MLG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.44Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.10Å | |
| C05 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.10Å | |
| C04 | CL08 | sing | 1.74Å | 1.74Å | |
| C04 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.45Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.10Å | |
| C02 | CL07 | sing | 1.74Å | 1.76Å | |
| C02 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| C01 | O09 | sing | 1.36Å | 1.39Å | |
| O09 | C10 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.65Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C12 | N13 | sing | 1.47Å | 1.37Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N13 | C17 | sing | 1.47Å | 1.48Å | |
| N13 | C14 | sing | 1.47Å | 1.48Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.47Å | 1.38Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | trip | 1.17Å | 1.42Å | |
| C16 | H16 | sing | 1.05Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C01 | 120.6° | 120.0° |
| C05 | C06 | H06 | 118.9° | 120.0° |
| C06 | C05 | C04 | 119.4° | 120.1° |
| C06 | C05 | H05 | 119.7° | 120.0° |
| C01 | C06 | H06 | 120.5° | 120.0° |
| C06 | C01 | C02 | 119.9° | 119.9° |
| C06 | C01 | O09 | 119.3° | 120.0° |
| C04 | C05 | H05 | 120.9° | 120.0° |
| C05 | C04 | CL08 | 119.4° | 120.0° |
| C05 | C04 | C03 | 120.8° | 120.1° |
| CL08 | C04 | C03 | 119.8° | 119.9° |
| C04 | C03 | C02 | 120.0° | 120.0° |
| C04 | C03 | H03 | 118.9° | 120.0° |
| C02 | C03 | H03 | 121.0° | 119.9° |
| C03 | C02 | CL07 | 117.9° | 120.0° |
| C03 | C02 | C01 | 119.3° | 119.9° |
| CL07 | C02 | C01 | 122.8° | 120.0° |
| C02 | C01 | O09 | 120.8° | 120.0° |
| C01 | O09 | C10 | 117.8° | 106.8° |
| O09 | C10 | C11 | 104.9° | 109.5° |
| O09 | C10 | H101 | 113.9° | 109.5° |
| O09 | C10 | H102 | 113.9° | 109.5° |
| C10 | C11 | C12 | 113.0° | 109.5° |
| C10 | C11 | H111 | 110.9° | 109.5° |
| C10 | C11 | H112 | 110.9° | 109.4° |
| C11 | C10 | H101 | 113.9° | 109.4° |
| C11 | C10 | H102 | 113.9° | 109.4° |
| C12 | C11 | H111 | 110.9° | 109.6° |
| C12 | C11 | H112 | 110.9° | 109.4° |
| C11 | C12 | N13 | 109.9° | 109.5° |
| C11 | C12 | H121 | 112.0° | 109.4° |
| C11 | C12 | H122 | 112.1° | 109.5° |
| H111 | C11 | H112 | 99.5° | 109.5° |
| H101 | C10 | H102 | 96.5° | 109.5° |
| N13 | C12 | H121 | 112.0° | 109.5° |
| N13 | C12 | H122 | 112.0° | 109.5° |
| C12 | N13 | C17 | 103.4° | 106.8° |
| C12 | N13 | C14 | 110.3° | 106.7° |
| H121 | C12 | H122 | 98.4° | 109.4° |
| C17 | N13 | C14 | 109.8° | 106.7° |
| N13 | C17 | H171 | 103.4° | 109.5° |
| N13 | C17 | H172 | 114.5° | 109.5° |
| N13 | C17 | H173 | 114.5° | 109.4° |
| N13 | C14 | C15 | 111.6° | 109.5° |
| N13 | C14 | H141 | 111.4° | 109.5° |
| N13 | C14 | H142 | 111.4° | 109.5° |
| H171 | C17 | H172 | 114.4° | 109.5° |
| H171 | C17 | H173 | 114.5° | 109.5° |
| H172 | C17 | H173 | 96.0° | 109.4° |
| C15 | C14 | H141 | 111.4° | 109.4° |
| C15 | C14 | H142 | 111.4° | 109.5° |
| C14 | C15 | C16 | 123.2° | 180.0° |
| H141 | C14 | H142 | 99.0° | 109.4° |
| C15 | C16 | H16 | 180.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C01 | H06 | 180.0° | 180.0° |
| C06 | C05 | C04 | H05 | 180.0° | 179.9° |
| C06 | C05 | C04 | CL08 | 179.9° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C05 | C06 | C01 | C02 | 0.1° | 0.2° |
| C05 | C06 | C01 | O09 | 179.7° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.1° |
| C01 | C06 | C05 | H05 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.5° |
| C06 | C01 | C02 | CL07 | 179.5° | 180.0° |
| C06 | C01 | C02 | O09 | 179.6° | 179.8° |
| C06 | C01 | O09 | C10 | 39.9° | 0.1° |
| H06 | C06 | C05 | C04 | 180.0° | 180.0° |
| H06 | C06 | C05 | H05 | 0.0° | 0.0° |
| H06 | C06 | C01 | C02 | 179.9° | 179.8° |
| H06 | C06 | C01 | O09 | 0.3° | 0.0° |
| C05 | C04 | CL08 | C03 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.3° |
| C05 | C04 | C03 | H03 | 179.9° | 179.9° |
| H05 | C05 | C04 | CL08 | 0.1° | 0.0° |
| H05 | C05 | C04 | C03 | 179.9° | 180.0° |
| CL08 | C04 | C03 | C02 | 179.9° | 179.7° |
| CL08 | C04 | C03 | H03 | 0.1° | 0.1° |
| C04 | C03 | C02 | H03 | 180.0° | 179.6° |
| C04 | C03 | C02 | CL07 | 179.6° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.6° |
| C03 | C02 | CL07 | C01 | 179.6° | 179.5° |
| C03 | C02 | C01 | O09 | 179.7° | 179.7° |
| H03 | C03 | C02 | CL07 | 0.4° | 0.3° |
| H03 | C03 | C02 | C01 | 180.0° | 179.8° |
| CL07 | C02 | C01 | O09 | 0.1° | 0.2° |
| C02 | C01 | O09 | C10 | 140.5° | 179.7° |
| C01 | O09 | C10 | C11 | 179.9° | 180.0° |
| C01 | O09 | C10 | H101 | 54.6° | 60.0° |
| C01 | O09 | C10 | H102 | 54.8° | 60.0° |
| O09 | C10 | C11 | H101 | 125.2° | 120.0° |
| O09 | C10 | C11 | H102 | 125.3° | 120.1° |
| O09 | C10 | C11 | C12 | 179.5° | 180.0° |
| O09 | C10 | C11 | H111 | 55.3° | 59.9° |
| O09 | C10 | C11 | H112 | 54.3° | 60.1° |
| O09 | C10 | H101 | H102 | 119.8° | 120.1° |
| C10 | C11 | C12 | H111 | 125.3° | 120.1° |
| C10 | C11 | C12 | H112 | 125.2° | 119.9° |
| C10 | C11 | H111 | H112 | 116.8° | 119.9° |
| C11 | C10 | H101 | H102 | 119.8° | 119.9° |
| C10 | C11 | C12 | N13 | 138.4° | 180.0° |
| C10 | C11 | C12 | H121 | 13.2° | 60.0° |
| C10 | C11 | C12 | H122 | 96.4° | 59.9° |
| C12 | C11 | H111 | H112 | 116.8° | 120.0° |
| C12 | C11 | C10 | H101 | 54.2° | 60.0° |
| C12 | C11 | C10 | H102 | 55.2° | 59.9° |
| C11 | C12 | N13 | H121 | 125.2° | 120.0° |
| C11 | C12 | N13 | H122 | 125.3° | 120.1° |
| C11 | C12 | H121 | H122 | 118.0° | 120.0° |
| C11 | C12 | N13 | C17 | 179.2° | 66.2° |
| C11 | C12 | N13 | C14 | 63.5° | 180.0° |
| H111 | C11 | C10 | H101 | 179.5° | 60.1° |
| H111 | C11 | C10 | H102 | 70.0° | 179.9° |
| H111 | C11 | C12 | N13 | 96.4° | 59.9° |
| H111 | C11 | C12 | H121 | 138.4° | 60.1° |
| H111 | C11 | C12 | H122 | 28.9° | 180.0° |
| H112 | C11 | C10 | H101 | 71.0° | 179.9° |
| H112 | C11 | C10 | H102 | 179.6° | 60.0° |
| H112 | C11 | C12 | N13 | 13.2° | 60.1° |
| H112 | C11 | C12 | H121 | 112.1° | 179.9° |
| H112 | C11 | C12 | H122 | 138.4° | 60.0° |
| N13 | C12 | H121 | H122 | 117.9° | 120.0° |
| C12 | N13 | C17 | C14 | 117.6° | 113.8° |
| C12 | N13 | C17 | H171 | 180.0° | 179.9° |
| C12 | N13 | C17 | H172 | 54.8° | 60.0° |
| C12 | N13 | C17 | H173 | 54.7° | 60.0° |
| C12 | N13 | C14 | C15 | 173.4° | 180.0° |
| C12 | N13 | C14 | H141 | 61.3° | 60.0° |
| C12 | N13 | C14 | H142 | 48.2° | 60.0° |
| H121 | C12 | N13 | C17 | 53.9° | 53.8° |
| H121 | C12 | N13 | C14 | 171.2° | 60.0° |
| H122 | C12 | N13 | C17 | 55.5° | 173.7° |
| H122 | C12 | N13 | C14 | 61.8° | 59.9° |
| N13 | C17 | H171 | H172 | 125.2° | 120.1° |
| N13 | C17 | H171 | H173 | 125.3° | 120.0° |
| N13 | C17 | H172 | H173 | 120.5° | 120.0° |
| C17 | N13 | C14 | C15 | 73.3° | 66.2° |
| C17 | N13 | C14 | H141 | 51.9° | 173.8° |
| C17 | N13 | C14 | H142 | 161.5° | 53.9° |
| C14 | N13 | C17 | H171 | 62.4° | 66.2° |
| C14 | N13 | C17 | H172 | 172.4° | 53.8° |
| C14 | N13 | C17 | H173 | 62.9° | 173.8° |
| N13 | C14 | C15 | H141 | 125.3° | 120.0° |
| N13 | C14 | C15 | H142 | 125.2° | 120.1° |
| N13 | C14 | H141 | H142 | 117.3° | 120.0° |
| N13 | C14 | C15 | C16 | 179.9° | 34.1° |
| H171 | C17 | H172 | H173 | 120.4° | 119.9° |
| C15 | C14 | H141 | H142 | 117.3° | 119.9° |
| C14 | C15 | C16 | H16 | 165.3° | 173.0° |
| H141 | C14 | C15 | C16 | 54.8° | 85.9° |
| H142 | C14 | C15 | C16 | 54.7° | 154.1° |
