# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 13 20:38:00 2016
#
#   Inital geometry file: a 117 line input string
#   Ligand name: [(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
SBL        SBL '[(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)' L-peptide 47 26 .
2016-05-13 2016-05-13
;
CIF prepared directly in eLBOW
;
#
data_comp_SBL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SBL         N      N   NH2    0    .      16.9570    4.0590   26.5150
SBL         CA     C   CH1    0    .      17.9200    3.0130   26.2310
SBL         CB     C   CH2    0    .      18.4620    3.1580   24.8060
SBL         O3     O   OC2    0    .      17.5850    2.5900   23.8430
SBL         C      C   C      0    .      19.0650    3.2230   27.2260
SBL         O      O   O      0    .      19.7290    2.2700   27.6640
SBL         OXT    O   OC    -1    .      19.2660    4.4940   27.5740
SBL         N13    N   NH1    0    .      16.6740    2.2940   20.6100
SBL         C12    C   CH1    0    .      15.9030    2.8880   21.7170
SBL         C11    C   CH2    0    .      14.9410    2.0570   22.5720
SBL         C1     C   CR6    0    .      13.6140    1.8020   21.8950
SBL         C10    C   CR66   0    .      12.4860    1.3780   22.6240
SBL         C5     C   CR66   0    .      11.2260    1.2060   21.9740
SBL         C2     C   CR16   0    .      13.4600    2.0420   20.5260
SBL         C3     C   CR16   0    .      12.2320    1.8740   19.8870
SBL         C4     C   CR16   0    .      11.1120    1.4620   20.6100
SBL         O1     O   OB     0    .      18.2520    4.3160   22.0270
SBL         O2     O   OB     0    .      16.3220    4.8060   23.6110
SBL         B      B   B     -1    .      17.0550    3.6770   22.8400
SBL         O15    O   O      0    .      15.7150    0.2690   20.4020
SBL         C16    C   CH3    0    .      17.9930    0.3540   19.8570
SBL         C9     C   CR16   0    .      12.5910    1.0720   23.9810
SBL         C8     C   CR16   0    .      11.4710    0.6030   24.6850
SBL         C7     C   CR16   0    .      10.2360    0.4430   24.0340
SBL         C6     C   CR16   0    .      10.1150    0.7500   22.6850
SBL         H      H   HNH2   0    .      16.5960    3.9620   27.4640
SBL         H2     H   HNH2   0    .      16.2070    4.0820   25.8240
SBL         HA     H   HCH1   0    .      17.4560    2.0020   26.3200
SBL         HB2    H   HCH2   0    .      18.6910    4.2220   24.5660
SBL         HB3    H   HCH2   0    .      19.4890    2.7330   24.7180
SBL         HN3    H   HNH1   0    .      17.2460    2.8450   19.9700
SBL         H12    H   HCH1   0    .      15.2020    3.5450   21.1510
SBL        H111    H   HCH2   0    .      15.4160    1.0990   22.8870
SBL        H112    H   HCH2   0    .      14.7920    2.5260   23.5720
SBL         HC2    H   HCR6   0    .      14.3300    2.3720   19.9340
SBL         H3     H   HCR6   0    .      12.1460    2.0670   18.8040
SBL         H4     H   HCR6   0    .      10.1390    1.3390   20.1040
SBL         HO1    H   H      0    .      17.9310    4.9730   21.4200
SBL         HO2    H   H      0    .      16.0010    5.4630   23.0040
SBL        H161    H   HCH3   0    .      18.0190   -0.7350   19.6210
SBL        H162    H   HCH3   0    .      18.3600    0.9170   18.9670
SBL        H163    H   HCH3   0    .      18.7900    0.5740   20.6040
SBL         H9     H   HCR6   0    .      13.5570    1.2000   24.4960
SBL         H8     H   HCR6   0    .      11.5620    0.3580   25.7560
SBL         H7     H   HCR6   0    .       9.3550    0.0730   24.5850
SBL         H6     H   HCR6   0    .       9.1410    0.6320   22.1800
SBL         C14    C   C      0    .      16.7060    0.9880   20.3280
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
SBL   N       CA    single        1.450 0.020     1.450
SBL   N       H     single        0.860 0.020     1.020
SBL   N       H2    single        0.890 0.020     1.040
SBL   CA      CB    single        1.531 0.020     1.531
SBL   CA      C     single        1.531 0.020     1.531
SBL   CA      HA    single        0.970 0.020     1.090
SBL   CB      O3    single        1.421 0.020     1.421
SBL   CB      HB2   single        0.970 0.020     1.090
SBL   CB      HB3   single        0.970 0.020     1.090
SBL   O3      B     single        1.571 0.020     1.571
SBL   C       O     deloc         1.241 0.020     1.241
SBL   C       OXT   deloc         1.333 0.020     1.333
SBL   N13     C12   single        1.474 0.020     1.474
SBL   N13     C14   single        1.336 0.020     1.336
SBL   N13     HN3   single        0.860 0.020     1.020
SBL   C12     C11   single        1.532 0.020     1.532
SBL   C12     B     single        1.792 0.020     1.792
SBL   C12     H12   single        0.970 0.020     1.090
SBL   C11     C1    single        1.511 0.020     1.511
SBL   C11    H111   single        0.970 0.020     1.090
SBL   C11    H112   single        0.970 0.020     1.090
SBL   C1      C10   aromatic      1.408 0.020     1.408
SBL   C1      C2    aromatic      1.398 0.020     1.398
SBL   C10     C5    aromatic      1.428 0.020     1.428
SBL   C10     C9    aromatic      1.395 0.020     1.395
SBL   C5      C4    aromatic      1.392 0.020     1.392
SBL   C5      C6    aromatic      1.396 0.020     1.396
SBL   C2      C3    aromatic      1.394 0.020     1.394
SBL   C2      HC2   single        0.930 0.020     1.080
SBL   C3      C4    aromatic      1.395 0.020     1.395
SBL   C3      H3    single        0.930 0.020     1.080
SBL   C4      H4    single        0.930 0.020     1.080
SBL   O1      B     single        1.582 0.020     1.582
SBL   O1      HO1   single        0.850 0.020     0.980
SBL   O2      B     single        1.551 0.020     1.551
SBL   O2      HO2   single        0.850 0.020     0.980
SBL   C14     O15   double        1.227 0.020     1.227
SBL   C14     C16   single        1.510 0.020     1.510
SBL   C16    H161   single        0.970 0.020     1.090
SBL   C16    H162   single        0.970 0.020     1.090
SBL   C16    H163   single        0.970 0.020     1.090
SBL   C9      C8    aromatic      1.404 0.020     1.404
SBL   C9      H9    single        0.930 0.020     1.080
SBL   C8      C7    aromatic      1.405 0.020     1.405
SBL   C8      H8    single        0.930 0.020     1.080
SBL   C7      C6    aromatic      1.389 0.020     1.389
SBL   C7      H7    single        0.930 0.020     1.080
SBL   C6      H6    single        0.930 0.020     1.080
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
SBL   H2      N       H           111.85 3.000
SBL   H2      N       CA          111.83 3.000
SBL   H       N       CA          110.41 3.000
SBL   HA      CA      C           112.54 3.000
SBL   HA      CA      CB          107.89 3.000
SBL   C       CA      CB          109.08 3.000
SBL   HA      CA      N           111.21 3.000
SBL   C       CA      N           105.69 3.000
SBL   CB      CA      N           110.43 3.000
SBL   HB3     CB      HB2          99.07 3.000
SBL   HB3     CB      O3          111.26 3.000
SBL   HB2     CB      O3          111.25 3.000
SBL   HB3     CB      CA          111.31 3.000
SBL   HB2     CB      CA          111.31 3.000
SBL   O3      CB      CA          111.98 3.000
SBL   B       O3      CB          111.36 3.000
SBL   OXT     C       O           124.00 3.000
SBL   OXT     C       CA          114.40 3.000
SBL   O       C       CA          121.60 3.000
SBL   HN3     N13     C14         112.46 3.000
SBL   HN3     N13     C12         123.15 3.000
SBL   C14     N13     C12         124.39 3.000
SBL   H12     C12     B           117.57 3.000
SBL   H12     C12     C11         102.01 3.000
SBL   B       C12     C11         107.02 3.000
SBL   H12     C12     N13         100.66 3.000
SBL   B       C12     N13         108.17 3.000
SBL   C11     C12     N13         121.94 3.000
SBL  H112     C11    H111          99.50 3.000
SBL  H112     C11     C1          110.83 3.000
SBL  H111     C11     C1          110.84 3.000
SBL  H112     C11     C12         110.88 3.000
SBL  H111     C11     C12         110.87 3.000
SBL   C1      C11     C12         113.13 3.000
SBL   C2      C1      C10         118.05 3.000
SBL   C2      C1      C11         120.41 3.000
SBL   C10     C1      C11         121.48 3.000
SBL   C9      C10     C5          118.86 3.000
SBL   C9      C10     C1          120.61 3.000
SBL   C5      C10     C1          120.48 3.000
SBL   C6      C5      C4          119.60 3.000
SBL   C6      C5      C10         120.65 3.000
SBL   C4      C5      C10         119.73 3.000
SBL   HC2     C2      C3          119.00 3.000
SBL   HC2     C2      C1          119.34 3.000
SBL   C3      C2      C1          121.66 3.000
SBL   H3      C3      C4          119.85 3.000
SBL   H3      C3      C2          119.82 3.000
SBL   C4      C3      C2          120.33 3.000
SBL   H4      C4      C3          120.20 3.000
SBL   H4      C4      C5          120.05 3.000
SBL   C3      C4      C5          119.74 3.000
SBL   HO1     O1      B           110.61 3.000
SBL   HO2     O2      B           110.20 3.000
SBL   O2      B       O1          108.60 3.000
SBL   O2      B       C12         109.16 3.000
SBL   O1      B       C12         110.02 3.000
SBL   O2      B       O3          110.22 3.000
SBL   O1      B       O3          110.63 3.000
SBL   C12     B       O3          108.20 3.000
SBL  H163     C16    H162         101.53 3.000
SBL  H163     C16    H161         108.55 3.000
SBL  H162     C16    H161         108.46 3.000
SBL  H163     C16     C14         108.52 3.000
SBL  H162     C16     C14         108.51 3.000
SBL  H161     C16     C14         119.75 3.000
SBL   H9      C9      C8          120.25 3.000
SBL   H9      C9      C10         119.67 3.000
SBL   C8      C9      C10         120.08 3.000
SBL   H8      C8      C7          119.82 3.000
SBL   H8      C8      C9          119.71 3.000
SBL   C7      C8      C9          120.46 3.000
SBL   H7      C7      C6          119.33 3.000
SBL   H7      C7      C8          120.58 3.000
SBL   C6      C7      C8          120.09 3.000
SBL   H6      C6      C7          119.86 3.000
SBL   H6      C6      C5          120.30 3.000
SBL   C7      C6      C5          119.85 3.000
SBL   C16     C14     O15         117.47 3.000
SBL   C16     C14     N13         119.77 3.000
SBL   O15     C14     N13         122.73 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
SBL CONST_01       C4      C5      C10     C1           -0.12   0.0 0
SBL CONST_02       C6      C5      C10     C1          178.19   0.0 0
SBL CONST_03       C8      C9      C10     C1         -177.63   0.0 0
SBL CONST_04       C4      C3      C2      C1            0.26   0.0 0
SBL CONST_05       C3      C2      C1      C10           0.14   0.0 0
SBL CONST_06       C3      C4      C5      C10           0.52   0.0 0
SBL CONST_07       C7      C6      C5      C10          -0.83   0.0 0
SBL CONST_08       C7      C8      C9      C10          -0.27   0.0 0
SBL CONST_09       C2      C1      C10     C5           -0.20   0.0 0
SBL CONST_10       C8      C9      C10     C5            0.04   0.0 0
SBL CONST_11       C2      C3      C4      C5           -0.59   0.0 0
SBL CONST_12       C8      C7      C6      C5            0.60   0.0 0
SBL CONST_13       C9      C10     C1      C2          177.43   0.0 0
SBL CONST_14       C6      C5      C4      C3         -177.81   0.0 0
SBL CONST_15       C9      C10     C5      C4         -177.80   0.0 0
SBL CONST_16       C7      C6      C5      C4          177.48   0.0 0
SBL CONST_17       C6      C5      C10     C9            0.51   0.0 0
SBL CONST_18       C6      C7      C8      C9           -0.05   0.0 0
SBL CONST_19       C5      C10     C1      C11         176.94   0.0 0
SBL CONST_20       C9      C10     C1      C11          -5.43   0.0 0
SBL CONST_21       C3      C2      C1      C11        -177.03   0.0 0
SBL CONST_22       H9      C9      C10     C1            2.34   0.0 0
SBL CONST_23       H3      C3      C2      C1         -179.68   0.0 0
SBL CONST_24       HC2     C2      C1      C10        -179.83   0.0 0
SBL CONST_25       H4      C4      C5      C10        -179.49   0.0 0
SBL CONST_26       H6      C6      C5      C10         179.19   0.0 0
SBL CONST_27       H8      C8      C9      C10         179.68   0.0 0
SBL CONST_28       H7      C7      C6      C5         -179.35   0.0 0
SBL CONST_29       O15     C14     N13     C12          39.31   0.0 0
SBL CONST_30       C16     C14     N13     C12        -142.57   0.0 0
SBL CONST_31       HN3     N13     C14     O15        -140.63   0.0 0
SBL Var_01         C10     C1      C11     C12        -162.99  30.0 2
SBL Var_02         C12     B       O3      CB         -177.37  30.0 3
SBL Var_03        H161     C16     C14     N13        -179.94  30.0 3
SBL Var_04         HB2     CB      O3      B            -7.41  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
SBL chir_01   CA      N       CB      C     negativ
SBL chir_02   C12     N13     C11     B     negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
SBL plan-1    C11 0.020
SBL plan-1     C1 0.020
SBL plan-1    C10 0.020
SBL plan-1     C5 0.020
SBL plan-1     C2 0.020
SBL plan-1     C3 0.020
SBL plan-1     C4 0.020
SBL plan-1     C9 0.020
SBL plan-1     C8 0.020
SBL plan-1     C7 0.020
SBL plan-1     C6 0.020
SBL plan-1    HC2 0.020
SBL plan-1     H3 0.020
SBL plan-1     H4 0.020
SBL plan-1     H9 0.020
SBL plan-1     H8 0.020
SBL plan-1     H7 0.020
SBL plan-1     H6 0.020
SBL plan-2    N13 0.020
SBL plan-2    C12 0.020
SBL plan-2    O15 0.020
SBL plan-2    C16 0.020
SBL plan-2    HN3 0.020
SBL plan-2    C14 0.020
SBL plan-3     CA 0.020
SBL plan-3      C 0.020
SBL plan-3      O 0.020
SBL plan-3    OXT 0.020
