# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 00:29:03 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 1,1'-(1E)-but-1-ene-1,4-diyldibenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cc1ccccc1)/C=C/c2ccccc2
#
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
 1PB  1PB  1,1'-(1E)-but-1-ene-1,4-diyldibenzene  ligand  32  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1PB
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
 1PB  CP    C  CR16  0  -0.274  -0.3548  -0.1672  -5.7808
 1PB  CA    C  C1    0  -0.301  -0.4285  -0.3896   1.6469
 1PB  CB    C  C1    0  -0.209   0.4803  -0.3555   0.6708
 1PB  CC    C  CH2   0  -0.480   0.1732  -0.5963  -0.7705
 1PB  CD    C  CH2   0  -0.511   0.4814   0.6358  -1.6355
 1PB  CG    C  CR6   0   0.150  -0.1988  -0.1481   3.0752
 1PB  CH    C  CR16  0  -0.320  -1.2750  -0.2633   3.9586
 1PB  CI    C  CR16  0  -0.240  -1.1144  -0.0477   5.3203
 1PB  C1    C  CR6   0   0.135   0.1991   0.3826  -3.0895
 1PB  CJ    C  CR16  0  -0.274   0.1319   0.2895   5.8288
 1PB  CK    C  CR16  0  -0.233   1.2129   0.4103   4.9615
 1PB  CL    C  CR16  0  -0.330   1.0509   0.1950   3.6032
 1PB  CN    C  CR16  0  -0.310   1.1692  -0.1789  -3.9174
 1PB  CO    C  CR16  0  -0.240   0.8975  -0.4521  -5.2516
 1PB  CQ    C  CR16  0  -0.240  -1.3302   0.3927  -4.9658
 1PB  CR    C  CR16  0  -0.311  -1.0532   0.6629  -3.6319
 1PB  HP    H  HCR6  0   0.253  -0.5673  -0.3768  -6.8213
 1PB  HA    H  H     0   0.239  -1.4563  -0.6234   1.3803
 1PB  HB    H  H     0   0.248   1.5178  -0.1235   0.8976
 1PB  HCC1  H  HCH2  0   0.244  -0.8756  -0.8774  -0.8938
 1PB  HCC2  H  HCH2  0   0.244   0.7718  -1.4371  -1.1372
 1PB  HDC1  H  HCH2  0   0.248  -0.1141   1.4796  -1.2790
 1PB  HDC2  H  HCH2  0   0.246   1.5304   0.9130  -1.5017
 1PB  HH    H  HCR6  0   0.251  -2.2522  -0.5286   3.5724
 1PB  HI    H  HCR6  0   0.256  -1.9642  -0.1433   5.9838
 1PB  HJ    H  HCR6  0   0.256   0.2626   0.4569   6.8899
 1PB  HK    H  HCR6  0   0.257   2.1889   0.6752   5.3475
 1PB  HL    H  HCR6  0   0.250   1.9081   0.2972   2.9493
 1PB  HN    H  HCR6  0   0.245   2.1508  -0.4026  -3.5147
 1PB  HO    H  HCR6  0   0.253   1.6667  -0.8846  -5.8790
 1PB  HQ    H  HCR6  0   0.253  -2.3074   0.6250  -5.3697
 1PB  HR    H  HCR6  0   0.245  -1.8212   1.1021  -3.0051

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
 1PB  CP  CO    aromatic  1.389  0.020  1.389
 1PB  CP  CQ    aromatic  1.389  0.020  1.389
 1PB  CP  HP    single    0.930  0.020  1.080
 1PB  CA  CB    double    1.334  0.020  1.334
 1PB  CA  CG    single    1.467  0.020  1.467
 1PB  CA  HA    single    0.930  0.020  1.080
 1PB  CB  CC    single    1.493  0.020  1.493
 1PB  CB  HB    single    0.930  0.020  1.080
 1PB  CC  CD    single    1.537  0.020  1.537
 1PB  CC  HCC1  single    0.970  0.020  1.090
 1PB  CC  HCC2  single    0.970  0.020  1.090
 1PB  CD  C1    single    1.503  0.020  1.503
 1PB  CD  HDC1  single    0.970  0.020  1.090
 1PB  CD  HDC2  single    0.970  0.020  1.090
 1PB  CG  CH    aromatic  1.397  0.020  1.397
 1PB  CG  CL    aromatic  1.399  0.020  1.399
 1PB  CH  CI    aromatic  1.388  0.020  1.388
 1PB  CH  HH    single    0.930  0.020  1.080
 1PB  CI  CJ    aromatic  1.388  0.020  1.388
 1PB  CI  HI    single    0.930  0.020  1.080
 1PB  C1  CN    aromatic  1.393  0.020  1.393
 1PB  C1  CR    aromatic  1.393  0.020  1.393
 1PB  CJ  CK    aromatic  1.391  0.020  1.391
 1PB  CJ  HJ    single    0.930  0.020  1.080
 1PB  CK  CL    aromatic  1.385  0.020  1.385
 1PB  CK  HK    single    0.930  0.020  1.080
 1PB  CL  HL    single    0.930  0.020  1.080
 1PB  CN  CO    aromatic  1.389  0.020  1.389
 1PB  CN  HN    single    0.930  0.020  1.080
 1PB  CO  HO    single    0.930  0.020  1.080
 1PB  CQ  CR    aromatic  1.389  0.020  1.389
 1PB  CQ  HQ    single    0.930  0.020  1.080
 1PB  CR  HR    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
 1PB  HP    CP  CQ    120.28  3.000
 1PB  HP    CP  CO    120.23  3.000
 1PB  CQ    CP  CO    119.49  3.000
 1PB  HA    CA  CG    114.98  3.000
 1PB  HA    CA  CB    118.03  3.000
 1PB  CG    CA  CB    126.99  3.000
 1PB  HB    CB  CC    115.60  3.000
 1PB  HB    CB  CA    120.19  3.000
 1PB  CC    CB  CA    124.20  3.000
 1PB  HCC2  CC  HCC1  106.81  3.000
 1PB  HCC2  CC  CD    108.51  3.000
 1PB  HCC1  CC  CD    109.59  3.000
 1PB  HCC2  CC  CB    109.54  3.000
 1PB  HCC1  CC  CB    110.35  3.000
 1PB  CD    CC  CB    111.89  3.000
 1PB  HDC2  CD  HDC1  106.70  3.000
 1PB  HDC2  CD  C1    109.96  3.000
 1PB  HDC1  CD  C1    110.09  3.000
 1PB  HDC2  CD  CC    109.08  3.000
 1PB  HDC1  CD  CC    109.04  3.000
 1PB  C1    CD  CC    111.83  3.000
 1PB  CL    CG  CH    118.00  3.000
 1PB  CL    CG  CA    123.21  3.000
 1PB  CH    CG  CA    118.79  3.000
 1PB  HH    CH  CI    119.47  3.000
 1PB  HH    CH  CG    119.30  3.000
 1PB  CI    CH  CG    121.23  3.000
 1PB  HI    CI  CJ    120.13  3.000
 1PB  HI    CI  CH    119.79  3.000
 1PB  CJ    CI  CH    120.08  3.000
 1PB  CR    C1  CN    118.40  3.000
 1PB  CR    C1  CD    120.77  3.000
 1PB  CN    C1  CD    120.80  3.000
 1PB  HJ    CJ  CK    120.26  3.000
 1PB  HJ    CJ  CI    120.36  3.000
 1PB  CK    CJ  CI    119.38  3.000
 1PB  HK    CK  CL    119.56  3.000
 1PB  HK    CK  CJ    119.97  3.000
 1PB  CL    CK  CJ    120.47  3.000
 1PB  HL    CL  CK    119.01  3.000
 1PB  HL    CL  CG    120.15  3.000
 1PB  CK    CL  CG    120.85  3.000
 1PB  HN    CN  CO    119.56  3.000
 1PB  HN    CN  C1    119.52  3.000
 1PB  CO    CN  C1    120.92  3.000
 1PB  HO    CO  CN    119.75  3.000
 1PB  HO    CO  CP    120.11  3.000
 1PB  CN    CO  CP    120.14  3.000
 1PB  HQ    CQ  CR    119.77  3.000
 1PB  HQ    CQ  CP    120.10  3.000
 1PB  CR    CQ  CP    120.13  3.000
 1PB  HR    CR  CQ    119.52  3.000
 1PB  HR    CR  C1    119.55  3.000
 1PB  CQ    CR  C1    120.93  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
 1PB  CONST_01  C1  CN  CO  CP     0.00   0.0  0
 1PB  CONST_02  C1  CR  CQ  CP     0.00   0.0  0
 1PB  CONST_03  CJ  CI  CH  CG     0.00   0.0  0
 1PB  CONST_04  CJ  CK  CL  CG     0.00   0.0  0
 1PB  CONST_05  CK  CL  CG  CH     0.00   0.0  0
 1PB  CONST_06  CK  CJ  CI  CH     0.00   0.0  0
 1PB  CONST_07  CL  CG  CH  CI     0.00   0.0  0
 1PB  CONST_08  CL  CK  CJ  CI     0.00   0.0  0
 1PB  CONST_09  CQ  CR  C1  CN     0.00   0.0  0
 1PB  CONST_10  CQ  CP  CO  CN     0.00   0.0  0
 1PB  CONST_11  CR  CQ  CP  CO     0.00   0.0  0
 1PB  CONST_12  CR  C1  CN  CO     0.00   0.0  0
 1PB  CONST_13  CI  CH  CG  CA   180.00   0.0  0
 1PB  CONST_14  CK  CL  CG  CA   180.00   0.0  0
 1PB  CONST_15  CO  CN  C1  CD   180.00   0.0  0
 1PB  CONST_16  CQ  CR  C1  CD   180.00   0.0  0
 1PB  CONST_17  HN  CN  CO  CP   180.00   0.0  0
 1PB  CONST_18  HR  CR  CQ  CP   180.00   0.0  0
 1PB  CONST_19  HI  CI  CH  CG   180.00   0.0  0
 1PB  CONST_20  HK  CK  CL  CG   180.00   0.0  0
 1PB  CONST_21  HL  CL  CG  CH   180.00   0.0  0
 1PB  CONST_22  HJ  CJ  CI  CH   180.00   0.0  0
 1PB  CONST_23  HO  CO  CN  C1   180.00   0.0  0
 1PB  CONST_24  HQ  CQ  CR  C1   180.00   0.0  0
 1PB  CONST_25  HH  CH  CI  CJ   180.00   0.0  0
 1PB  CONST_26  HP  CP  CO  CN   180.00   0.0  0
 1PB  Var_01    CH  CG  CA  CB  -178.32  30.0  2
 1PB  Var_02    CN  C1  CD  CC   -87.17  30.0  2
 1PB  Var_03    CG  CA  CB  CC  -179.23   0.0  2
 1PB  Var_04    C1  CD  CC  CB   178.80  30.0  3
 1PB  Var_05    CD  CC  CB  CA   117.93  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
 1PB  plan-1  CP  0.020
 1PB  plan-1  CD  0.020
 1PB  plan-1  C1  0.020
 1PB  plan-1  CN  0.020
 1PB  plan-1  CO  0.020
 1PB  plan-1  CQ  0.020
 1PB  plan-1  CR  0.020
 1PB  plan-1  HP  0.020
 1PB  plan-1  HN  0.020
 1PB  plan-1  HO  0.020
 1PB  plan-1  HQ  0.020
 1PB  plan-1  HR  0.020
 1PB  plan-2  CA  0.020
 1PB  plan-2  CG  0.020
 1PB  plan-2  CH  0.020
 1PB  plan-2  CI  0.020
 1PB  plan-2  CJ  0.020
 1PB  plan-2  CK  0.020
 1PB  plan-2  CL  0.020
 1PB  plan-2  HH  0.020
 1PB  plan-2  HI  0.020
 1PB  plan-2  HJ  0.020
 1PB  plan-2  HK  0.020
 1PB  plan-2  HL  0.020
 1PB  plan-3  CA  0.020
 1PB  plan-3  CB  0.020
 1PB  plan-3  CC  0.020
 1PB  plan-3  CG  0.020
 1PB  plan-3  HA  0.020
 1PB  plan-3  HB  0.020

