# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:26:20 2019
#
#   Inital geometry file: a 112 line input string
#   Ligand name: N-(iodoacetyl)-L-valyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=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
IVF        IVF 'N-(iodoacetyl)-L-valyl-L-phenylalaninamide' ligand 45 23 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_IVF
#
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
IVF         C1     C   C      0   0.318    1.4105   -0.3233   -0.2040
IVF         O1     O   O      0  -0.356    1.2257   -1.1260    0.7320
IVF         CH3    C   CH2    0  -0.358    2.4551   -0.5905   -1.2588
IVF         I1     I   I      0   0.102    4.0940    0.6556   -1.1388
IVF         N2     N   NH1    0  -0.365    0.6669    0.8340   -0.3220
IVF         CA2    C   CH1    0   0.021   -0.4148    1.1528    0.5691
IVF         C2     C   C      0   0.288   -1.7566    1.2094   -0.2105
IVF         O2     O   O      0  -0.398   -1.8260    1.7070   -1.3556
IVF         CB2    C   CH1    0  -0.111   -0.2550    2.5061    1.3039
IVF         CG1    C   CH3    0  -0.212    0.7789    2.3866    2.4024
IVF         CG2    C   CH3    0  -0.221    0.0894    3.6399    0.3640
IVF         N      N   NH1    0  -0.362   -2.8720    0.7212    0.4269
IVF         CA     C   CH1    0   0.015   -4.1643    0.6595   -0.2106
IVF         C      C   C      0   0.282   -4.9233    2.0071   -0.0919
IVF         O      O   O      0  -0.381   -5.9554    2.1136    0.6002
IVF         CB     C   CH2    0  -0.129   -5.0652   -0.4434    0.3711
IVF         CG     C   CR6    0  -0.083   -4.4512   -1.7902    0.2384
IVF         CD1    C   CR16   0  -0.130   -3.8234   -2.3934    1.3343
IVF         CD2    C   CR16   0  -0.124   -4.5058   -2.4736   -0.9824
IVF         CE1    C   CR16   0  -0.122   -3.2554   -3.6604    1.2096
IVF         CE2    C   CR16   0  -0.126   -3.9381   -3.7404   -1.1045
IVF         CZ     C   CR16   0  -0.126   -3.3112   -4.3353   -0.0095
IVF         NXT    N   NH2    0  -0.426   -4.4241    3.0686   -0.7917
IVF         H1     H   HCH2   0   0.153    2.8227   -1.6364   -1.1247
IVF         H2     H   HCH2   0   0.135    2.0257   -0.4877   -2.2821
IVF         H4     H   HNH1   0   0.245    0.7919    1.4368   -1.1020
IVF         H5     H   HCH1   0   0.142   -0.4627    0.3365    1.3553
IVF         H6     H   HCH1   0   0.097   -1.2540    2.7261    1.7790
IVF         H7     H   HCH3   0   0.087    1.7814    2.1352    1.9803
IVF         H8     H   HCH3   0   0.081    0.8604    3.3558    2.9516
IVF         H9     H   HCH3   0   0.079    0.4918    1.5888    3.1292
IVF         H10    H   HCH3   0   0.080    1.1562    3.5817    0.0387
IVF         H11    H   HCH3   0   0.092   -0.5638    3.6087   -0.5429
IVF         H12    H   HCH3   0   0.081   -0.0611    4.6187    0.8806
IVF         H13    H   HNH1   0   0.239   -2.7852    0.2857    1.3152
IVF         H14    H   HCH1   0   0.126   -4.0060    0.4501   -1.3142
IVF         H15    H   HCH2   0   0.115   -5.2960   -0.2127    1.4457
IVF         H16    H   HCH2   0   0.120   -6.0401   -0.4028   -0.1859
IVF         H17    H   HCR6   0   0.128   -3.7850   -1.8688    2.3006
IVF         H18    H   HCR6   0   0.132   -5.0015   -2.0066   -1.8465
IVF         H19    H   HCR6   0   0.135   -2.7616   -4.1269    2.0748
IVF         H20    H   HCR6   0   0.133   -3.9859   -4.2715   -2.0665
IVF         H21    H   HCR6   0   0.134   -2.8623   -5.3345   -0.1071
IVF         H22    H   HNH2   0   0.247   -3.5994    2.9797   -1.3347
IVF         H23    H   HNH2   0   0.227   -4.8844    3.9433   -0.7498
#
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
IVF   CG2     CB2   single        1.513 0.020     1.513
IVF   CH3     C1    single        1.508 0.020     1.508
IVF   CB2     CG1   single        1.513 0.020     1.513
IVF   CB2     CA2   single        1.548 0.020     1.548
IVF   N2      C1    single        1.381 0.020     1.381
IVF   N2      CA2   single        1.437 0.020     1.437
IVF   C1      O1    double        1.247 0.020     1.247
IVF   CA2     C2    single        1.553 0.020     1.553
IVF   C2      O2    double        1.250 0.020     1.250
IVF   C2      N     single        1.374 0.020     1.374
IVF   N       CA    single        1.442 0.020     1.442
IVF   O       C     double        1.247 0.020     1.247
IVF   CA      C     single        1.551 0.020     1.551
IVF   CA      CB    single        1.538 0.020     1.538
IVF   CD2     CE2   aromatic      1.394 0.020     1.394
IVF   CD2     CG    aromatic      1.400 0.020     1.400
IVF   CE2     CZ    aromatic      1.395 0.020     1.395
IVF   C       NXT   single        1.366 0.020     1.366
IVF   CB      CG    single        1.486 0.020     1.486
IVF   CG      CD1   aromatic      1.400 0.020     1.400
IVF   CZ      CE1   aromatic      1.395 0.020     1.395
IVF   CE1     CD1   aromatic      1.394 0.020     1.394
IVF   CH3     H1    single        0.970 0.020     1.090
IVF   CH3     H2    single        0.970 0.020     1.090
IVF   N2      H4    single        0.860 0.020     1.020
IVF   CA2     H5    single        0.970 0.020     1.090
IVF   CB2     H6    single        0.970 0.020     1.090
IVF   CG1     H7    single        0.970 0.020     1.090
IVF   CG1     H8    single        0.970 0.020     1.090
IVF   CG1     H9    single        0.970 0.020     1.090
IVF   CG2     H10   single        0.970 0.020     1.090
IVF   CG2     H11   single        0.970 0.020     1.090
IVF   CG2     H12   single        0.970 0.020     1.090
IVF   N       H13   single        0.860 0.020     1.020
IVF   CA      H14   single        0.970 0.020     1.090
IVF   CB      H15   single        0.970 0.020     1.090
IVF   CB      H16   single        0.970 0.020     1.090
IVF   CD1     H17   single        0.930 0.020     1.080
IVF   CD2     H18   single        0.930 0.020     1.080
IVF   CE1     H19   single        0.930 0.020     1.080
IVF   CE2     H20   single        0.930 0.020     1.080
IVF   CZ      H21   single        0.930 0.020     1.080
IVF   NXT     H22   single        0.860 0.020     1.020
IVF   NXT     H23   single        0.860 0.020     1.020
IVF   CH3     I1    single        2.062 0.020     2.062
#
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
IVF   N2      C1      CH3         117.50 3.000
IVF   N2      C1      O1          121.60 3.000
IVF   CH3     C1      O1          120.90 3.000
IVF   H2      CH3     H1          108.87 3.000
IVF   H2      CH3     I1          107.69 3.000
IVF   H1      CH3     I1          107.30 3.000
IVF   I1      CH3     C1          113.74 3.000
IVF   H2      CH3     C1          111.03 3.000
IVF   H1      CH3     C1          108.06 3.000
IVF   H4      N2      CA2         116.54 3.000
IVF   H4      N2      C1          120.52 3.000
IVF   CA2     N2      C1          122.56 3.000
IVF   H5      CA2     CB2         107.72 3.000
IVF   H5      CA2     C2          109.74 3.000
IVF   CB2     CA2     C2          107.20 3.000
IVF   H5      CA2     N2          107.57 3.000
IVF   C2      CA2     N2          110.31 3.000
IVF   CB2     CA2     N2          114.23 3.000
IVF   N       C2      O2          121.40 3.000
IVF   N       C2      CA2         117.10 3.000
IVF   O2      C2      CA2         121.48 3.000
IVF   H6      CB2     CG2         108.49 3.000
IVF   H6      CB2     CG1         108.35 3.000
IVF   CG2     CB2     CG1         110.78 3.000
IVF   H6      CB2     CA2         106.20 3.000
IVF   CG1     CB2     CA2         110.25 3.000
IVF   CG2     CB2     CA2         112.57 3.000
IVF   H9      CG1     H8          108.57 3.000
IVF   H9      CG1     H7          108.43 3.000
IVF   H8      CG1     H7          108.40 3.000
IVF   H9      CG1     CB2         110.69 3.000
IVF   H8      CG1     CB2         109.77 3.000
IVF   H7      CG1     CB2         110.91 3.000
IVF   H12     CG2     H11         108.72 3.000
IVF   H12     CG2     H10         108.01 3.000
IVF   H11     CG2     H10         108.68 3.000
IVF   H12     CG2     CB2         109.81 3.000
IVF   H11     CG2     CB2         110.49 3.000
IVF   H10     CG2     CB2         111.06 3.000
IVF   H13     N       CA          117.06 3.000
IVF   H13     N       C2          119.98 3.000
IVF   CA      N       C2          122.51 3.000
IVF   H14     CA      CB          108.50 3.000
IVF   H14     CA      C           107.64 3.000
IVF   CB      CA      C           107.90 3.000
IVF   H14     CA      N           108.24 3.000
IVF   CB      CA      N           112.85 3.000
IVF   C       CA      N           111.55 3.000
IVF   NXT     C       O           121.35 3.000
IVF   NXT     C       CA          117.21 3.000
IVF   O       C       CA          121.44 3.000
IVF   H16     CB      H15         106.78 3.000
IVF   H16     CB      CG          110.31 3.000
IVF   H15     CB      CG          110.89 3.000
IVF   H16     CB      CA          107.15 3.000
IVF   H15     CB      CA          109.56 3.000
IVF   CG      CB      CA          111.96 3.000
IVF   CD2     CG      CD1         119.33 3.000
IVF   CD1     CG      CB          120.40 3.000
IVF   CD2     CG      CB          120.27 3.000
IVF   H17     CD1     CE1         119.85 3.000
IVF   H17     CD1     CG          119.86 3.000
IVF   CE1     CD1     CG          120.29 3.000
IVF   H18     CD2     CE2         120.03 3.000
IVF   H18     CD2     CG          119.68 3.000
IVF   CE2     CD2     CG          120.28 3.000
IVF   H19     CE1     CZ          120.02 3.000
IVF   H19     CE1     CD1         119.87 3.000
IVF   CZ      CE1     CD1         120.11 3.000
IVF   H20     CE2     CZ          120.01 3.000
IVF   H20     CE2     CD2         119.86 3.000
IVF   CZ      CE2     CD2         120.13 3.000
IVF   H21     CZ      CE2         120.09 3.000
IVF   H21     CZ      CE1         120.06 3.000
IVF   CE2     CZ      CE1         119.86 3.000
IVF   H23     NXT     H22         119.30 3.000
IVF   H23     NXT     C           119.70 3.000
IVF   H22     NXT     C           120.99 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
IVF CONST_01       CZ      CE2     CD2     CG           -0.01   0.0 0
IVF CONST_02       CZ      CE1     CD1     CG           -0.07   0.0 0
IVF CONST_03       CE2     CD2     CG      CD1          -0.13   0.0 0
IVF CONST_04       CE2     CZ      CE1     CD1          -0.07   0.0 0
IVF CONST_05       CE1     CZ      CE2     CD2           0.11   0.0 0
IVF CONST_06       CE1     CD1     CG      CD2           0.17   0.0 0
IVF CONST_07       CE2     CD2     CG      CB         -179.56   0.0 0
IVF CONST_08       CE1     CD1     CG      CB          179.60   0.0 0
IVF CONST_09       H20     CE2     CD2     CG          179.93   0.0 0
IVF CONST_10       H19     CE1     CD1     CG          179.85   0.0 0
IVF CONST_11       H18     CD2     CG      CD1         179.75   0.0 0
IVF CONST_12       H21     CZ      CE1     CD1         179.96   0.0 0
IVF CONST_13       H17     CD1     CG      CD2        -179.34   0.0 0
IVF CONST_14       CA2     N2      C1      O1           -3.80   0.0 0
IVF CONST_15       CA2     N2      C1      CH3         175.77   0.0 0
IVF CONST_16       CA      N       C2      CA2        -177.04   0.0 0
IVF CONST_17       CA      N       C2      O2            4.65   0.0 0
IVF CONST_18       H4      N2      C1      O1         -176.52   0.0 0
IVF CONST_19       H13     N       C2      CA2          -5.03   0.0 0
IVF CONST_20       H22     NXT     C       CA           -1.32   0.0 0
IVF CONST_21       H23     NXT     C       CA          179.39   0.0 0
IVF Var_01         CD2     CG      CB      CA          -79.54  30.0 2
IVF Var_02         I1      CH3     C1      O1         -109.05  30.0 2
IVF Var_03         H10     CG2     CB2     CA2         -74.99  30.0 3
IVF Var_04         H7      CG1     CB2     CA2          62.33  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
IVF chir_01   CA2     CB2     N2      C2    positiv
IVF chir_02   CA      N       C       CB    positiv
#
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
IVF plan-1     CB 0.020
IVF plan-1     CG 0.020
IVF plan-1    CD1 0.020
IVF plan-1    CD2 0.020
IVF plan-1    CE1 0.020
IVF plan-1    CE2 0.020
IVF plan-1     CZ 0.020
IVF plan-1    H17 0.020
IVF plan-1    H18 0.020
IVF plan-1    H19 0.020
IVF plan-1    H20 0.020
IVF plan-1    H21 0.020
IVF plan-2     C1 0.020
IVF plan-2     O1 0.020
IVF plan-2    CH3 0.020
IVF plan-2     N2 0.020
IVF plan-2    CA2 0.020
IVF plan-2     H4 0.020
IVF plan-3    CA2 0.020
IVF plan-3     C2 0.020
IVF plan-3     O2 0.020
IVF plan-3      N 0.020
IVF plan-3     CA 0.020
IVF plan-3    H13 0.020
IVF plan-4     CA 0.020
IVF plan-4      C 0.020
IVF plan-4      O 0.020
IVF plan-4    NXT 0.020
IVF plan-4    H22 0.020
IVF plan-4    H23 0.020
