13I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.38Å | 1.48Å | Aromatic |
| C01 | C06 | doub | 1.40Å | 1.53Å | Aromatic |
| C01 | O28 | sing | 1.36Å | 1.37Å | |
| C02 | C03 | doub | 1.39Å | 1.45Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.50Å | Aromatic |
| C03 | O27 | sing | 1.36Å | 1.38Å | |
| C04 | C05 | doub | 1.37Å | 1.49Å | Aromatic |
| C04 | CL | sing | 1.74Å | 1.73Å | |
| C05 | C06 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | C19 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | sing | 1.47Å | 1.49Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C07 | N09 | sing | 1.37Å | 1.43Å | |
| N09 | C10 | sing | 1.48Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | doub | 1.31Å | 1.41Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C17 | C18 | sing | 1.51Å | 1.55Å | |
| C17 | C21 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | O20 | doub | 1.21Å | 1.22Å | |
| C21 | O22 | sing | 1.43Å | 1.24Å | |
| C21 | O23 | sing | 1.43Å | 1.29Å | |
| O23 | C24 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N09 | H09 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.7° | 119.7° |
| C02 | C01 | O28 | 122.1° | 120.1° |
| C01 | C02 | C03 | 118.2° | 120.4° |
| C01 | C02 | H02 | 120.9° | 119.9° |
| C06 | C01 | O28 | 117.1° | 120.2° |
| C01 | C06 | C05 | 120.7° | 119.8° |
| C01 | C06 | C07 | 117.3° | 120.4° |
| C01 | O28 | H28 | 109.5° | 114.0° |
| C02 | C03 | C04 | 120.7° | 119.8° |
| C02 | C03 | O27 | 120.6° | 120.1° |
| C03 | C02 | H02 | 120.9° | 119.8° |
| C04 | C03 | O27 | 118.7° | 120.1° |
| C03 | C04 | C05 | 121.4° | 120.5° |
| C03 | C04 | CL | 119.3° | 119.8° |
| C03 | O27 | H27 | 109.5° | 114.0° |
| C05 | C04 | CL | 119.2° | 119.8° |
| C04 | C05 | C06 | 118.3° | 119.9° |
| C04 | C05 | C19 | 118.9° | 120.3° |
| C06 | C05 | C19 | 122.5° | 119.8° |
| C05 | C06 | C07 | 122.0° | 119.9° |
| C05 | C19 | C18 | 111.5° | 108.8° |
| C05 | C19 | H191 | 108.8° | 109.6° |
| C05 | C19 | H192 | 108.3° | 109.6° |
| C06 | C07 | O08 | 118.8° | 120.8° |
| C06 | C07 | N09 | 119.4° | 118.4° |
| O08 | C07 | N09 | 121.8° | 120.7° |
| C07 | N09 | C10 | 121.7° | 115.9° |
| C07 | N09 | H09 | 119.2° | 122.0° |
| N09 | C10 | C11 | 114.1° | 109.1° |
| C10 | N09 | H09 | 119.1° | 122.1° |
| N09 | C10 | H101 | 108.0° | 109.5° |
| N09 | C10 | H102 | 106.9° | 109.5° |
| C10 | C11 | C12 | 116.8° | 110.4° |
| C11 | C10 | H101 | 108.0° | 109.6° |
| C11 | C10 | H102 | 106.9° | 109.5° |
| C10 | C11 | H111 | 107.1° | 109.4° |
| C10 | C11 | H112 | 105.4° | 109.4° |
| C11 | C12 | C13 | 121.7° | 119.4° |
| C12 | C11 | H111 | 107.1° | 109.3° |
| C12 | C11 | H112 | 105.4° | 109.2° |
| C11 | C12 | H12 | 119.1° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.7° |
| C13 | C12 | H12 | 119.2° | 120.6° |
| C12 | C13 | H13 | 119.4° | 119.3° |
| C13 | C14 | C15 | 117.6° | 109.7° |
| C14 | C13 | H13 | 119.4° | 120.0° |
| C13 | C14 | H141 | 106.8° | 109.4° |
| C13 | C14 | H142 | 105.0° | 109.5° |
| C14 | C15 | C16 | 118.0° | 109.6° |
| C15 | C14 | H141 | 106.9° | 109.4° |
| C15 | C14 | H142 | 105.0° | 109.4° |
| C14 | C15 | H151 | 106.7° | 109.5° |
| C14 | C15 | H152 | 104.8° | 109.4° |
| C15 | C16 | C17 | 115.1° | 109.7° |
| C16 | C15 | H151 | 106.7° | 109.5° |
| C16 | C15 | H152 | 104.8° | 109.5° |
| C15 | C16 | H161 | 107.6° | 109.4° |
| C15 | C16 | H162 | 106.4° | 109.4° |
| C16 | C17 | C18 | 114.9° | 109.3° |
| C16 | C17 | C21 | 117.4° | 109.4° |
| C17 | C16 | H161 | 107.7° | 109.4° |
| C17 | C16 | H162 | 106.4° | 109.5° |
| C16 | C17 | H17 | 100.2° | 109.5° |
| C18 | C17 | C21 | 113.2° | 109.5° |
| C17 | C18 | C19 | 124.7° | 119.7° |
| C17 | C18 | O20 | 115.8° | 120.2° |
| C18 | C17 | H17 | 106.1° | 109.5° |
| C17 | C21 | O22 | 117.3° | 109.5° |
| C17 | C21 | O23 | 120.8° | 109.5° |
| C21 | C17 | H17 | 102.6° | 109.5° |
| C17 | C21 | H21 | 94.3° | 109.5° |
| C19 | C18 | O20 | 119.3° | 120.1° |
| C18 | C19 | H191 | 108.8° | 109.6° |
| C18 | C19 | H192 | 108.4° | 109.5° |
| O22 | C21 | O23 | 116.9° | 109.4° |
| O22 | C21 | H21 | 103.2° | 109.5° |
| C21 | O22 | H22 | 109.5° | 114.0° |
| C21 | O23 | C24 | 116.7° | 114.0° |
| O23 | C21 | H21 | 95.0° | 109.5° |
| O23 | C24 | C25 | 117.3° | 109.5° |
| O23 | C24 | H241 | 106.9° | 109.5° |
| O23 | C24 | H242 | 105.1° | 109.5° |
| C25 | C24 | H241 | 106.9° | 109.5° |
| C25 | C24 | H242 | 105.1° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| H191 | C19 | H192 | 111.1° | 109.7° |
| H101 | C10 | H102 | 113.1° | 109.6° |
| H111 | C11 | H112 | 115.4° | 109.2° |
| H141 | C14 | H142 | 116.1° | 109.4° |
| H151 | C15 | H152 | 116.4° | 109.4° |
| H161 | C16 | H162 | 113.9° | 109.4° |
| H241 | C24 | H242 | 115.9° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.4° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | O28 | 179.0° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.6° |
| C01 | C02 | C03 | O27 | 178.5° | 179.4° |
| C02 | C01 | C06 | C05 | 0.7° | 1.1° |
| C02 | C01 | C06 | C07 | 178.0° | 178.6° |
| C02 | C01 | O28 | H28 | 56.3° | 90.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.2° |
| C01 | C06 | C05 | C04 | 1.0° | 1.9° |
| C01 | C06 | C05 | C07 | 177.3° | 179.7° |
| C01 | C06 | C05 | C19 | 175.0° | 177.6° |
| C01 | C06 | C07 | O08 | 67.9° | 173.7° |
| C01 | C06 | C07 | N09 | 110.7° | 6.3° |
| C06 | C01 | C02 | H02 | 179.8° | 179.8° |
| C06 | C01 | O28 | H28 | 124.7° | 90.3° |
| O28 | C01 | C02 | C03 | 179.2° | 179.6° |
| O28 | C01 | C06 | C05 | 179.7° | 179.2° |
| O28 | C01 | C06 | C07 | 2.9° | 1.1° |
| O28 | C01 | C02 | H02 | 0.8° | 0.5° |
| C02 | C03 | C04 | O27 | 178.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.2° |
| C02 | C03 | C04 | CL | 176.4° | 179.9° |
| C02 | C03 | O27 | H27 | 135.3° | 90.0° |
| C03 | C04 | C05 | CL | 175.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.9° | 1.4° |
| C03 | C04 | C05 | C19 | 175.1° | 178.0° |
| C04 | C03 | C02 | H02 | 179.9° | 179.3° |
| C04 | C03 | O27 | H27 | 46.3° | 90.0° |
| O27 | C03 | C04 | C05 | 178.8° | 179.8° |
| O27 | C03 | C04 | CL | 5.2° | 0.1° |
| O27 | C03 | C02 | H02 | 1.5° | 0.6° |
| C04 | C05 | C06 | C19 | 174.0° | 179.5° |
| C04 | C05 | C06 | C07 | 178.2° | 177.8° |
| C04 | C05 | C19 | C18 | 70.9° | 108.8° |
| C04 | C05 | C19 | H191 | 49.1° | 131.3° |
| C04 | C05 | C19 | H192 | 170.0° | 10.9° |
| CL | C04 | C05 | C06 | 176.8° | 178.7° |
| CL | C04 | C05 | C19 | 8.9° | 1.9° |
| C05 | C06 | C07 | O08 | 109.5° | 6.1° |
| C05 | C06 | C07 | N09 | 72.0° | 174.0° |
| C06 | C05 | C19 | C18 | 103.1° | 71.7° |
| C06 | C05 | C19 | H191 | 136.9° | 48.2° |
| C06 | C05 | C19 | H192 | 16.1° | 168.6° |
| C19 | C05 | C06 | C07 | 7.8° | 2.7° |
| C05 | C19 | C18 | C17 | 178.3° | 171.8° |
| C05 | C19 | C18 | H191 | 120.0° | 119.9° |
| C05 | C19 | C18 | H192 | 119.1° | 119.8° |
| C05 | C19 | C18 | O20 | 5.9° | 8.3° |
| C05 | C19 | H191 | H192 | 119.1° | 120.3° |
| C06 | C07 | O08 | N09 | 178.5° | 179.9° |
| C06 | C07 | N09 | C10 | 173.7° | 176.6° |
| C06 | C07 | N09 | H09 | 6.3° | 3.4° |
| O08 | C07 | N09 | C10 | 4.8° | 3.3° |
| O08 | C07 | N09 | H09 | 175.2° | 176.7° |
| C07 | N09 | C10 | H09 | 180.0° | 180.0° |
| C07 | N09 | C10 | C11 | 172.0° | 32.9° |
| C07 | N09 | C10 | H101 | 52.0° | 87.0° |
| C07 | N09 | C10 | H102 | 70.0° | 152.8° |
| N09 | C10 | C11 | H101 | 120.0° | 119.9° |
| N09 | C10 | C11 | H102 | 118.0° | 119.9° |
| N09 | C10 | C11 | C12 | 52.3° | 107.9° |
| N09 | C10 | H101 | H102 | 118.1° | 120.2° |
| N09 | C10 | C11 | H111 | 172.3° | 131.8° |
| N09 | C10 | C11 | H112 | 64.3° | 12.3° |
| C10 | C11 | C12 | H111 | 120.0° | 120.3° |
| C10 | C11 | C12 | H112 | 116.6° | 120.3° |
| C10 | C11 | C12 | C13 | 106.6° | 150.6° |
| C11 | C10 | N09 | H09 | 8.0° | 147.1° |
| C11 | C10 | H101 | H102 | 118.1° | 120.2° |
| C10 | C11 | H111 | H112 | 117.0° | 119.6° |
| C10 | C11 | C12 | H12 | 73.4° | 28.8° |
| C11 | C12 | C13 | H12 | 180.0° | 179.5° |
| C11 | C12 | C13 | C14 | 172.8° | 179.8° |
| C12 | C11 | C10 | H101 | 67.6° | 12.0° |
| C12 | C11 | C10 | H102 | 170.3° | 132.2° |
| C12 | C11 | H111 | H112 | 117.0° | 119.5° |
| C11 | C12 | C13 | H13 | 7.2° | 0.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.3° |
| C12 | C13 | C14 | C15 | 19.3° | 133.4° |
| C13 | C12 | C11 | H111 | 133.4° | 89.1° |
| C13 | C12 | C11 | H112 | 10.1° | 30.4° |
| C12 | C13 | C14 | H141 | 100.7° | 13.4° |
| C12 | C13 | C14 | H142 | 135.5° | 106.5° |
| C13 | C14 | C15 | H141 | 120.0° | 120.0° |
| C13 | C14 | C15 | H142 | 116.2° | 120.1° |
| C13 | C14 | C15 | C16 | 74.2° | 72.0° |
| C14 | C13 | C12 | H12 | 7.2° | 0.8° |
| C13 | C14 | H141 | H142 | 116.7° | 119.9° |
| C13 | C14 | C15 | H151 | 45.8° | 167.9° |
| C13 | C14 | C15 | H152 | 169.8° | 48.0° |
| C14 | C15 | C16 | H151 | 120.0° | 120.1° |
| C14 | C15 | C16 | H152 | 116.0° | 120.0° |
| C14 | C15 | C16 | C17 | 39.8° | 123.5° |
| C15 | C14 | C13 | H13 | 160.7° | 45.9° |
| C15 | C14 | H141 | H142 | 116.6° | 119.8° |
| C14 | C15 | H151 | H152 | 116.5° | 119.9° |
| C14 | C15 | C16 | H161 | 80.2° | 3.4° |
| C14 | C15 | C16 | H162 | 157.3° | 116.4° |
| C15 | C16 | C17 | H161 | 120.0° | 120.1° |
| C15 | C16 | C17 | H162 | 117.5° | 120.1° |
| C15 | C16 | C17 | C18 | 117.8° | 124.4° |
| C15 | C16 | C17 | C21 | 105.4° | 115.7° |
| C16 | C15 | C14 | H141 | 165.8° | 48.0° |
| C16 | C15 | C14 | H142 | 42.0° | 167.8° |
| C16 | C15 | H151 | H152 | 116.5° | 119.9° |
| C15 | C16 | H161 | H162 | 117.7° | 119.9° |
| C15 | C16 | C17 | H17 | 4.6° | 4.4° |
| C16 | C17 | C18 | C21 | 138.6° | 119.9° |
| C16 | C17 | C18 | H17 | 109.7° | 120.0° |
| C16 | C17 | C21 | H17 | 108.7° | 120.0° |
| C16 | C17 | C18 | C19 | 45.1° | 143.1° |
| C16 | C17 | C18 | O20 | 130.8° | 36.8° |
| C16 | C17 | C21 | O22 | 171.0° | 60.0° |
| C16 | C17 | C21 | O23 | 16.6° | 180.0° |
| C17 | C16 | C15 | H151 | 159.8° | 116.5° |
| C17 | C16 | C15 | H152 | 76.2° | 3.5° |
| C17 | C16 | H161 | H162 | 117.7° | 119.9° |
| C16 | C17 | C21 | H21 | 81.8° | 60.0° |
| C18 | C17 | C21 | H17 | 113.8° | 120.1° |
| C17 | C18 | C19 | O20 | 175.7° | 179.9° |
| C18 | C17 | C21 | O22 | 51.6° | 59.8° |
| C18 | C17 | C21 | O23 | 154.1° | 60.1° |
| C17 | C18 | C19 | H191 | 58.3° | 68.3° |
| C17 | C18 | C19 | H192 | 62.5° | 52.0° |
| C18 | C17 | C16 | H161 | 2.2° | 4.3° |
| C18 | C17 | C16 | H162 | 124.7° | 115.5° |
| C18 | C17 | C21 | H21 | 55.6° | 179.9° |
| C21 | C17 | C18 | C19 | 93.5° | 97.0° |
| C21 | C17 | C18 | O20 | 90.6° | 83.1° |
| C17 | C21 | O22 | O23 | 155.4° | 120.0° |
| C17 | C21 | O22 | H21 | 101.9° | 120.1° |
| C17 | C21 | O23 | H21 | 98.0° | 120.0° |
| C17 | C21 | O23 | C24 | 175.1° | 170.0° |
| C21 | C17 | C16 | H161 | 134.6° | 124.3° |
| C21 | C17 | C16 | H162 | 12.1° | 4.4° |
| C17 | C21 | O22 | H22 | 154.7° | 60.0° |
| C18 | C19 | H191 | H192 | 119.2° | 120.3° |
| C19 | C18 | C17 | H17 | 154.8° | 23.1° |
| O20 | C18 | C19 | H191 | 126.0° | 111.6° |
| O20 | C18 | C19 | H192 | 113.2° | 128.0° |
| O20 | C18 | C17 | H17 | 21.0° | 156.8° |
| O22 | C21 | O23 | H21 | 107.5° | 120.0° |
| O22 | C21 | O23 | C24 | 30.4° | 70.0° |
| O22 | C21 | C17 | H17 | 62.3° | 179.9° |
| C21 | O23 | C24 | C25 | 98.0° | 180.0° |
| O23 | C21 | C17 | H17 | 92.1° | 60.0° |
| O23 | C21 | O22 | H22 | 49.9° | 60.0° |
| C21 | O23 | C24 | H241 | 22.0° | 60.0° |
| C21 | O23 | C24 | H242 | 145.7° | 60.0° |
| O23 | C24 | C25 | H241 | 120.0° | 120.0° |
| O23 | C24 | C25 | H242 | 116.3° | 120.0° |
| C24 | O23 | C21 | H21 | 77.1° | 50.0° |
| O23 | C24 | H241 | H242 | 116.8° | 120.0° |
| O23 | C24 | C25 | H251 | 10.6° | 180.0° |
| O23 | C24 | C25 | H252 | 109.4° | 60.0° |
| O23 | C24 | C25 | H253 | 130.6° | 60.0° |
| C25 | C24 | H241 | H242 | 116.8° | 120.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| H09 | N09 | C10 | H101 | 128.0° | 93.0° |
| H09 | N09 | C10 | H102 | 110.0° | 27.2° |
| H101 | C10 | C11 | H111 | 52.3° | 108.3° |
| H101 | C10 | C11 | H112 | 175.7° | 132.2° |
| H102 | C10 | C11 | H111 | 69.7° | 11.9° |
| H102 | C10 | C11 | H112 | 53.7° | 107.6° |
| H111 | C11 | C12 | H12 | 46.6° | 91.5° |
| H112 | C11 | C12 | H12 | 169.9° | 149.1° |
| H12 | C12 | C13 | H13 | 172.8° | 178.6° |
| H13 | C13 | C14 | H141 | 79.3° | 165.9° |
| H13 | C13 | C14 | H142 | 44.6° | 74.2° |
| H141 | C14 | C15 | H151 | 74.2° | 72.1° |
| H141 | C14 | C15 | H152 | 49.8° | 168.0° |
| H142 | C14 | C15 | H151 | 162.0° | 47.8° |
| H142 | C14 | C15 | H152 | 74.0° | 72.2° |
| H151 | C15 | C16 | H161 | 39.8° | 123.5° |
| H151 | C15 | C16 | H162 | 82.7° | 3.6° |
| H152 | C15 | C16 | H161 | 163.8° | 116.6° |
| H152 | C15 | C16 | H162 | 41.3° | 123.6° |
| H161 | C16 | C17 | H17 | 115.3° | 115.7° |
| H162 | C16 | C17 | H17 | 122.1° | 124.4° |
| H17 | C17 | C21 | H21 | 169.5° | 60.0° |
| H21 | C21 | O22 | H22 | 52.8° | 179.9° |
| H241 | C24 | C25 | H251 | 130.6° | 60.0° |
| H241 | C24 | C25 | H252 | 10.6° | 180.0° |
| H241 | C24 | C25 | H253 | 109.4° | 60.0° |
| H242 | C24 | C25 | H251 | 105.7° | 60.0° |
| H242 | C24 | C25 | H252 | 134.3° | 60.0° |
| H242 | C24 | C25 | H253 | 14.3° | 179.9° |
| H251 | C25 | H252 | H253 | 120.0° | 119.9° |
