M79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| N18 | C19 | sing | 1.35Å | 1.47Å | |
| N18 | C17 | sing | 1.46Å | 1.46Å | |
| C19 | O21 | doub | 1.21Å | 1.21Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | N11 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | N11 | sing | 1.47Å | 1.49Å | |
| N11 | C10 | sing | 1.35Å | 1.47Å | |
| C23 | C02 | sing | 1.53Å | 1.52Å | |
| C10 | O22 | doub | 1.21Å | 1.18Å | |
| C10 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | N03 | sing | 1.46Å | 1.47Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| N03 | C04 | sing | 1.40Å | 1.45Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | 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 | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| C20 | CL1 | sing | 1.80Å | 35.57Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N18 | 116.8° | 120.0° |
| C20 | C19 | O21 | 119.9° | 120.0° |
| C19 | C20 | H203 | 121.5° | 109.5° |
| C19 | C20 | H202 | 121.5° | 109.5° |
| C19 | C20 | CL1 | 50.2° | 109.5° |
| C19 | N18 | C17 | 121.2° | 120.0° |
| N18 | C19 | O21 | 123.3° | 120.0° |
| C19 | N18 | H181 | 119.4° | 120.0° |
| N18 | C17 | C14 | 113.0° | 109.5° |
| N18 | C17 | H171 | 108.6° | 109.5° |
| N18 | C17 | H172 | 108.6° | 109.5° |
| C17 | N18 | H181 | 119.4° | 120.0° |
| C17 | C14 | C15 | 109.3° | 109.5° |
| C17 | C14 | C13 | 113.0° | 109.4° |
| C17 | C14 | H141 | 108.7° | 109.4° |
| C14 | C17 | H171 | 108.6° | 109.5° |
| C14 | C17 | H172 | 108.6° | 109.4° |
| C15 | C14 | C13 | 107.0° | 109.5° |
| C14 | C15 | C16 | 116.6° | 109.3° |
| C15 | C14 | H141 | 109.4° | 109.5° |
| C14 | C15 | H151 | 107.7° | 109.5° |
| C14 | C15 | H152 | 107.7° | 109.5° |
| C14 | C13 | C12 | 115.9° | 109.3° |
| C14 | C13 | H131 | 107.8° | 109.5° |
| C14 | C13 | H132 | 107.8° | 109.5° |
| C13 | C14 | H141 | 109.3° | 109.5° |
| C15 | C16 | N11 | 119.2° | 108.8° |
| C16 | C15 | H151 | 107.7° | 109.5° |
| C16 | C15 | H152 | 107.7° | 109.6° |
| C15 | C16 | H162 | 107.0° | 109.5° |
| C15 | C16 | H161 | 107.0° | 109.6° |
| C16 | N11 | C12 | 109.8° | 118.8° |
| C16 | N11 | C10 | 124.6° | 120.6° |
| N11 | C16 | H162 | 107.0° | 109.6° |
| N11 | C16 | H161 | 107.0° | 109.7° |
| C13 | C12 | N11 | 115.9° | 108.7° |
| C13 | C12 | H121 | 107.9° | 109.6° |
| C13 | C12 | H122 | 107.8° | 109.6° |
| C12 | C13 | H131 | 107.8° | 109.5° |
| C12 | C13 | H132 | 107.8° | 109.5° |
| C12 | N11 | C10 | 125.7° | 120.7° |
| N11 | C12 | H121 | 107.8° | 109.6° |
| N11 | C12 | H122 | 107.8° | 109.6° |
| N11 | C10 | O22 | 118.2° | 120.0° |
| N11 | C10 | C02 | 124.5° | 120.1° |
| C23 | C02 | C10 | 110.4° | 109.5° |
| C23 | C02 | N03 | 109.6° | 109.5° |
| C23 | C02 | C01 | 106.8° | 109.5° |
| C02 | C23 | H232 | 109.5° | 109.5° |
| C02 | C23 | H231 | 109.5° | 109.5° |
| C02 | C23 | H233 | 109.5° | 109.5° |
| O22 | C10 | C02 | 117.3° | 120.0° |
| C10 | C02 | N03 | 113.5° | 109.4° |
| C10 | C02 | C01 | 109.9° | 109.5° |
| N03 | C02 | C01 | 106.4° | 109.5° |
| C02 | N03 | C04 | 122.3° | 120.0° |
| C02 | N03 | H031 | 106.2° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| N03 | C04 | C05 | 120.0° | 120.1° |
| N03 | C04 | C09 | 121.2° | 120.1° |
| C04 | N03 | H031 | 106.1° | 120.0° |
| C05 | C04 | C09 | 118.8° | 119.8° |
| C04 | C05 | C06 | 120.8° | 120.0° |
| C04 | C05 | H051 | 119.6° | 120.0° |
| C04 | C09 | C08 | 120.1° | 119.9° |
| C04 | C09 | H091 | 119.9° | 120.1° |
| C05 | C06 | C07 | 120.1° | 120.1° |
| C06 | C05 | H051 | 119.6° | 120.0° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C09 | C08 | C07 | 120.8° | 120.0° |
| C09 | C08 | H081 | 119.6° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C06 | C07 | C08 | 119.4° | 120.2° |
| C07 | C06 | H061 | 120.0° | 120.0° |
| C06 | C07 | H071 | 120.3° | 119.9° |
| C08 | C07 | H071 | 120.3° | 119.9° |
| C07 | C08 | H081 | 119.6° | 120.0° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.7° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.7° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.4° | 109.5° |
| H203 | C20 | CL1 | 121.6° | 109.4° |
| H202 | C20 | CL1 | 121.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.4° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N18 | O21 | 179.4° | 180.0° |
| C20 | C19 | N18 | C17 | 179.9° | 180.0° |
| C19 | C20 | H203 | H202 | 150.1° | 120.0° |
| C19 | C20 | H203 | CL1 | 59.7° | 119.9° |
| C19 | C20 | H202 | CL1 | 59.7° | 120.0° |
| C20 | C19 | N18 | H181 | 0.1° | 0.0° |
| C19 | N18 | C17 | H181 | 180.0° | 180.0° |
| C19 | N18 | C17 | C14 | 179.1° | 180.0° |
| C19 | N18 | C17 | H171 | 60.4° | 60.0° |
| C19 | N18 | C17 | H172 | 58.6° | 60.0° |
| N18 | C19 | C20 | H203 | 111.0° | 60.1° |
| N18 | C19 | C20 | H202 | 102.4° | 60.0° |
| N18 | C19 | C20 | CL1 | 4.3° | 180.0° |
| C17 | N18 | C19 | O21 | 0.5° | 0.0° |
| N18 | C17 | C14 | H171 | 120.5° | 120.0° |
| N18 | C17 | C14 | H172 | 120.5° | 120.0° |
| N18 | C17 | C14 | C15 | 66.1° | 175.0° |
| N18 | C17 | C14 | C13 | 174.9° | 64.9° |
| N18 | C17 | C14 | H141 | 53.3° | 55.0° |
| N18 | C17 | H171 | H172 | 118.4° | 120.0° |
| O21 | C19 | C20 | H203 | 69.5° | 120.0° |
| O21 | C19 | C20 | H202 | 77.0° | 120.0° |
| O21 | C19 | N18 | H181 | 179.5° | 180.0° |
| O21 | C19 | C20 | CL1 | 176.2° | 0.1° |
| C17 | C14 | C15 | C13 | 122.7° | 120.0° |
| C17 | C14 | C15 | H141 | 119.0° | 119.9° |
| C17 | C14 | C13 | H141 | 121.2° | 119.9° |
| C17 | C14 | C15 | C16 | 170.8° | 178.6° |
| C17 | C14 | C13 | C12 | 174.4° | 178.6° |
| C17 | C14 | C13 | H131 | 64.7° | 61.4° |
| C17 | C14 | C13 | H132 | 53.4° | 58.6° |
| C17 | C14 | C15 | H151 | 49.7° | 61.4° |
| C17 | C14 | C15 | H152 | 68.2° | 58.6° |
| C14 | C17 | H171 | H172 | 118.4° | 120.0° |
| C14 | C17 | N18 | H181 | 0.9° | 0.0° |
| C15 | C14 | C13 | H141 | 118.4° | 120.1° |
| C14 | C15 | C16 | H151 | 121.0° | 119.9° |
| C14 | C15 | C16 | H152 | 121.0° | 120.0° |
| C14 | C15 | C16 | N11 | 42.8° | 54.6° |
| C15 | C14 | C13 | C12 | 54.0° | 61.4° |
| C15 | C14 | C13 | H131 | 174.9° | 58.6° |
| C15 | C14 | C13 | H132 | 67.0° | 178.7° |
| C14 | C15 | H151 | H152 | 116.8° | 120.0° |
| C14 | C15 | C16 | H162 | 164.1° | 174.4° |
| C14 | C15 | C16 | H161 | 78.6° | 65.2° |
| C15 | C14 | C17 | H171 | 173.4° | 55.0° |
| C15 | C14 | C17 | H172 | 54.4° | 65.0° |
| C13 | C14 | C15 | C16 | 48.1° | 61.4° |
| C14 | C13 | C12 | H131 | 120.9° | 120.0° |
| C14 | C13 | C12 | H132 | 120.9° | 120.0° |
| C14 | C13 | C12 | N11 | 53.7° | 54.7° |
| C14 | C13 | C12 | H121 | 67.2° | 65.1° |
| C14 | C13 | C12 | H122 | 174.6° | 174.5° |
| C14 | C13 | H131 | H132 | 117.1° | 120.1° |
| C13 | C14 | C15 | H151 | 72.9° | 58.6° |
| C13 | C14 | C15 | H152 | 169.1° | 178.6° |
| C13 | C14 | C17 | H171 | 54.4° | 175.1° |
| C13 | C14 | C17 | H172 | 64.6° | 55.1° |
| C15 | C16 | N11 | H162 | 121.4° | 119.7° |
| C15 | C16 | N11 | H161 | 121.4° | 119.8° |
| C15 | C16 | N11 | C12 | 35.7° | 53.6° |
| C15 | C16 | N11 | C10 | 145.0° | 126.4° |
| C16 | C15 | C14 | H141 | 70.2° | 58.7° |
| C16 | C15 | H151 | H152 | 116.8° | 120.2° |
| C15 | C16 | H162 | H161 | 115.6° | 120.3° |
| C16 | N11 | C12 | C13 | 40.1° | 53.6° |
| C16 | N11 | C12 | C10 | 179.3° | 180.0° |
| C16 | N11 | C10 | O22 | 1.4° | 177.1° |
| C16 | N11 | C10 | C02 | 178.9° | 2.9° |
| C16 | N11 | C12 | H121 | 80.8° | 66.1° |
| C16 | N11 | C12 | H122 | 161.0° | 173.4° |
| N11 | C16 | C15 | H151 | 78.3° | 65.3° |
| N11 | C16 | C15 | H152 | 163.8° | 174.6° |
| N11 | C16 | H162 | H161 | 115.6° | 120.4° |
| C13 | C12 | N11 | H121 | 121.0° | 119.7° |
| C13 | C12 | N11 | H122 | 120.9° | 119.8° |
| C13 | C12 | N11 | C10 | 140.6° | 126.4° |
| C13 | C12 | H121 | H122 | 117.1° | 120.3° |
| C12 | C13 | H131 | H132 | 117.1° | 120.0° |
| C12 | C13 | C14 | H141 | 64.5° | 58.7° |
| C12 | N11 | C10 | O22 | 179.4° | 2.9° |
| C12 | N11 | C10 | C02 | 1.9° | 177.1° |
| N11 | C12 | H121 | H122 | 117.0° | 120.4° |
| N11 | C12 | C13 | H131 | 174.6° | 65.4° |
| N11 | C12 | C13 | H132 | 67.2° | 174.6° |
| C12 | N11 | C16 | H162 | 157.1° | 173.4° |
| C12 | N11 | C16 | H161 | 85.7° | 66.2° |
| N11 | C10 | C02 | C23 | 74.8° | 70.8° |
| N11 | C10 | O22 | C02 | 177.6° | 180.0° |
| N11 | C10 | C02 | N03 | 48.7° | 49.2° |
| N11 | C10 | C02 | C01 | 167.7° | 169.2° |
| C10 | N11 | C12 | H121 | 98.5° | 113.8° |
| C10 | N11 | C12 | H122 | 19.7° | 6.6° |
| C10 | N11 | C16 | H162 | 23.6° | 6.6° |
| C10 | N11 | C16 | H161 | 93.6° | 113.8° |
| C23 | C02 | C10 | O22 | 107.7° | 109.2° |
| C23 | C02 | C10 | N03 | 123.5° | 120.0° |
| C23 | C02 | C10 | C01 | 117.5° | 120.0° |
| C23 | C02 | N03 | C01 | 115.1° | 120.0° |
| C23 | C02 | N03 | C04 | 159.7° | 177.3° |
| C23 | C02 | C01 | H013 | 180.0° | 65.0° |
| C23 | C02 | C01 | H012 | 60.0° | 55.0° |
| C23 | C02 | C01 | H011 | 60.0° | 174.9° |
| C02 | C23 | H232 | H231 | 120.0° | 120.0° |
| C02 | C23 | H232 | H233 | 120.0° | 120.0° |
| C02 | C23 | H231 | H233 | 120.0° | 120.0° |
| C23 | C02 | N03 | H031 | 78.5° | 2.7° |
| O22 | C10 | C02 | N03 | 128.8° | 130.8° |
| O22 | C10 | C02 | C01 | 9.8° | 10.8° |
| C10 | C02 | N03 | C01 | 120.9° | 120.0° |
| C10 | C02 | N03 | C04 | 35.8° | 57.4° |
| C10 | C02 | C01 | H013 | 60.3° | 174.9° |
| C10 | C02 | C01 | H012 | 59.7° | 65.0° |
| C10 | C02 | C01 | H011 | 179.7° | 54.9° |
| C10 | C02 | C23 | H232 | 180.0° | 65.0° |
| C10 | C02 | C23 | H231 | 60.0° | 55.0° |
| C10 | C02 | C23 | H233 | 60.0° | 175.0° |
| C10 | C02 | N03 | H031 | 157.5° | 122.6° |
| C02 | N03 | C04 | H031 | 121.8° | 180.0° |
| C02 | N03 | C04 | C05 | 155.6° | 176.2° |
| C02 | N03 | C04 | C09 | 23.8° | 3.5° |
| N03 | C02 | C01 | H013 | 62.9° | 55.0° |
| N03 | C02 | C01 | H012 | 177.1° | 175.0° |
| N03 | C02 | C01 | H011 | 57.1° | 65.1° |
| N03 | C02 | C23 | H232 | 54.2° | 54.9° |
| N03 | C02 | C23 | H231 | 174.3° | 174.9° |
| N03 | C02 | C23 | H233 | 65.7° | 65.1° |
| C01 | C02 | N03 | C04 | 85.2° | 62.6° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C23 | H232 | 60.6° | 174.9° |
| C01 | C02 | C23 | H231 | 59.4° | 65.1° |
| C01 | C02 | C23 | H233 | 179.4° | 55.0° |
| C01 | C02 | N03 | H031 | 36.6° | 117.4° |
| N03 | C04 | C05 | C09 | 179.4° | 179.7° |
| N03 | C04 | C05 | C06 | 179.7° | 179.7° |
| N03 | C04 | C09 | C08 | 179.2° | 179.7° |
| N03 | C04 | C05 | H051 | 0.3° | 0.3° |
| N03 | C04 | C09 | H091 | 0.7° | 0.3° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C09 | C08 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.0° |
| C04 | C05 | C06 | H061 | 179.6° | 180.0° |
| C05 | C04 | C09 | H091 | 179.9° | 180.0° |
| C05 | C04 | N03 | H031 | 82.6° | 3.8° |
| C09 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C09 | C08 | H091 | 180.0° | 180.0° |
| C04 | C09 | C08 | C07 | 0.6° | 0.0° |
| C09 | C04 | C05 | H051 | 179.7° | 180.0° |
| C04 | C09 | C08 | H081 | 179.4° | 180.0° |
| C09 | C04 | N03 | H031 | 98.0° | 176.5° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.6° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 180.0° |
| C09 | C08 | C07 | H071 | 179.4° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C06 | C05 | H051 | 179.7° | 179.9° |
| C06 | C07 | C08 | H081 | 179.4° | 180.0° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.4° | 180.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.1° |
| H071 | C07 | C08 | H081 | 0.6° | 0.0° |
| H081 | C08 | C09 | H091 | 0.6° | 0.0° |
| H121 | C12 | C13 | H131 | 53.7° | 174.9° |
| H121 | C12 | C13 | H132 | 171.8° | 54.9° |
| H122 | C12 | C13 | H131 | 64.5° | 54.5° |
| H122 | C12 | C13 | H132 | 53.7° | 65.5° |
| H131 | C13 | C14 | H141 | 56.4° | 178.7° |
| H132 | C13 | C14 | H141 | 174.6° | 61.3° |
| H141 | C14 | C15 | H151 | 168.7° | 178.7° |
| H141 | C14 | C15 | H152 | 50.8° | 61.3° |
| H141 | C14 | C17 | H171 | 67.2° | 65.0° |
| H141 | C14 | C17 | H172 | 173.8° | 175.0° |
| H151 | C15 | C16 | H162 | 43.1° | 54.5° |
| H151 | C15 | C16 | H161 | 160.3° | 174.9° |
| H152 | C15 | C16 | H162 | 74.9° | 65.6° |
| H152 | C15 | C16 | H161 | 42.4° | 54.7° |
| H171 | C17 | N18 | H181 | 119.6° | 120.0° |
| H172 | C17 | N18 | H181 | 121.4° | 120.0° |
| H203 | C20 | H202 | CL1 | 150.2° | 120.0° |
| H232 | C23 | H231 | H233 | 119.9° | 120.0° |
