INPUT STRUCTURE OF CYCLOUNDECANE
1
2 3
4 5
6 7
8 9
10 11
Cycloundecane 68.38 kcal 0 33 0 0 0 0 1.0 0 1 1.5000000 22 0 0 0 0 0 1 1 0 1 2 3 4 5 6 7 8 9 10 11 1
1 12 1 13 2 14 2 15 3 16 3 17 4 18 4 19 5 20 5 21 6 22 6 23 7 24 7 25 8 26 8 27 9 28 9 29 10 30 10 31 11 32 11 33
2 LISTING OF THE STRUCTURE ANALYSIS OF CYCLOUNDECANE BY HUNTER
HUNTER for MM3 VERSION 3.1 DOS 10/1995 CALCULATION STARTED AT 16:11:47 DATE : 15.02.1996 CHEMICAL FORMULA : C( 11) H( 22)
FORMULA WEIGHT : 154.176
NAME OF MOLECULE: Cycloundecane 68.38 kcal
CONNECTION TABLE ATOM TYPE #1 #2 #3 #4
1 1 2 11 12 13 2 1 1 3 14 15 3 1 2 4 16 17 4 1 3 5 18 19 5 1 4 6 20 21 6 1 5 7 22 23 7 1 6 8 24 25 8 1 7 9 26 27 9 1 8 10 28 29 10 1 9 11 30 31 11 1 10 1 32 33 12 5 1 0 0 0 13 5 1 0 0 0 14 5 2 0 0 0 15 5 2 0 0 0 16 5 3 0 0 0 17 5 3 0 0 0 18 5 4 0 0 0 19 5 4 0 0 0 20 5 5 0 0 0 21 5 5 0 0 0 22 5 6 0 0 0 23 5 6 0 0 0 24 5 7 0 0 0 25 5 7 0 0 0 26 5 8 0 0 0 27 5 8 0 0 0 28 5 9 0 0 0 29 5 9 0 0 0 30 5 10 0 0 0 31 5 10 0 0 0 32 5 11 0 0 0 33 5 11 0 0 0
1 RING(S) FOUND IN CONNECTION TABLE
RING 1: 1 2 3 4 5 6 7 8 9 10 11
BRIDGE-HEAD-ATOMS:NONE SPIRO-ATOMS:NONE
THE STRUCTURE IS DEFINED BY 5 TORSION ANGLES
ATOMS: 9 10 11 1 THE MOLECULE IS A CYCLOALCANE
THE MOLECULE HAS 0 ROTATABLE BOND(S). ROTATION ANGLE: 105.0°
THE MOLECULE HAS 0 STEREOGENIC ATOM(S)
STEREO-ATOM PRIORITY CONFIGURATION
THE MOLECULE HAS 0 STEREOGENIC DOUBLE BOND(S)
CONJUGATED SYSTEM: NO
FLAPPING WILL BE PERFORMED ON 11 ATOMS:
ATOM ANGLE 1 90.0 2 90.0 3 90.0 4 90.0 5 90.0 6 90.0 7 90.0 8 90.0 9 90.0 10 90.0 11 90.0
STRUCTURE FOR PERTURBATON HAS ALWAYS STEREOCHEMISTRY OF INPUT STRUCTURE FULL-MATRIX-NR-ALGORITHM IS USED FOR OPTIMIZATION
MAX. CALCULATION TIME [HH:MM:SS] 3:00:00
INITIAL ENERGY CALCULATION
HEAT OF FORMATION: -3.279 KCAL/MOL STERIC ENERGY: 68.384 KCAL/MOL TIME FOR SETUP: 0.9 SECONDS
---4 - ANNEALING
Annealing Runs : 10 ( 0. s) Runs at 3000.0 K : 10 ( 0.1 s) Accepted Steps : 10 (100.0 %) Energy Window Faults : 0 ( 0.0 %) Boltzmann Critereon Faults : 0 ( 0.0 %) Aver. Uphill Energy Diff. : -0.8 kCal
STRUCTURE PERTURBATION ATM FLAPS | BOND ROTATIONS
1 0 | 0- 0 0 2 0 | 0- 0 0 3 2 | 0- 0 0 4 2 | 0- 0 0 5 0 | 0- 0 0 6 2 | 0- 0 0 7 1 | 0- 0 0 8 0 | 0- 0 0 9 1 | 0- 0 0 10 2 | 0- 0 0 11 0 | 0- 0 0
GLOBAL MINIMUM OF CYCLOUNDECANE
1
2
3 4
5 6
7 8 9
10
11
Cycloundecane 28.38 kcal 0 33 0 0 0 0 1.0 0 1 1.5000000 22 0 0 0 0 0 1 1 0 1 2 3 4 5 6 7 8 9 10 11 1
1 12 1 13 2 14 2 15 3 16 3 17 4 18 4 19 5 20 5 21 6 22 6 23 7 24 7 25 8 26 8 27 9 28 9 29 10 30 10 31 11 32 11 33
6 INPUT STRUCTURE OF (Z)-OCT-3-ENE
1
2
3 4
5 6
7
8
(Z)-oct-3-ene 13.56 kcal 24 0 0 0 1 0.2 1 1 0.0000300 16 0 0 0 0 0 1 1 0 1 2 3 4 5 6 7 8
1 9 1 10 1 11 2 12 2 13 3 14 3 15 4 16 4 17 5 18 6 19 7 20 7 21 8 22 8 23 8 24 -1.92830 1.70445 0.93644 C 1( 1)
LISTING OF THE STRUCTURE ANALYSIS OF (Z)-OCT-3-ENE BY HUNTER
HUNTER for MM3 VERSION 3.2 DOS 12/1996 CALCULATION STARTED AT 16:42:48 DATE : 07.01.1997 CHEMICAL FORMULA : C( 8) H( 16)
FORMULA WEIGHT : 112.128 NAME OF MOLECULE: (Z)-oct-3-ene
CONNECTION TABLE ATOM TYPE #1 #2 #3 #4
1 1 2 9 10 11 2 1 1 3 12 13 3 1 2 4 14 15 4 1 3 5 16 17 5 2 4 6 18 0 6 2 5 7 19 0 7 1 6 8 20 21 8 1 7 22 23 24 9 5 1 0 0 0 10 5 1 0 0 0 11 5 1 0 0 0 12 5 2 0 0 0 13 5 2 0 0 0 14 5 3 0 0 0 15 5 3 0 0 0 16 5 4 0 0 0 17 5 4 0 0 0 18 5 5 0 0 0 19 5 6 0 0 0 20 5 7 0 0 0 21 5 7 0 0 0 22 5 8 0 0 0 23 5 8 0 0 0 24 5 8 0 0 0
0 RING(S) FOUND IN CONNECTION TABLE
BRIDGE-HEAD-ATOMS:NONE SPIRO-ATOMS:NONE
THE STRUCTURE IS DEFINED BY 5 TORSION ANGLES
ATOMS: 1 2 3 4 ATOMS: 2 3 4 5 ATOMS: 3 4 5 6 ATOMS: 4 5 6 7 ATOMS: 5 6 7 8
THE MOLECULE HAS 4 ROTATABLE BOND(S). ROTATION ANGLE: 105.0°
NR. 1: 16 ATOMS AT BOND 2- 3: 4 14 15 5 16 17 6 18 7 19 8 20 21 22 23 24
8 NR. 3: 10 ATOMS AT BOND 4- 5: 6 18 7 19 8 20 21 22 23 24
NR. 4: 6 ATOMS AT BOND 6- 7: 8 20 21 22 23 24
THE MOLECULE HAS 0 STEREOGENIC ATOM(S)
STEREO-ATOM PRIORITY CONFIGURATION
THE MOLECULE HAS 1 STEREOGENIC DOUBLE BOND(S)
ATOMS: 4- 5= 6- 7 CIS
CONJUGATED SYSTEM: NO
FLAPPING WILL BE PERFORMED ON 0 ATOMS:
ATOM ANGLE
STRUCTURE FOR PERTURBATON HAS ALWAYS STEREOCHEMISTRY OF INPUT STRUCTURE FULL-MATRIX-NR-ALGORITHM IS USED FOR OPTIMIZATION
MAX. CALCULATION TIME [HH:MM:SS] 0001:30:00
INITIAL ENERGY CALCULATION
HEAT OF FORMATION: -17.764 KCAL/MOL STERIC ENERGY: 13.560 KCAL/MOL TIME FOR SETUP: 0.5 SECONDS
- START OF ANNEALING SEQUENCE - ANNEALING Annealing Runs : 10 ( 0. s)
Runs at 3000.0 K : 10 ( 0.0 s) Accepted Steps : 10 (100.0 %) Energy Window Faults : 0 ( 0.0 %) Boltzmann Critereon Faults : 0 ( 0.0 %) Aver. Uphill Energy Diff. : 0.8 kCal
STRUCTURE PERTURBATION ATM FLAPS | BOND ROTATIONS
0 0 | 4- 5 2 0 0 | 6- 7 4
10 GLOBAL MINIMUM OF (Z)-OCT-3-ENE
1 2
3 4
5 6
7 8
(Z)-oct-3-ene 7.65 kcal 24 0 0 0 1 0.2 1 1 0.0000300 16 0 0 0 0 0 1 1 0 1 2 3 4 5 6 7 8
1 9 1 10 1 11 2 12 2 13 3 14 3 15 4 16 4 17 5 18 6 19 7 20 7 21 8 22 8 23 8 24 -3.88053 -0.55405 0.45338 C 1( 1)
INPUT STRUCTURE OF SIPHOLENOL-A-MONOACETATE 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
Sipholenol-A-monoacetate 143.17 0 91 0 0 0 0 5.0 1 13 0.0000300 55 0 0 0 0 0 1 1 0 1 2 3
2 4 5 35 36 2 11 10
4 6 7 8 9
8 10 12 13 14 15 18 19 20 21 22 23 24 25 26 27 8 15
14 16 14 17 20 26 21 28 21 29
22 30 31 32 33 23 32 34
35 37 17 38 34 39 1 40 1 41 1 42 3 43 3 44 3 45 4 46 6 47 6 48 7 49 7 50 9 51 9 52 9 53 10 54 12 55 12 56 13 57 13 58 15 59 16 60 16 61 16 62 18 63 18 64 19 65 19 66 20 67 22 68 23 69 24 70 24 71 25 72 27 73 27 74 27 75 28 76 28 77 28 78 29 79 29 80 29 81 30 82 30 83 31 84 31 85 33 86 33 87 33 88 36 89 36 90 36 91
12 -3.38052 -0.25251 2.38983 C 2( 25)
LISTING OF THE STRUCTURE ANALYSIS OF SIPHOLENOL-A-MONOACETATE BY HUNTER
HUNTER for MM3 VERSION 3.1 DOS 10/1995 CALCULATION STARTED AT 15:49:43 DATE : 15.02.1996 CHEMICAL FORMULA : C( 32) H( 54) O( 5)
FORMULA WEIGHT : 518.407
NAME OF MOLECULE: Sipholenol-A-monoacetate
CONNECTION TABLE ATOM TYPE #1 #2 #3 #4
14 54 5 10 0 0 0
55 5 12 0 0 0 56 5 12 0 0 0 57 5 13 0 0 0 58 5 13 0 0 0 59 5 15 0 0 0 60 5 16 0 0 0 61 5 16 0 0 0 62 5 16 0 0 0 63 5 18 0 0 0 64 5 18 0 0 0 65 5 19 0 0 0 66 5 19 0 0 0 67 5 20 0 0 0 68 5 22 0 0 0 69 5 23 0 0 0 70 5 24 0 0 0 71 5 24 0 0 0 72 5 25 0 0 0 73 5 27 0 0 0 74 5 27 0 0 0 75 5 27 0 0 0 76 5 28 0 0 0 77 5 28 0 0 0 78 5 28 0 0 0 79 5 29 0 0 0 80 5 29 0 0 0 81 5 29 0 0 0 82 5 30 0 0 0 83 5 30 0 0 0 84 5 31 0 0 0 85 5 31 0 0 0 86 5 33 0 0 0 87 5 33 0 0 0 88 5 33 0 0 0 89 5 36 0 0 0 90 5 36 0 0 0 91 5 36 0 0 0
4 RING(S) FOUND IN CONNECTION TABLE
RING 1: 4 2 11 10 8 7 6 RING 2: 12 10 8 15 14 13 RING 3: 21 20 26 25 24 23 22 RING 4: 30 22 23 32 31
BRIDGE-HEAD-ATOMS: 8- 10- 22- SPIRO-ATOMS:NONE
THE STRUCTURE IS DEFINED BY 17 TORSION ANGLES
ATOMS: 26 20 19 18 ATOMS: 21 22 23 32 ATOMS: 30 22 23 32 ATOMS: 23 32 31 30
THE MOLECULE HAS 5 ROTATABLE BOND(S). ROTATION ANGLE: 105.0°
NR. 1: 6 ATOMS AT BOND 4- 5: 35 36 37 89 90 91 NR. 2: 5 ATOMS AT BOND 5- 35: 36 37 89 90 91
NR. 3: 43 ATOMS AT BOND 15- 18: 19 63 64 20 65 66 21 26 67 22 28 29 25 27 23 30 68 76 77 78 79 80 81 24 72 73 74 75 32 69 31 82 83 70 71 33 34 84 85 86 87 88 39
NR. 4: 40 ATOMS AT BOND 18- 19: 20 65 66 21 26 67 22 28 29 25 27 23 30 68 76 77 78 79 80 81 24 72 73 74 75 32 69 31 82 83 70 71 33 34 84 85 86 87 88 39
NR. 5: 37 ATOMS AT BOND 19- 20: 21 26 67 22 28 29 25 27 23 30 68 76 77 78 79 80 81 24 72 73 74 75 32 69 31 82 83 70 71 33 34 84 85 86 87 88 39
THE MOLECULE HAS 9 STEREOGENIC ATOM(S)
STEREO-ATOM PRIORITY CONFIGURATION 4 2- 6- 5 R
10 8- 12- 11 R 8 10- 15- 7 R 15 14- 8- 18 R 14 15- 13- 16 R 20 21- 19- 26 R 23 32- 22- 24 R 22 21- 23- 30 R 32 23- 31- 33 S
THE MOLECULE HAS 1 STEREOGENIC DOUBLE BOND(S)
ATOMS: 24- 25= 26- 20 CIS
CONJUGATED SYSTEM: NO
FLAPPING WILL BE PERFORMED ON 15 ATOMS:
16 4 60.0
6 60.0 7 60.0
STRUCTURE FOR PERTURBATON HAS ALWAYS STEREOCHEMISTRY OF INPUT STRUCTURE FULL-MATRIX-NR-ALGORITHM IS USED FOR OPTIMIZATION
MAX. CALCULATION TIME [HH:MM:SS] 16:00:00
INITIAL ENERGY CALCULATION
HEAT OF FORMATION: -248.110 KCAL/MOL STERIC ENERGY: 143.166 KCAL/MOL TIME FOR SETUP: 3.7 SECONDS
- START OF ANNEALING SEQUENCE - ANNEALING Annealing Runs : 10 ( 2. s)
Runs at 3000.0 K : 10 ( 2.0 s) Accepted Steps : 10 (100.0 %) Energy Window Faults : 0 ( 0.0 %) Boltzmann Critereon Faults : 0 ( 0.0 %) Aver. Uphill Energy Diff. : 289.8 kCal
STRUCTURE PERTURBATION ATM FLAPS | BOND ROTATIONS
21 0 | 4- 5 2 20 0 | 5- 35 2 12 1 | 15- 18 3 13 1 | 18- 19 2 24 0 | 19- 20 1 14 2 | 0- 0 0 15 2 | 0- 0 0 30 2 | 0- 0 0 32 0 | 0- 0 0 31 0 | 0- 0 0 2 0 | 0- 0 0 11 2 | 0- 0 0 4 0 | 0- 0 0 6 0 | 0- 0 0 7 0 | 0- 0 0
GLOBAL MINIMUM OF SIPHOLENOL-A-MONOACETATE 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
Sipholenol-A-monoacetate 100.78 kcal 0 91 0 0 0 0 5.0 0 13 1.5000000 55 0 0 0 0 0 1 1 0 1 2 3
2 4 5 35 36 2 11 10
4 6 7 8 9
8 10 12 13 14 15 18 19 20 21 22 23 24 25 26 27 8 15
14 16 14 17 20 26 21 28 21 29
22 30 31 32 33 23 32 34
35 37 17 38 34 39 1 40 1 41 1 42 3 43 3 44 3 45 4 46 6 47 6 48 7 49 7 50 9 51 9 52 9 53 10 54 12 55 12 56 13 57 13 58 15 59 16 60 16 61 16 62 18 63 18 64 19 65 19 66 20 67 22 68 23 69 24 70 24 71 25 72 27 73 27 74 27 75 28 76 28 77 28 78 29 79 29 80 29 81 30 82 30 83 31 84 31 85 33 86 33 87 33 88 36 89 36 90 36 91
18 -3.67243 2.31162 1.27588 C 2( 25)
