 110.0° | 110.1° |
| C05 | C06 | C01 | 118.1° | 120.0° |
| C06 | C05 | C04 | 122.5° | 120.0° |
| C06 | C05 | H17 | 118.7° | 120.0° |
| C06 | C01 | C02 | 120.0° | 120.0° |
| C06 | C01 | H14 | 120.0° | 120.0° |
| C05 | C04 | C03 | 118.2° | 120.0° |
| C05 | C04 | H16 | 120.9° | 120.0° |
| C04 | C05 | H17 | 118.8° | 120.0° |
| C01 | C02 | C03 | 121.1° | 120.0° |
| C02 | C01 | H14 | 120.0° | 120.0° |
| C01 | C02 | H15 | 119.4° | 120.0° |
| C13 | C12 | H9 | 109.5° | 109.4° |
| C13 | C12 | H10 | 109.5° | 109.3° |
| C12 | C13 | H3 | 110.5° | 109.4° |
| C12 | C13 | H4 | 110.5° | 109.3° |
| C04 | C03 | C02 | 120.1° | 120.0° |
| C04 | C03 | C07 | 121.0° | 120.0° |
| C03 | C04 | H16 | 120.9° | 120.0° |
| C02 | C03 | C07 | 118.9° | 120.0° |
| C03 | C02 | H15 | 119.4° | 120.1° |
| C03 | C07 | CA | 105.7° | 109.5° |
| C03 | C07 | H18 | 110.4° | 109.5° |
| C03 | C07 | H19 | 110.4° | 109.5° |
| C07 | CA | C | 105.4° | 109.5° |
| C07 | CA | N | 111.5° | 109.5° |
| C07 | CA | HA | 109.7° | 109.4° |
| CA | C07 | H18 | 110.4° | 109.4° |
| CA | C07 | H19 | 110.4° | 109.4° |
| C | CA | N | 109.2° | 109.5° |
| CA | C | O | 120.1° | 120.0° |
| C | CA | HA | 110.0° | 109.5° |
| CA | C | OXT | 116.4° | 120.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 111.0° |
| N | CA | HA | 110.9° | 109.4° |
| O | C | OXT | 123.4° | 120.0° |
| H9 | C12 | H10 | 109.5° | 109.3° |
| H3 | C13 | H4 | 109.4° | 109.1° |
| H5 | C14 | H6 | 109.5° | 110.6° |
| H7 | C15 | H8 | 109.4° | 111.0° |
| H2 | N | H | 109.4° | 111.0° |
| H18 | C07 | H19 | 109.5° | 109.5° |
| H20 | B16 | H21 | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| B16 | P11 | C15 | C06 | 120.5° | 120.0° |
| B16 | P11 | C15 | C12 | 123.6° | 120.0° |
| B16 | P11 | C15 | H11 | 83.1° | 118.0° |
| B16 | P11 | C15 | C14 | 146.2° | 77.1° |
| B16 | P11 | C06 | C12 | 128.1° | 177.6° |
| B16 | P11 | C06 | H11 | 16.9° | 91.2° |
| B16 | P11 | C12 | H11 | 81.8° | 91.2° |
| B16 | P11 | C06 | C05 | 147.9° | 107.5° |
| B16 | P11 | C06 | C01 | 34.2° | 73.1° |
| B16 | P11 | C12 | C13 | 147.8° | 62.4° |
| B16 | P11 | C12 | H9 | 92.2° | 57.7° |
| B16 | P11 | C12 | H10 | 27.8° | 177.6° |
| B16 | P11 | C15 | H7 | 26.2° | 164.5° |
| B16 | P11 | C15 | H8 | 93.8° | 41.5° |
| P11 | B16 | H20 | H21 | 180.0° | 180.0° |
| P11 | C15 | C14 | H7 | 120.0° | 118.3° |
| P11 | C15 | C14 | H8 | 120.0° | 118.5° |
| C15 | P11 | C06 | C12 | 110.5° | 86.8° |
| C15 | P11 | C06 | H11 | 138.3° | 178.0° |
| C15 | P11 | C12 | H11 | 159.5° | 179.9° |
| P11 | C15 | C14 | C13 | 8.6° | 48.7° |
| C15 | P11 | C06 | C05 | 26.6° | 161.8° |
| C15 | P11 | C06 | C01 | 155.6° | 17.7° |
| C15 | P11 | C12 | C13 | 29.1° | 26.3° |
| C15 | P11 | C12 | H9 | 149.1° | 146.5° |
| C15 | P11 | C12 | H10 | 90.9° | 93.7° |
| P11 | C15 | C14 | H5 | 128.3° | 167.5° |
| P11 | C15 | C14 | H6 | 111.0° | 70.1° |
| P11 | C15 | H7 | H8 | 120.0° | 122.5° |
| C15 | P11 | B16 | H20 | 113.6° | 180.0° |
| C15 | P11 | B16 | H21 | 66.4° | 0.0° |
| C14 | C15 | P11 | C06 | 93.3° | 162.9° |
| C14 | C15 | P11 | C12 | 22.6° | 42.9° |
| C15 | C14 | C13 | H5 | 119.7° | 118.9° |
| C15 | C14 | C13 | H6 | 119.6° | 118.9° |
| C15 | C14 | C13 | C12 | 9.7° | 29.6° |
| C15 | C14 | C13 | H3 | 129.0° | 90.7° |
| C15 | C14 | C13 | H4 | 109.7° | 149.8° |
| C15 | C14 | H5 | H6 | 121.0° | 122.2° |
| C14 | C15 | H7 | H8 | 120.0° | 122.8° |
| C14 | C15 | P11 | H11 | 130.6° | 40.9° |
| C06 | P11 | C12 | H11 | 41.4° | 91.3° |
| P11 | C06 | C05 | C01 | 177.9° | 179.4° |
| P11 | C06 | C05 | C04 | 179.3° | 180.0° |
| P11 | C06 | C01 | C02 | 178.9° | 180.0° |
| C06 | P11 | C12 | C13 | 89.0° | 115.1° |
| C06 | P11 | C12 | H9 | 31.0° | 124.7° |
| C06 | P11 | C12 | H10 | 151.0° | 4.9° |
| C06 | P11 | C15 | H7 | 146.7° | 44.5° |
| C06 | P11 | C15 | H8 | 26.7° | 78.5° |
| P11 | C06 | C01 | H14 | 1.1° | 0.3° |
| P11 | C06 | C05 | H17 | 0.7° | 0.3° |
| C06 | P11 | B16 | H20 | 123.6° | 89.2° |
| C06 | P11 | B16 | H21 | 56.3° | 90.8° |
| P11 | C12 | C13 | C14 | 25.1° | 2.4° |
| C12 | P11 | C06 | C05 | 84.0° | 74.9° |
| C12 | P11 | C06 | C01 | 93.9° | 104.5° |
| P11 | C12 | C13 | H9 | 120.0° | 120.3° |
| P11 | C12 | C13 | H10 | 120.0° | 120.1° |
| P11 | C12 | H9 | H10 | 120.1° | 120.0° |
| P11 | C12 | C13 | H3 | 144.4° | 122.8° |
| P11 | C12 | C13 | H4 | 94.3° | 117.8° |
| C12 | P11 | C15 | H7 | 97.4° | 75.6° |
| C12 | P11 | C15 | H8 | 142.6° | 161.5° |
| C12 | P11 | B16 | H20 | 0.0° | 93.2° |
| C12 | P11 | B16 | H21 | 180.0° | 86.8° |
| C14 | C13 | C12 | H3 | 119.3° | 120.4° |
| C14 | C13 | C12 | H4 | 119.3° | 120.3° |
| C14 | C13 | C12 | H9 | 145.0° | 122.7° |
| C14 | C13 | C12 | H10 | 94.9° | 117.7° |
| C14 | C13 | H3 | H4 | 121.9° | 119.7° |
| C13 | C14 | H5 | H6 | 121.0° | 121.9° |
| C13 | C14 | C15 | H7 | 111.4° | 69.7° |
| C13 | C14 | C15 | H8 | 128.6° | 167.2° |
| C06 | C05 | C04 | H17 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 1.0° | 0.6° |
| C06 | C05 | C04 | C03 | 0.6° | 0.4° |
| C05 | C06 | C01 | H14 | 179.0° | 179.7° |
| C06 | C05 | C04 | H16 | 179.4° | 179.7° |
| C05 | C06 | P11 | H11 | 164.9° | 16.3° |
| C01 | C06 | C05 | C04 | 1.4° | 0.6° |
| C06 | C01 | C02 | H14 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.2° | 0.4° |
| C06 | C01 | C02 | H15 | 179.8° | 179.7° |
| C01 | C06 | C05 | H17 | 178.6° | 179.7° |
| C01 | C06 | P11 | H11 | 17.3° | 164.3° |
| C05 | C04 | C03 | H16 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.7° | 0.1° |
| C05 | C04 | C03 | C07 | 178.5° | 180.0° |
| C01 | C02 | C03 | C04 | 1.1° | 0.1° |
| C01 | C02 | C03 | H15 | 180.0° | 179.9° |
| C01 | C02 | C03 | C07 | 178.9° | 180.0° |
| C13 | C12 | H9 | H10 | 120.1° | 119.7° |
| C12 | C13 | H3 | H4 | 122.0° | 119.5° |
| C12 | C13 | C14 | H5 | 110.0° | 148.5° |
| C12 | C13 | C14 | H6 | 129.3° | 89.3° |
| C13 | C12 | P11 | H11 | 130.4° | 153.6° |
| C04 | C03 | C02 | C07 | 177.9° | 179.9° |
| C04 | C03 | C07 | CA | 83.3° | 90.0° |
| C04 | C03 | C02 | H15 | 178.9° | 180.0° |
| C03 | C04 | C05 | H17 | 179.4° | 179.9° |
| C04 | C03 | C07 | H18 | 36.1° | 150.1° |
| C04 | C03 | C07 | H19 | 157.3° | 30.0° |
| C02 | C03 | C07 | CA | 94.6° | 89.9° |
| C03 | C02 | C01 | H14 | 179.8° | 180.0° |
| C02 | C03 | C04 | H16 | 179.3° | 180.0° |
| C02 | C03 | C07 | H18 | 146.0° | 30.1° |
| C02 | C03 | C07 | H19 | 24.8° | 150.1° |
| C03 | C07 | CA | H18 | 119.4° | 120.0° |
| C03 | C07 | CA | H19 | 119.4° | 120.0° |
| C03 | C07 | CA | C | 173.8° | 175.0° |
| C03 | C07 | CA | N | 67.8° | 65.0° |
| C03 | C07 | CA | HA | 55.5° | 55.0° |
| C07 | C03 | C02 | H15 | 1.1° | 0.1° |
| C07 | C03 | C04 | H16 | 1.5° | 0.1° |
| C03 | C07 | H18 | H19 | 121.7° | 120.0° |
| C07 | CA | C | N | 119.9° | 120.0° |
| C07 | CA | C | HA | 118.1° | 120.0° |
| C07 | CA | N | HA | 122.5° | 119.9° |
| C07 | CA | C | O | 75.9° | 100.0° |
| C07 | CA | N | H2 | 180.0° | 60.0° |
| C07 | CA | N | H | 60.0° | 63.9° |
| CA | C07 | H18 | H19 | 121.7° | 120.0° |
| C07 | CA | C | OXT | 104.9° | 80.0° |
| C | CA | N | HA | 121.4° | 120.0° |
| CA | C | O | OXT | 179.2° | 180.0° |
| C | CA | N | H2 | 63.9° | 60.1° |
| C | CA | N | H | 56.1° | 176.0° |
| C | CA | C07 | H18 | 54.4° | 65.0° |
| C | CA | C07 | H19 | 66.8° | 55.0° |
| CA | C | OXT | HXT | 179.2° | 180.0° |
| N | CA | C | O | 44.0° | 20.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | C07 | H18 | 172.8° | 55.0° |
| N | CA | C07 | H19 | 51.6° | 175.0° |
| N | CA | C | OXT | 135.3° | 160.0° |
| O | C | CA | HA | 166.0° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| H9 | C12 | C13 | H3 | 95.6° | 116.9° |
| H9 | C12 | C13 | H4 | 25.7° | 2.4° |
| H9 | C12 | P11 | H11 | 10.4° | 33.5° |
| H10 | C12 | C13 | H3 | 24.4° | 2.7° |
| H10 | C12 | C13 | H4 | 145.7° | 122.1° |
| H10 | C12 | P11 | H11 | 109.6° | 86.4° |
| H3 | C13 | C14 | H5 | 9.4° | 28.2° |
| H3 | C13 | C14 | H6 | 111.3° | 150.4° |
| H4 | C13 | C14 | H5 | 130.6° | 91.3° |
| H4 | C13 | C14 | H6 | 10.0° | 30.9° |
| H5 | C14 | C15 | H7 | 8.2° | 49.1° |
| H5 | C14 | C15 | H8 | 111.7° | 74.0° |
| H6 | C14 | C15 | H7 | 128.9° | 171.5° |
| H6 | C14 | C15 | H8 | 9.0° | 48.4° |
| H7 | C15 | P11 | H11 | 109.3° | 77.5° |
| H8 | C15 | P11 | H11 | 10.6° | 159.5° |
| H2 | N | CA | HA | 57.5° | 179.9° |
| H | N | CA | HA | 177.5° | 56.1° |
| HA | CA | C07 | H18 | 63.9° | 175.0° |
| HA | CA | C07 | H19 | 174.9° | 65.0° |
| HA | CA | C | OXT | 13.3° | 40.0° |
| H14 | C01 | C02 | H15 | 0.2° | 0.1° |
| H16 | C04 | C05 | H17 | 0.6° | 0.1° |
| H20 | B16 | P11 | H11 | 112.5° | 2.0° |
| H21 | B16 | P11 | H11 | 67.4° | 178.0° |
