161 lines
2.0 KiB
Plaintext
161 lines
2.0 KiB
Plaintext
this is a molecule template for: initial nylon crosslink, pre-reacting
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18 atoms
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16 bonds
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25 angles
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23 dihedrals
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14 impropers
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Types
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1 7
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2 1
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3 1
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4 8
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5 8
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6 4
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7 4
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8 1
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9 1
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10 2
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11 6
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12 3
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13 4
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14 4
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15 5
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16 1
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17 4
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18 4
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Charges
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1 -0.300000
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2 0.000000
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3 0.000000
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4 0.000000
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5 0.000000
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6 0.000000
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7 0.000000
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8 0.000000
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9 0.000000
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10 0.300000
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11 0.000000
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12 0.000000
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13 0.000000
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14 0.000000
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15 0.000000
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16 0.000000
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17 0.000000
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18 0.000000
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Coords
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1 -4.922858 -0.946982 1.146055
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2 -5.047195 -0.935267 -0.358173
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3 -6.526281 -0.755366 -0.743523
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4 -5.282604 0.020447 1.552710
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5 -3.860697 -1.095850 1.428305
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6 -4.662382 -1.920900 -0.781524
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7 -4.433977 -0.072765 -0.784071
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8 -5.506279 0.202610 4.825816
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9 -4.449177 -0.844592 4.423366
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10 -4.103916 -0.749629 2.925195
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11 -3.376249 -1.886171 2.245643
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12 -4.493235 0.477214 2.137199
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13 -4.849053 -1.888877 4.663994
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14 -3.491823 -0.662913 5.018510
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15 -5.020777 1.189745 2.805427
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16 -3.964987 2.900602 -1.551341
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17 -4.460694 2.836102 0.668882
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18 -4.828494 3.219656 -0.122111
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Bonds
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1 14 1 2
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2 10 1 4
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3 10 1 5
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4 2 2 3
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5 1 2 6
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6 1 2 7
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7 2 3 16
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8 1 3 17
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9 1 3 18
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10 2 8 9
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11 4 9 10
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12 1 9 13
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13 1 9 14
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14 5 10 11
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15 3 10 12
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16 6 12 15
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Angles
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1 15 2 1 4
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2 15 2 1 5
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3 16 4 1 5
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4 28 1 2 3
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5 14 1 2 6
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6 14 1 2 7
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7 2 3 2 6
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8 2 3 2 7
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9 1 6 2 7
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10 3 2 3 16
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11 2 2 3 17
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12 2 2 3 18
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13 2 16 3 17
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14 2 16 3 18
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15 1 17 3 18
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16 8 8 9 10
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17 2 8 9 13
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18 2 8 9 14
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19 23 13 9 10
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20 23 14 9 10
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21 1 13 9 14
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22 6 9 10 11
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23 4 9 10 12
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24 25 11 10 12
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25 7 10 12 15
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Dihedrals
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1 34 4 1 2 3
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2 35 4 1 2 6
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3 35 4 1 2 7
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4 34 5 1 2 3
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5 35 5 1 2 6
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6 35 5 1 2 7
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7 36 1 2 3 16
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8 12 1 2 3 17
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9 12 1 2 3 18
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10 4 16 3 2 6
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11 2 6 2 3 17
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12 2 6 2 3 18
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13 4 16 3 2 7
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14 2 7 2 3 17
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15 2 7 2 3 18
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16 10 8 9 10 11
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17 8 8 9 10 12
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18 11 13 9 10 11
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19 9 13 9 10 12
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20 11 14 9 10 11
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21 9 14 9 10 12
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22 6 9 10 12 15
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23 7 11 10 12 15
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Impropers
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1 6 2 1 4 5
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2 11 9 10 11 12
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3 1 1 2 3 6
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4 1 1 2 3 7
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5 1 1 2 6 7
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6 1 3 2 6 7
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7 1 2 3 16 17
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8 1 2 3 16 18
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9 1 2 3 17 18
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10 1 16 3 17 18
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11 1 8 9 13 10
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12 1 8 9 14 10
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13 1 8 9 13 14
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14 1 13 9 14 10
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