# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:22:42 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: N-(4-phenylbutyl)formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CNCCCCc1ccccc1
#
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
 V87  V87  N-(4-phenylbutyl)formamide  ligand  28  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_V87
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
 V87  CAC  C  C1    0   0.248  -14.1446  -8.0603  -12.9397
 V87  NAD  N  NH1   0  -0.585  -12.8902  -8.5140  -13.0085
 V87  OAE  O  O     0  -0.501  -14.5277  -7.1431  -12.2311
 V87  CAF  C  CH2   0  -0.282  -11.7822  -7.9287  -12.2839
 V87  CAG  C  CH2   0  -0.428  -11.1588  -6.7343  -12.9973
 V87  CAH  C  CH2   0  -0.419   -9.9960  -6.1452  -12.2095
 V87  CAI  C  CH2   0  -0.503   -9.3481  -4.9559  -12.9200
 V87  CAJ  C  CR6   0   0.139   -8.2351  -4.3471  -12.1127
 V87  CAK  C  CR16  0  -0.320   -8.4335  -3.1717  -11.3924
 V87  CAL  C  CR16  0  -0.239   -7.4177  -2.6273  -10.6162
 V87  CAM  C  CR16  0  -0.276   -6.1818  -3.2553  -10.5462
 V87  CAN  C  CR16  0  -0.240   -5.9701  -4.4285  -11.2606
 V87  CAO  C  CR16  0  -0.308   -6.9881  -4.9666  -12.0359
 V87  H1   H  H     0   0.201  -14.8245  -8.6208  -13.5996
 V87  H2   H  HNH1  0   0.406  -12.6953  -9.2501  -13.6674
 V87  H3   H  HCH2  0   0.247  -11.0352  -8.7099  -12.1383
 V87  H4   H  HCH2  0   0.240  -12.1301  -7.6332  -11.2928
 V87  H5   H  HCH2  0   0.226  -11.9246  -5.9688  -13.1512
 V87  H6   H  HCH2  0   0.223  -10.8166  -7.0433  -13.9897
 V87  H7   H  HCH2  0   0.226  -10.3434  -5.8294  -11.2208
 V87  H8   H  HCH2  0   0.224   -9.2386  -6.9167  -12.0380
 V87  H9   H  HCH2  0   0.239   -8.9659  -5.2839  -13.8910
 V87  H10  H  HCH2  0   0.238  -10.1086  -4.1970  -13.1217
 V87  H11  H  HCR6  0   0.244   -9.3957  -2.6743  -11.4400
 V87  H12  H  HCR6  0   0.252   -7.5929  -1.7102  -10.0680
 V87  H13  H  HCR6  0   0.252   -5.3891  -2.8340   -9.9415
 V87  H14  H  HCR6  0   0.252   -5.0083  -4.9237  -11.2169
 V87  H15  H  HCR6  0   0.245   -6.8086  -5.8813  -12.5899

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
 V87  OAE  CAC  double    1.221  0.020  1.221
 V87  CAG  CAH  single    1.523  0.020  1.523
 V87  CAG  CAF  single    1.524  0.020  1.524
 V87  CAC  NAD  single    1.336  0.020  1.336
 V87  CAI  CAH  single    1.529  0.020  1.529
 V87  CAI  CAJ  single    1.504  0.020  1.504
 V87  NAD  CAF  single    1.448  0.020  1.448
 V87  CAO  CAJ  aromatic  1.395  0.020  1.395
 V87  CAO  CAN  aromatic  1.388  0.020  1.388
 V87  CAJ  CAK  aromatic  1.393  0.020  1.393
 V87  CAN  CAM  aromatic  1.390  0.020  1.390
 V87  CAK  CAL  aromatic  1.389  0.020  1.389
 V87  CAM  CAL  aromatic  1.388  0.020  1.388
 V87  CAC  H1   single    0.930  0.020  1.080
 V87  NAD  H2   single    0.860  0.020  1.020
 V87  CAF  H3   single    0.970  0.020  1.090
 V87  CAF  H4   single    0.970  0.020  1.090
 V87  CAG  H5   single    0.970  0.020  1.090
 V87  CAG  H6   single    0.970  0.020  1.090
 V87  CAH  H7   single    0.970  0.020  1.090
 V87  CAH  H8   single    0.970  0.020  1.090
 V87  CAI  H9   single    0.970  0.020  1.090
 V87  CAI  H10  single    0.970  0.020  1.090
 V87  CAK  H11  single    0.930  0.020  1.080
 V87  CAL  H12  single    0.930  0.020  1.080
 V87  CAM  H13  single    0.930  0.020  1.080
 V87  CAN  H14  single    0.930  0.020  1.080
 V87  CAO  H15  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
 V87  H1   CAC  OAE  122.46  3.000
 V87  H1   CAC  NAD  112.10  3.000
 V87  OAE  CAC  NAD  125.44  3.000
 V87  H2   NAD  CAF  118.36  3.000
 V87  H2   NAD  CAC  117.63  3.000
 V87  CAF  NAD  CAC  123.76  3.000
 V87  H4   CAF  H3   106.93  3.000
 V87  H4   CAF  CAG  110.08  3.000
 V87  H3   CAF  CAG  110.10  3.000
 V87  H4   CAF  NAD  108.67  3.000
 V87  H3   CAF  NAD  107.54  3.000
 V87  CAG  CAF  NAD  113.30  3.000
 V87  H6   CAG  H5   106.80  3.000
 V87  H6   CAG  CAH  109.85  3.000
 V87  H5   CAG  CAH  109.67  3.000
 V87  H6   CAG  CAF  109.34  3.000
 V87  H5   CAG  CAF  109.14  3.000
 V87  CAH  CAG  CAF  111.91  3.000
 V87  H8   CAH  H7   106.34  3.000
 V87  H8   CAH  CAI  109.14  3.000
 V87  H7   CAH  CAI  109.26  3.000
 V87  H8   CAH  CAG  109.67  3.000
 V87  H7   CAH  CAG  109.66  3.000
 V87  CAI  CAH  CAG  112.58  3.000
 V87  H10  CAI  H9   106.70  3.000
 V87  H10  CAI  CAJ  109.44  3.000
 V87  H9   CAI  CAJ  109.84  3.000
 V87  H10  CAI  CAH  109.33  3.000
 V87  H9   CAI  CAH  109.10  3.000
 V87  CAJ  CAI  CAH  112.27  3.000
 V87  CAO  CAJ  CAK  118.28  3.000
 V87  CAK  CAJ  CAI  120.92  3.000
 V87  CAO  CAJ  CAI  120.77  3.000
 V87  H11  CAK  CAL  119.58  3.000
 V87  H11  CAK  CAJ  119.40  3.000
 V87  CAL  CAK  CAJ  121.02  3.000
 V87  H12  CAL  CAM  120.11  3.000
 V87  H12  CAL  CAK  119.77  3.000
 V87  CAM  CAL  CAK  120.12  3.000
 V87  H13  CAM  CAN  120.28  3.000
 V87  H13  CAM  CAL  120.28  3.000
 V87  CAN  CAM  CAL  119.44  3.000
 V87  H14  CAN  CAO  119.78  3.000
 V87  H14  CAN  CAM  120.04  3.000
 V87  CAO  CAN  CAM  120.18  3.000
 V87  H15  CAO  CAN  119.41  3.000
 V87  H15  CAO  CAJ  119.64  3.000
 V87  CAN  CAO  CAJ  120.95  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
 V87  CONST_01  CAM  CAN  CAO  CAJ     0.00   0.0  0
 V87  CONST_02  CAM  CAL  CAK  CAJ     0.00   0.0  0
 V87  CONST_03  CAN  CAO  CAJ  CAK     0.00   0.0  0
 V87  CONST_04  CAN  CAM  CAL  CAK     0.00   0.0  0
 V87  CONST_05  CAO  CAJ  CAK  CAL     0.00   0.0  0
 V87  CONST_06  CAO  CAN  CAM  CAL     0.00   0.0  0
 V87  CONST_07  CAN  CAO  CAJ  CAI   180.00   0.0  0
 V87  CONST_08  CAL  CAK  CAJ  CAI   180.00   0.0  0
 V87  CONST_09  H14  CAN  CAO  CAJ   180.00   0.0  0
 V87  CONST_10  H12  CAL  CAK  CAJ   180.00   0.0  0
 V87  CONST_11  H15  CAO  CAJ  CAK   180.00   0.0  0
 V87  CONST_12  H13  CAM  CAL  CAK   180.00   0.0  0
 V87  CONST_13  H11  CAK  CAL  CAM   180.00   0.0  0
 V87  CONST_14  CAF  NAD  CAC  OAE     0.00   0.0  0
 V87  CONST_15  H2   NAD  CAC  OAE   180.00   0.0  0
 V87  Var_01    CAO  CAJ  CAI  CAH    76.46  30.0  2
 V87  Var_02    CAJ  CAI  CAH  CAG   177.83  30.0  1
 V87  Var_03    CAG  CAF  NAD  CAC   -84.15  30.0  3
 V87  Var_04    CAH  CAG  CAF  NAD  -179.90  30.0  2
 V87  Var_05    CAI  CAH  CAG  CAF   179.30  30.0  3

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
 V87  plan-1  CAI  0.020
 V87  plan-1  CAJ  0.020
 V87  plan-1  CAK  0.020
 V87  plan-1  CAL  0.020
 V87  plan-1  CAM  0.020
 V87  plan-1  CAN  0.020
 V87  plan-1  CAO  0.020
 V87  plan-1  H11  0.020
 V87  plan-1  H12  0.020
 V87  plan-1  H13  0.020
 V87  plan-1  H14  0.020
 V87  plan-1  H15  0.020
 V87  plan-2  CAC  0.020
 V87  plan-2  NAD  0.020
 V87  plan-2  OAE  0.020
 V87  plan-2  CAF  0.020
 V87  plan-2  H1   0.020
 V87  plan-2  H2   0.020

