# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 14:59:49 2012
#
#   Inital geometry file: a 114 line input string
#   Ligand name: N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-norvaline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCC[C@H](N[S](=O)(=O)c1cccc2c(cccc12)N(C)C)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
9NV        9NV 'N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-norvaline' L-peptide 46 24 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_9NV
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
9NV         N      N   NC1   .          1.8123    0.4800    0.6528
9NV         CA     C   CH1   .          3.1158    0.9678    1.0007
9NV         C      C   C     .          3.0219    2.2583    1.8096
9NV         O      O   O     .          2.2167    3.1870    1.7123
9NV         CB     C   CH2   .          4.0269    1.2689   -0.2050
9NV         CG     C   CH2   .          4.7283    0.0227   -0.6991
9NV         CD     C   CH3   .          5.6427    0.3388   -1.8546
9NV         OXT    O   OH1   .          3.9831    2.3633    2.7675
9NV         S8     S   S     .          1.3362   -1.0647    0.8382
9NV         O9     O   OS    .          1.6561   -1.8075   -0.3110
9NV         O10    O   OS    .          1.8894   -1.5829    2.0308
9NV         C11    C   CR6   .         -0.3411   -0.8821    0.9970
9NV         C12    C   CR16  .         -0.9010   -1.2368    2.2154
9NV         C13    C   CR16  .         -2.2796   -1.1265    2.4568
9NV         C14    C   CR16  .         -3.1138   -0.6570    1.4734
9NV         C15    C   CR66  .         -2.6053   -0.2747    0.2017
9NV         C16    C   CR66  .         -1.2042   -0.3890   -0.0403
9NV         C17    C   CR16  .         -0.7034   -0.0041   -1.3204
9NV         C18    C   CR16  .         -1.5447    0.4640   -2.2953
9NV         C19    C   CR16  .         -2.9277    0.5796   -2.0665
9NV         C20    C   CR6   .         -3.4777    0.2206   -0.8433
9NV         N21    N   NT    .         -4.8791    0.3347   -0.5985
9NV         C23    C   CH3   .         -5.4162    1.5500   -0.0188
9NV         C22    C   CH3   .         -5.7815   -0.7429   -0.9387
9NV        H       H   HNC1  .          1.1678    1.2091    0.4510
9NV        HA      H   HCH1  .          3.6333    0.1955    1.6549
9NV        HB1C    H   HCH2  .          3.4283    1.7270   -1.0346
9NV        HB2C    H   HCH2  .          4.7887    2.0246    0.1262
9NV        HG1C    H   HCH2  .          5.3247   -0.4291    0.1383
9NV        HG2C    H   HCH2  .          3.9722   -0.7448   -1.0191
9NV        HD1C    H   HCH3  .          5.0650    0.7638   -2.7110
9NV        HD2C    H   HCH3  .          6.4205    1.0815   -1.5528
9NV        HD3C    H   HCH3  .          6.1566   -0.5900   -2.2020
9NV        H12     H   HCR6  .         -0.2610   -1.6201    3.0337
9NV        H13     H   HCR6  .         -2.6792   -1.4198    3.4388
9NV        H14     H   HCR6  .         -4.1936   -0.5774    1.6824
9NV        H17     H   HCR6  .          0.3728   -0.0763   -1.5460
9NV        H18     H   HCR6  .         -1.1447    0.7579   -3.2792
9NV        H19     H   HCR6  .         -3.5598    0.9610   -2.8833
9NV        H221    H   HCH3  .         -5.3436   -1.7175   -0.5996
9NV        H222    H   HCH3  .         -6.7491   -0.5713   -0.3976
9NV        H223    H   HCH3  .         -6.0004   -0.8082   -2.0402
9NV        H231    H   HCH3  .         -5.7660    2.2823   -0.7964
9NV        H232    H   HCH3  .         -6.2868    1.2759    0.6335
9NV        H233    H   HCH3  .         -4.6329    2.0486    0.6092
9NV        HXT     H   HOH1  .          3.8749    3.2008    3.2489
#
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
9NV   N       CA    single        1.435 0.020
9NV   N       S8    single        1.627 0.020
9NV   CA      CB    single        1.541 0.020
9NV   CA      C     single        1.526 0.020
9NV   OXT     C     single        1.361 0.020
9NV   O       C     double        1.233 0.020
9NV   CB      CG    single        1.513 0.020
9NV   CG      CD    single        1.507 0.020
9NV   S8      O9    double        1.405 0.020
9NV   S8      O10   double        1.413 0.020
9NV   S8      C11   single        1.695 0.020
9NV   C11     C12   aromatic      1.387 0.020
9NV   C11     C16   aromatic      1.437 0.020
9NV   C12     C13   aromatic      1.404 0.020
9NV   C13     C14   aromatic      1.372 0.020
9NV   C14     C15   aromatic      1.422 0.020
9NV   C15     C16   aromatic      1.426 0.020
9NV   C15     C20   aromatic      1.449 0.020
9NV   C16     C17   aromatic      1.427 0.020
9NV   C17     C18   aromatic      1.370 0.020
9NV   C18     C19   aromatic      1.407 0.020
9NV   C19     C20   aromatic      1.388 0.020
9NV   C20     N21   single        1.427 0.020
9NV   N21     C22   single        1.446 0.020
9NV   N21     C23   single        1.450 0.020
9NV   N      H      single        0.994 0.020
9NV   CA     HA     single        1.137 0.020
9NV   CB     HB1C   single        1.121 0.020
9NV   CB     HB2C   single        1.123 0.020
9NV   CG     HG1C   single        1.123 0.020
9NV   CG     HG2C   single        1.124 0.020
9NV   CD     HD1C   single        1.117 0.020
9NV   CD     HD2C   single        1.117 0.020
9NV   CD     HD3C   single        1.117 0.020
9NV   C12    H12    single        1.107 0.020
9NV   C13    H13    single        1.100 0.020
9NV   C14    H14    single        1.103 0.020
9NV   C17    H17    single        1.102 0.020
9NV   C18    H18    single        1.102 0.020
9NV   C19    H19    single        1.101 0.020
9NV   C22    H221   single        1.121 0.020
9NV   C22    H222   single        1.122 0.020
9NV   C22    H223   single        1.125 0.020
9NV   C23    H231   single        1.124 0.020
9NV   C23    H232   single        1.122 0.020
9NV   C23    H233   single        1.121 0.020
9NV   OXT    HXT    single        0.972 0.020
#
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
9NV  H        N       S8          122.00 3.000
9NV  H        N       CA          112.89 3.000
9NV   S8      N       CA          124.14 3.000
9NV  HA       CA      CB          108.29 3.000
9NV  HA       CA      C           107.31 3.000
9NV   CB      CA      C           106.61 3.000
9NV  HA       CA      N           108.79 3.000
9NV   C       CA      N           111.11 3.000
9NV   CB      CA      N           114.46 3.000
9NV   OXT     C       O           117.30 3.000
9NV   O       C       CA          129.44 3.000
9NV   OXT     C       CA          113.26 3.000
9NV  HB2C     CB     HB1C         107.79 3.000
9NV  HB2C     CB      CG          109.64 3.000
9NV  HB1C     CB      CG          110.02 3.000
9NV  HB2C     CB      CA          107.57 3.000
9NV  HB1C     CB      CA          110.07 3.000
9NV   CG      CB      CA          111.64 3.000
9NV  HG2C     CG     HG1C         107.14 3.000
9NV  HG2C     CG      CD          109.46 3.000
9NV  HG1C     CG      CD          109.51 3.000
9NV  HG2C     CG      CB          110.09 3.000
9NV  HG1C     CG      CB          109.51 3.000
9NV   CD      CG      CB          111.03 3.000
9NV  HD3C     CD     HD2C         108.46 3.000
9NV  HD3C     CD     HD1C         108.41 3.000
9NV  HD2C     CD     HD1C         108.32 3.000
9NV  HD3C     CD      CG          110.07 3.000
9NV  HD2C     CD      CG          110.78 3.000
9NV  HD1C     CD      CG          110.72 3.000
9NV  HXT      OXT     C           109.66 3.000
9NV   C11     S8      O10         110.36 3.000
9NV   C11     S8      O9          111.03 3.000
9NV   O10     S8      O9          114.03 3.000
9NV   C11     S8      N           101.42 3.000
9NV   O10     S8      N           109.25 3.000
9NV   O9      S8      N           110.00 3.000
9NV   C16     C11     C12         118.65 3.000
9NV   C16     C11     S8          124.33 3.000
9NV   C12     C11     S8          117.02 3.000
9NV  H12      C12     C13         117.88 3.000
9NV  H12      C12     C11         120.29 3.000
9NV   C13     C12     C11         121.82 3.000
9NV  H13      C13     C14         120.67 3.000
9NV  H13      C13     C12         119.29 3.000
9NV   C14     C13     C12         120.04 3.000
9NV  H14      C14     C15         120.02 3.000
9NV  H14      C14     C13         118.95 3.000
9NV   C15     C14     C13         121.03 3.000
9NV   C20     C15     C16         119.77 3.000
9NV   C20     C15     C14         121.45 3.000
9NV   C16     C15     C14         118.78 3.000
9NV   C17     C16     C15         118.37 3.000
9NV   C17     C16     C11         121.95 3.000
9NV   C15     C16     C11         119.68 3.000
9NV  H17      C17     C18         118.45 3.000
9NV  H17      C17     C16         120.57 3.000
9NV   C18     C17     C16         120.99 3.000
9NV  H18      C18     C19         118.69 3.000
9NV  H18      C18     C17         120.24 3.000
9NV   C19     C18     C17         121.07 3.000
9NV  H19      C19     C20         121.04 3.000
9NV  H19      C19     C18         118.19 3.000
9NV   C20     C19     C18         120.77 3.000
9NV   N21     C20     C19         121.29 3.000
9NV   N21     C20     C15         119.67 3.000
9NV   C19     C20     C15         119.04 3.000
9NV   C22     N21     C23         119.18 3.000
9NV   C23     N21     C20         119.96 3.000
9NV   C22     N21     C20         120.85 3.000
9NV  H233     C23    H232         108.98 3.000
9NV  H233     C23    H231         108.38 3.000
9NV  H232     C23    H231         108.66 3.000
9NV  H233     C23     N21         109.76 3.000
9NV  H232     C23     N21         108.37 3.000
9NV  H231     C23     N21         112.63 3.000
9NV  H223     C22    H222         108.26 3.000
9NV  H223     C22    H221         108.77 3.000
9NV  H222     C22    H221         108.91 3.000
9NV  H223     C22     N21         113.27 3.000
9NV  H222     C22     N21         108.11 3.000
9NV  H221     C22     N21         109.45 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
9NV CONST_01       C14     C13     C12     C11           0.00   0.0 0
9NV CONST_02       C14     C15     C16     C11          -0.08   0.0 0
9NV CONST_03       C20     C15     C16     C11        -179.92   0.0 0
9NV CONST_04       C18     C17     C16     C11        -179.99   0.0 0
9NV CONST_05       C15     C16     C11     C12           0.03   0.0 0
9NV CONST_06       C17     C16     C11     C12        -179.99   0.0 0
9NV CONST_07       C15     C14     C13     C12          -0.06   0.0 0
9NV CONST_08       C16     C11     C12     C13           0.01   0.0 0
9NV CONST_09       C16     C15     C14     C13           0.10   0.0 0
9NV CONST_10       C20     C15     C14     C13         179.94   0.0 0
9NV CONST_11       C17     C16     C15     C14         179.94   0.0 0
9NV CONST_12       C19     C20     C15     C14        -179.99   0.0 0
9NV CONST_13       C18     C17     C16     C15          -0.01   0.0 0
9NV CONST_14       C18     C19     C20     C15           0.12   0.0 0
9NV CONST_15       C19     C20     C15     C16          -0.15   0.0 0
9NV CONST_16       C19     C18     C17     C16          -0.03   0.0 0
9NV CONST_17       C20     C15     C16     C17           0.10   0.0 0
9NV CONST_18       C20     C19     C18     C17          -0.03   0.0 0
9NV CONST_19       C13     C12     C11     S8         -179.99   0.0 0
9NV CONST_20       C15     C16     C11     S8         -179.97   0.0 0
9NV CONST_21       C17     C16     C11     S8            0.01   0.0 0
9NV CONST_22       N21     C20     C15     C14           0.20   0.0 0
9NV CONST_23       N21     C20     C15     C16        -179.97   0.0 0
9NV CONST_24       N21     C20     C19     C18         179.93   0.0 0
9NV CONST_25      H13      C13     C12     C11         179.99   0.0 0
9NV CONST_26      H17      C17     C16     C11          -0.06   0.0 0
9NV CONST_27      H14      C14     C13     C12        -179.99   0.0 0
9NV CONST_28      H12      C12     C13     C14        -179.98   0.0 0
9NV CONST_29      H19      C19     C20     C15        -179.93   0.0 0
9NV CONST_30      H18      C18     C17     C16         179.99   0.0 0
9NV CONST_31       C22     N21     C20     C15         -92.83   0.0 0
9NV CONST_32       C23     N21     C20     C15          88.03   0.0 0
9NV CONST_33       C22     N21     C20     C19          87.36   0.0 0
9NV CONST_34       C23     N21     C20     C19         -91.78   0.0 0
9NV CONST_35       HXT     OXT     C       CA          180.00   0.0 0
9NV Var_01         C12     C11     S8      N          -115.14  30.0 2
9NV Var_02         C22     N21     C20     C15         -92.83  30.0 2
9NV Var_03         C11     S8      N       CA          153.94  30.0 3
9NV Var_04        H221     C22     N21     C20          45.04  30.0 3
9NV Var_05        H231     C23     N21     C20          93.36  30.0 3
9NV Var_06         CD      CG      CB      CA         -178.52  30.0 3
9NV Var_07        HD1C     CD      CG      CB          -60.51  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
9NV chir_01   CA      N       CB      C     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
9NV plan-1     S8 0.020
9NV plan-1    C11 0.020
9NV plan-1    C12 0.020
9NV plan-1    C13 0.020
9NV plan-1    C14 0.020
9NV plan-1    C15 0.020
9NV plan-1    C16 0.020
9NV plan-1    C17 0.020
9NV plan-1    C18 0.020
9NV plan-1    C19 0.020
9NV plan-1    C20 0.020
9NV plan-1    N21 0.020
9NV plan-1    H12 0.020
9NV plan-1    H13 0.020
9NV plan-1    H14 0.020
9NV plan-1    H17 0.020
9NV plan-1    H18 0.020
9NV plan-1    H19 0.020
9NV plan-2    C20 0.020
9NV plan-2    N21 0.020
9NV plan-2    C23 0.020
9NV plan-2    C22 0.020
9NV plan-3     CA 0.020
9NV plan-3      C 0.020
9NV plan-3      O 0.020
9NV plan-3    OXT 0.020
9NV plan-3    HXT 0.020
