OZ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| O14 | S05 | doub | 1.42Å | 1.48Å | |
| C20 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| O13 | S05 | doub | 1.42Å | 1.47Å | |
| C16 | C17 | sing | 1.48Å | 1.53Å | |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| S05 | C04 | sing | 1.81Å | 1.84Å | |
| S05 | N06 | sing | 1.66Å | 1.76Å | |
| C03 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.56Å | |
| C17 | O19 | doub | 1.21Å | 1.26Å | |
| C17 | O18 | sing | 1.35Å | 1.26Å | |
| N06 | C07 | sing | 1.46Å | 1.50Å | |
| O09 | B08 | sing | 1.42Å | 1.39Å | |
| C07 | B08 | sing | 1.57Å | 1.64Å | |
| C07 | C11 | sing | 1.53Å | 1.56Å | |
| B08 | O10 | sing | 1.42Å | 1.38Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O09 | H091 | sing | 0.97Å | 0.95Å | |
| O10 | H101 | sing | 0.97Å | 0.95Å | |
| O18 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C01 | C02 | 119.9° | 120.1° |
| C01 | C20 | C16 | 119.6° | 119.8° |
| C01 | C20 | H201 | 120.2° | 120.0° |
| C20 | C01 | H011 | 120.1° | 119.9° |
| C01 | C02 | C03 | 120.8° | 120.3° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | 119.6° | 119.8° |
| O14 | S05 | O13 | 99.6° | 121.0° |
| O14 | S05 | C04 | 110.1° | 110.6° |
| O14 | S05 | N06 | 115.5° | 104.3° |
| C20 | C16 | C17 | 121.3° | 120.1° |
| C20 | C16 | C15 | 120.5° | 119.7° |
| C16 | C20 | H201 | 120.2° | 120.1° |
| C02 | C03 | C15 | 118.9° | 120.2° |
| C02 | C03 | C04 | 120.9° | 119.9° |
| C03 | C02 | H021 | 119.6° | 119.9° |
| O13 | S05 | C04 | 107.8° | 110.6° |
| O13 | S05 | N06 | 110.1° | 104.3° |
| C17 | C16 | C15 | 118.2° | 120.2° |
| C16 | C17 | O19 | 118.7° | 120.0° |
| C16 | C17 | O18 | 121.5° | 120.0° |
| C16 | C15 | C03 | 120.3° | 119.8° |
| C16 | C15 | H151 | 119.9° | 120.1° |
| C04 | S05 | N06 | 112.7° | 104.5° |
| S05 | C04 | C03 | 110.0° | 109.5° |
| S05 | C04 | H041 | 109.3° | 109.5° |
| S05 | C04 | H042 | 109.3° | 109.5° |
| S05 | N06 | C07 | 119.7° | 120.0° |
| S05 | N06 | H061 | 106.9° | 120.0° |
| C15 | C03 | C04 | 120.2° | 119.9° |
| C03 | C15 | H151 | 119.8° | 120.1° |
| C03 | C04 | H041 | 109.4° | 109.4° |
| C03 | C04 | H042 | 109.3° | 109.4° |
| O19 | C17 | O18 | 119.8° | 120.0° |
| C17 | O18 | H2 | 109.5° | 116.9° |
| N06 | C07 | B08 | 93.3° | 109.5° |
| N06 | C07 | C11 | 108.7° | 109.5° |
| N06 | C07 | H1 | 114.4° | 109.5° |
| C07 | N06 | H061 | 106.9° | 119.9° |
| O09 | B08 | C07 | 119.6° | 120.0° |
| O09 | B08 | O10 | 107.1° | 120.0° |
| B08 | O09 | H091 | 109.5° | 114.0° |
| B08 | C07 | C11 | 113.3° | 109.4° |
| C07 | B08 | O10 | 113.5° | 120.0° |
| B08 | C07 | H1 | 112.2° | 109.5° |
| C07 | C11 | C12 | 110.6° | 109.5° |
| C11 | C07 | H1 | 113.4° | 109.5° |
| C07 | C11 | H111 | 109.2° | 109.4° |
| C07 | C11 | H112 | 109.2° | 109.5° |
| B08 | O10 | H101 | 109.5° | 114.0° |
| C12 | C11 | H111 | 109.2° | 109.4° |
| C12 | C11 | H112 | 109.2° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H123 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C01 | C02 | H011 | 180.0° | 179.7° |
| C01 | C20 | C16 | H201 | 180.0° | 180.0° |
| C20 | C01 | C02 | C03 | 0.5° | 0.2° |
| C01 | C20 | C16 | C17 | 179.8° | 180.0° |
| C01 | C20 | C16 | C15 | 0.0° | 0.0° |
| C20 | C01 | C02 | H021 | 179.5° | 180.0° |
| C02 | C01 | C20 | C16 | 0.1° | 0.3° |
| C01 | C02 | C03 | H021 | 180.0° | 179.8° |
| C01 | C02 | C03 | C15 | 0.8° | 0.0° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | C01 | C20 | H201 | 179.9° | 179.8° |
| O14 | S05 | O13 | C04 | 114.8° | 131.5° |
| O14 | S05 | O13 | N06 | 121.8° | 116.7° |
| O14 | S05 | C04 | N06 | 130.6° | 111.7° |
| O14 | S05 | C04 | C03 | 70.7° | 68.3° |
| O14 | S05 | N06 | C07 | 154.4° | 178.9° |
| O14 | S05 | C04 | H041 | 49.3° | 51.6° |
| O14 | S05 | C04 | H042 | 169.2° | 171.7° |
| O14 | S05 | N06 | H061 | 84.1° | 1.1° |
| C20 | C16 | C17 | C15 | 179.9° | 180.0° |
| C20 | C16 | C15 | C03 | 0.4° | 0.3° |
| C20 | C16 | C17 | O19 | 131.5° | 180.0° |
| C20 | C16 | C17 | O18 | 49.3° | 0.0° |
| C20 | C16 | C15 | H151 | 179.6° | 180.0° |
| C16 | C20 | C01 | H011 | 179.9° | 180.0° |
| C02 | C03 | C15 | C16 | 0.7° | 0.3° |
| C02 | C03 | C04 | S05 | 92.9° | 90.0° |
| C02 | C03 | C15 | C04 | 179.4° | 180.0° |
| C02 | C03 | C15 | H151 | 179.3° | 179.9° |
| C03 | C02 | C01 | H011 | 179.5° | 180.0° |
| C02 | C03 | C04 | H041 | 27.2° | 150.0° |
| C02 | C03 | C04 | H042 | 147.1° | 30.0° |
| O13 | S05 | C04 | N06 | 121.7° | 111.6° |
| O13 | S05 | C04 | C03 | 36.9° | 68.4° |
| O13 | S05 | N06 | C07 | 42.7° | 51.1° |
| O13 | S05 | C04 | H041 | 157.0° | 171.7° |
| O13 | S05 | C04 | H042 | 83.2° | 51.6° |
| O13 | S05 | N06 | H061 | 164.1° | 128.9° |
| C17 | C16 | C15 | C03 | 179.5° | 179.8° |
| C16 | C17 | O19 | O18 | 179.2° | 180.0° |
| C17 | C16 | C15 | H151 | 0.5° | 0.0° |
| C17 | C16 | C20 | H201 | 0.2° | 0.0° |
| C16 | C17 | O18 | H2 | 179.1° | 180.0° |
| C16 | C15 | C03 | H151 | 180.0° | 179.8° |
| C16 | C15 | C03 | C04 | 179.8° | 179.8° |
| C15 | C16 | C17 | O19 | 48.3° | 0.0° |
| C15 | C16 | C17 | O18 | 130.8° | 180.0° |
| C15 | C16 | C20 | H201 | 180.0° | 180.0° |
| S05 | C04 | C03 | C15 | 87.7° | 90.0° |
| S05 | C04 | C03 | H041 | 120.1° | 120.0° |
| S05 | C04 | C03 | H042 | 120.1° | 120.0° |
| C04 | S05 | N06 | C07 | 77.8° | 64.9° |
| S05 | C04 | H041 | H042 | 119.8° | 120.1° |
| C04 | S05 | N06 | H061 | 43.6° | 115.0° |
| N06 | S05 | C04 | C03 | 158.7° | 180.0° |
| S05 | N06 | C07 | H061 | 121.4° | 179.9° |
| S05 | N06 | C07 | B08 | 170.0° | 150.0° |
| S05 | N06 | C07 | C11 | 74.1° | 90.1° |
| N06 | S05 | C04 | H041 | 81.3° | 60.0° |
| N06 | S05 | C04 | H042 | 38.6° | 60.0° |
| S05 | N06 | C07 | H1 | 53.7° | 29.9° |
| C15 | C03 | C02 | H021 | 179.2° | 179.7° |
| C15 | C03 | C04 | H041 | 152.2° | 30.0° |
| C15 | C03 | C04 | H042 | 32.3° | 150.0° |
| C04 | C03 | C15 | H151 | 0.2° | 0.0° |
| C04 | C03 | C02 | H021 | 0.2° | 0.2° |
| C03 | C04 | H041 | H042 | 119.8° | 119.9° |
| O19 | C17 | O18 | H2 | 0.0° | 0.0° |
| N06 | C07 | B08 | O09 | 25.8° | 60.0° |
| N06 | C07 | B08 | C11 | 112.0° | 120.0° |
| N06 | C07 | B08 | H1 | 118.0° | 120.1° |
| N06 | C07 | C11 | H1 | 128.4° | 120.0° |
| N06 | C07 | B08 | O10 | 102.2° | 120.0° |
| N06 | C07 | C11 | C12 | 37.4° | 180.0° |
| N06 | C07 | C11 | H111 | 157.5° | 60.0° |
| N06 | C07 | C11 | H112 | 82.8° | 60.0° |
| O09 | B08 | C07 | O10 | 127.9° | 180.0° |
| O09 | B08 | C07 | C11 | 137.8° | 180.0° |
| O09 | B08 | C07 | H1 | 92.3° | 60.0° |
| O09 | B08 | O10 | H101 | 180.0° | 0.0° |
| B08 | C07 | C11 | H1 | 129.4° | 120.0° |
| B08 | C07 | C11 | C12 | 64.9° | 60.0° |
| B08 | C07 | C11 | H111 | 55.3° | 180.0° |
| B08 | C07 | C11 | H112 | 175.0° | 60.0° |
| B08 | C07 | N06 | H061 | 68.6° | 29.9° |
| C07 | B08 | O09 | H091 | 180.0° | 0.0° |
| C07 | B08 | O10 | H101 | 45.8° | 180.0° |
| C11 | C07 | B08 | O10 | 9.9° | 0.0° |
| C07 | C11 | C12 | H111 | 120.2° | 119.9° |
| C07 | C11 | C12 | H112 | 120.2° | 120.1° |
| C07 | C11 | H111 | H112 | 119.5° | 120.0° |
| C07 | C11 | C12 | H121 | 180.0° | 60.0° |
| C07 | C11 | C12 | H123 | 60.0° | 60.0° |
| C07 | C11 | C12 | H122 | 60.0° | 180.0° |
| C11 | C07 | N06 | H061 | 47.4° | 90.0° |
| O10 | B08 | C07 | H1 | 139.8° | 120.0° |
| O10 | B08 | O09 | H091 | 49.1° | 180.0° |
| C12 | C11 | C07 | H1 | 165.7° | 60.0° |
| C12 | C11 | H111 | H112 | 119.5° | 120.0° |
| C11 | C12 | H121 | H123 | 120.1° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H123 | H122 | 120.0° | 120.0° |
| H201 | C20 | C01 | H011 | 0.1° | 0.0° |
| H011 | C01 | C02 | H021 | 0.5° | 0.3° |
| H1 | C07 | C11 | H111 | 74.1° | 60.0° |
| H1 | C07 | C11 | H112 | 45.6° | 180.0° |
| H1 | C07 | N06 | H061 | 175.2° | 150.0° |
| H111 | C11 | C12 | H121 | 59.8° | 180.0° |
| H111 | C11 | C12 | H123 | 179.8° | 59.9° |
| H111 | C11 | C12 | H122 | 60.2° | 60.1° |
| H112 | C11 | C12 | H121 | 59.9° | 60.0° |
| H112 | C11 | C12 | H123 | 60.2° | 180.0° |
| H112 | C11 | C12 | H122 | 179.8° | 60.0° |
| H121 | C12 | H123 | H122 | 120.0° | 119.9° |
