7NT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.50Å | |
| C02 | C03 | sing | 1.51Å | 1.56Å | |
| C03 | O04 | doub | 1.21Å | 1.16Å | |
| C03 | N05 | sing | 1.35Å | 1.42Å | |
| N05 | C06 | sing | 1.39Å | 1.44Å | |
| C06 | N07 | doub | 1.33Å | 1.41Å | Aromatic |
| C06 | N20 | sing | 1.32Å | 1.38Å | Aromatic |
| N07 | C08 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.50Å | |
| C08 | C15 | doub | 1.42Å | 1.43Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.49Å | |
| N09 | C14 | sing | 1.47Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | O12 | sing | 1.43Å | 1.40Å | |
| O12 | C13 | sing | 1.43Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C15 | C16 | sing | 1.45Å | 1.46Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.32Å | 1.28Å | Aromatic |
| C17 | S18 | sing | 1.75Å | 1.74Å | Aromatic |
| S18 | C19 | sing | 1.76Å | 1.80Å | Aromatic |
| C19 | N20 | doub | 1.34Å | 1.37Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | 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 | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.2° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.5° | 109.5° |
| C02 | C03 | O04 | 118.9° | 119.9° |
| C02 | C03 | N05 | 120.4° | 120.0° |
| C03 | C02 | H021 | 109.6° | 109.4° |
| C03 | C02 | H022 | 109.6° | 109.5° |
| O04 | C03 | N05 | 120.7° | 120.0° |
| C03 | N05 | C06 | 123.2° | 120.0° |
| C03 | N05 | H051 | 118.4° | 120.0° |
| N05 | C06 | N07 | 117.9° | 119.0° |
| N05 | C06 | N20 | 120.9° | 119.0° |
| C06 | N05 | H051 | 118.4° | 120.0° |
| N07 | C06 | N20 | 121.2° | 122.0° |
| C06 | N07 | C08 | 121.1° | 121.1° |
| C06 | N20 | C19 | 117.1° | 121.0° |
| N07 | C08 | N09 | 121.5° | 120.5° |
| N07 | C08 | C15 | 121.2° | 119.1° |
| N09 | C08 | C15 | 117.3° | 120.5° |
| C08 | N09 | C10 | 121.2° | 111.0° |
| C08 | N09 | C14 | 119.1° | 111.0° |
| C08 | C15 | C16 | 136.1° | 130.4° |
| C08 | C15 | C19 | 115.0° | 117.6° |
| C10 | N09 | C14 | 104.8° | 110.7° |
| N09 | C10 | C11 | 107.1° | 109.3° |
| N09 | C10 | H101 | 110.0° | 109.5° |
| N09 | C10 | H102 | 110.0° | 109.5° |
| N09 | C14 | C13 | 108.8° | 109.3° |
| N09 | C14 | H141 | 109.6° | 109.5° |
| N09 | C14 | H142 | 109.6° | 109.4° |
| C10 | C11 | O12 | 112.3° | 109.3° |
| C11 | C10 | H101 | 110.0° | 109.5° |
| C11 | C10 | H102 | 110.1° | 109.5° |
| C10 | C11 | H111 | 108.8° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.6° |
| C11 | O12 | C13 | 113.8° | 113.7° |
| O12 | C11 | H111 | 108.7° | 109.5° |
| O12 | C11 | H112 | 108.7° | 109.5° |
| O12 | C13 | C14 | 112.6° | 109.3° |
| O12 | C13 | H131 | 108.7° | 109.5° |
| O12 | C13 | H132 | 108.7° | 109.5° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | H141 | 109.6° | 109.5° |
| C13 | C14 | H142 | 109.6° | 109.5° |
| C16 | C15 | C19 | 108.9° | 112.0° |
| C15 | C16 | C17 | 118.8° | 114.8° |
| C15 | C16 | H161 | 120.6° | 122.6° |
| C15 | C19 | S18 | 108.9° | 109.6° |
| C15 | C19 | N20 | 124.4° | 119.2° |
| C16 | C17 | S18 | 111.1° | 111.4° |
| C17 | C16 | H161 | 120.6° | 122.5° |
| C16 | C17 | H171 | 124.4° | 124.3° |
| C17 | S18 | C19 | 92.3° | 92.2° |
| S18 | C17 | H171 | 124.4° | 124.3° |
| S18 | C19 | N20 | 126.7° | 131.2° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.0° | 120.0° |
| C01 | C02 | C03 | H022 | 119.9° | 120.1° |
| C01 | C02 | C03 | O04 | 43.7° | 0.0° |
| C01 | C02 | C03 | N05 | 135.2° | 180.0° |
| 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 | H021 | H022 | 120.1° | 120.1° |
| C02 | C03 | O04 | N05 | 178.9° | 180.0° |
| C02 | C03 | N05 | C06 | 179.8° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.1° |
| C03 | C02 | H021 | H022 | 120.2° | 120.0° |
| C02 | C03 | N05 | H051 | 0.3° | 0.0° |
| O04 | C03 | N05 | C06 | 1.4° | 0.0° |
| O04 | C03 | C02 | H021 | 76.3° | 120.0° |
| O04 | C03 | C02 | H022 | 163.6° | 120.1° |
| O04 | C03 | N05 | H051 | 178.6° | 180.0° |
| C03 | N05 | C06 | H051 | 180.0° | 180.0° |
| C03 | N05 | C06 | N07 | 98.4° | 180.0° |
| C03 | N05 | C06 | N20 | 80.6° | 0.3° |
| N05 | C03 | C02 | H021 | 104.8° | 60.0° |
| N05 | C03 | C02 | H022 | 15.2° | 59.9° |
| N05 | C06 | N07 | N20 | 179.0° | 179.7° |
| N05 | C06 | N07 | C08 | 179.4° | 180.0° |
| N05 | C06 | N20 | C19 | 179.6° | 179.8° |
| C06 | N07 | C08 | N09 | 178.9° | 180.0° |
| C06 | N07 | C08 | C15 | 0.3° | 0.0° |
| N07 | C06 | N20 | C19 | 0.6° | 0.5° |
| N07 | C06 | N05 | H051 | 81.6° | 0.0° |
| N20 | C06 | N07 | C08 | 0.4° | 0.2° |
| C06 | N20 | C19 | C15 | 0.2° | 0.5° |
| C06 | N20 | C19 | S18 | 179.6° | 179.8° |
| N20 | C06 | N05 | H051 | 99.4° | 179.8° |
| N07 | C08 | N09 | C15 | 178.7° | 180.0° |
| N07 | C08 | N09 | C10 | 127.2° | 0.0° |
| N07 | C08 | N09 | C14 | 5.5° | 123.6° |
| N07 | C08 | C15 | C16 | 179.9° | 180.0° |
| N07 | C08 | C15 | C19 | 0.6° | 0.0° |
| C08 | N09 | C10 | C14 | 138.4° | 123.8° |
| C08 | N09 | C10 | C11 | 156.6° | 177.6° |
| C08 | N09 | C14 | C13 | 157.7° | 177.6° |
| N09 | C08 | C15 | C16 | 1.2° | 0.0° |
| N09 | C08 | C15 | C19 | 179.3° | 180.0° |
| C08 | N09 | C10 | H101 | 37.0° | 57.7° |
| C08 | N09 | C10 | H102 | 83.7° | 62.4° |
| C08 | N09 | C14 | H141 | 82.4° | 62.4° |
| C08 | N09 | C14 | H142 | 37.8° | 57.7° |
| C15 | C08 | N09 | C10 | 54.1° | 180.0° |
| C15 | C08 | N09 | C14 | 173.2° | 56.4° |
| C08 | C15 | C16 | C19 | 179.6° | 180.0° |
| C08 | C15 | C16 | C17 | 179.7° | 180.0° |
| C08 | C15 | C19 | S18 | 179.8° | 180.0° |
| C08 | C15 | C19 | N20 | 0.3° | 0.2° |
| C08 | C15 | C16 | H161 | 0.4° | 0.0° |
| N09 | C10 | C11 | H101 | 119.6° | 119.9° |
| N09 | C10 | C11 | H102 | 119.6° | 120.0° |
| N09 | C10 | C11 | O12 | 61.6° | 56.9° |
| C10 | N09 | C14 | C13 | 62.9° | 58.6° |
| N09 | C10 | H101 | H102 | 121.1° | 120.1° |
| N09 | C10 | C11 | H111 | 58.9° | 63.1° |
| N09 | C10 | C11 | H112 | 178.0° | 176.8° |
| C10 | N09 | C14 | H141 | 57.0° | 61.4° |
| C10 | N09 | C14 | H142 | 177.2° | 178.5° |
| C14 | N09 | C10 | C11 | 64.9° | 58.6° |
| N09 | C14 | C13 | O12 | 55.9° | 56.8° |
| N09 | C14 | C13 | H141 | 119.9° | 119.9° |
| N09 | C14 | C13 | H142 | 119.9° | 119.9° |
| C14 | N09 | C10 | H101 | 175.4° | 178.5° |
| C14 | N09 | C10 | H102 | 54.7° | 61.4° |
| N09 | C14 | C13 | H131 | 64.5° | 63.1° |
| N09 | C14 | C13 | H132 | 176.4° | 176.8° |
| N09 | C14 | H141 | H142 | 120.3° | 120.0° |
| C10 | C11 | O12 | H111 | 120.5° | 119.9° |
| C10 | C11 | O12 | H112 | 120.5° | 120.0° |
| C10 | C11 | O12 | C13 | 53.6° | 58.7° |
| C11 | C10 | H101 | H102 | 121.1° | 120.1° |
| C10 | C11 | H111 | H112 | 118.7° | 120.1° |
| C11 | O12 | C13 | C14 | 50.6° | 58.6° |
| O12 | C11 | C10 | H101 | 178.8° | 176.8° |
| O12 | C11 | C10 | H102 | 58.1° | 63.1° |
| O12 | C11 | H111 | H112 | 118.7° | 120.1° |
| C11 | O12 | C13 | H131 | 69.9° | 61.3° |
| C11 | O12 | C13 | H132 | 171.0° | 178.6° |
| O12 | C13 | C14 | H131 | 120.5° | 119.9° |
| O12 | C13 | C14 | H132 | 120.5° | 119.9° |
| C13 | O12 | C11 | H111 | 66.9° | 61.3° |
| C13 | O12 | C11 | H112 | 174.1° | 178.7° |
| O12 | C13 | H131 | H132 | 118.6° | 120.2° |
| O12 | C13 | C14 | H141 | 64.0° | 63.1° |
| O12 | C13 | C14 | H142 | 175.8° | 176.7° |
| C14 | C13 | H131 | H132 | 118.6° | 120.1° |
| C13 | C14 | H141 | H142 | 120.3° | 120.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | S18 | 0.0° | 0.0° |
| C16 | C15 | C19 | S18 | 0.1° | 0.0° |
| C16 | C15 | C19 | N20 | 180.0° | 179.8° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C19 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C19 | S18 | C17 | 0.1° | 0.0° |
| C15 | C19 | S18 | N20 | 179.8° | 179.8° |
| C19 | C15 | C16 | H161 | 179.9° | 180.0° |
| C16 | C17 | S18 | H171 | 180.0° | 180.0° |
| C16 | C17 | S18 | C19 | 0.1° | 0.0° |
| C17 | S18 | C19 | N20 | 180.0° | 179.7° |
| S18 | C17 | C16 | H161 | 180.0° | 179.9° |
| C19 | S18 | C17 | H171 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H021 | 60.0° | 60.1° |
| H1 | C01 | C02 | H022 | 60.0° | 60.0° |
| H2 | C01 | C02 | H021 | 60.0° | 60.0° |
| H2 | C01 | C02 | H022 | 179.9° | 180.0° |
| H3 | C01 | C02 | H021 | 180.0° | 180.0° |
| H3 | C01 | C02 | H022 | 60.0° | 60.0° |
| H101 | C10 | C11 | H111 | 60.7° | 56.8° |
| H101 | C10 | C11 | H112 | 58.4° | 63.3° |
| H102 | C10 | C11 | H111 | 178.5° | 176.9° |
| H102 | C10 | C11 | H112 | 62.4° | 56.8° |
| H131 | C13 | C14 | H141 | 175.6° | 177.0° |
| H131 | C13 | C14 | H142 | 55.4° | 56.8° |
| H132 | C13 | C14 | H141 | 56.5° | 56.8° |
| H132 | C13 | C14 | H142 | 63.7° | 63.3° |
| H161 | C16 | C17 | H171 | 0.0° | 0.1° |
