# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:35:33 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-propylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1ccccc1N
#
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
 PRY  PRY  '2-propylaniline          '  ligand  23  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PRY
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
 PRY  C1    C  CR6   0   0.098   0.2899  -0.3460  -0.0449
 PRY  C2    C  CR6   0   0.241  -0.9166   0.0041  -0.6819
 PRY  C3    C  CR16  0  -0.325   1.4575  -0.3696  -0.7996
 PRY  C4    C  CH2   0  -0.522   0.3331  -0.6559   1.4268
 PRY  C5    C  CR16  0  -0.320  -0.8989   0.3200  -2.0451
 PRY  N6    N  NH2   0  -0.858  -2.1012   0.0918   0.0278
 PRY  C7    C  CR16  0  -0.276   1.4735  -0.0540  -2.1524
 PRY  C8    C  CR16  0  -0.268   0.2810   0.2939  -2.7708
 PRY  C9    C  CH2   0  -0.415   0.2137   0.5866   2.3132
 PRY  C10   C  CH3   0  -0.664   0.2476   0.2434   3.7955
 PRY  HC3   H  HCR6  0   0.240   2.3835  -0.6469  -0.3083
 PRY  HC41  H  HCH2  0   0.244   1.2731  -1.1637   1.6566
 PRY  HC42  H  HCH2  0   0.226  -0.4550  -1.3690   1.6976
 PRY  HC5   H  HCR6  0   0.250  -1.8279   0.5871  -2.5367
 PRY  HN61  H  HNH2  0   0.377  -2.9357   0.0553  -0.5364
 PRY  HN62  H  HNH2  0   0.376  -2.1834  -0.5129   0.8294
 PRY  HC7   H  HCR6  0   0.241   2.3994  -0.0826  -2.7116
 PRY  HC8   H  HCR6  0   0.247   0.2626   0.5402  -3.8251
 PRY  HC91  H  HCH2  0   0.223  -0.7113   1.1181   2.0786
 PRY  HC92  H  HCH2  0   0.220   1.0314   1.2722   2.0751
 PRY  H101  H  HCH3  0   0.229   0.1485   1.1369   4.4127
 PRY  H102  H  HCH3  0   0.217  -0.5642  -0.4352   4.0641
 PRY  H103  H  HCH3  0   0.218   1.1861  -0.2429   4.0681

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
 PRY  C1   C2    aromatic  1.408  0.020  1.408
 PRY  C1   C3    aromatic  1.390  0.020  1.390
 PRY  C1   C4    single    1.505  0.020  1.505
 PRY  C2   C5    aromatic  1.399  0.020  1.399
 PRY  C2   N6    single    1.384  0.020  1.384
 PRY  C3   C7    aromatic  1.389  0.020  1.389
 PRY  C3   HC3   single    0.930  0.020  1.080
 PRY  C4   C9    single    1.531  0.020  1.531
 PRY  C4   HC41  single    0.970  0.020  1.090
 PRY  C4   HC42  single    0.970  0.020  1.090
 PRY  C5   C8    aromatic  1.385  0.020  1.385
 PRY  C5   HC5   single    0.930  0.020  1.080
 PRY  N6   HN61  single    0.890  0.020  1.040
 PRY  N6   HN62  single    0.890  0.020  1.040
 PRY  C7   C8    aromatic  1.388  0.020  1.388
 PRY  C7   HC7   single    0.930  0.020  1.080
 PRY  C8   HC8   single    0.930  0.020  1.080
 PRY  C9   C10   single    1.522  0.020  1.522
 PRY  C9   HC91  single    0.970  0.020  1.090
 PRY  C9   HC92  single    0.970  0.020  1.090
 PRY  C10  H101  single    0.970  0.020  1.090
 PRY  C10  H102  single    0.970  0.020  1.090
 PRY  C10  H103  single    0.970  0.020  1.090

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
 PRY  C4    C1   C3    120.21  3.000
 PRY  C4    C1   C2    121.21  3.000
 PRY  C3    C1   C2    118.56  3.000
 PRY  N6    C2   C5    119.74  3.000
 PRY  N6    C2   C1    121.14  3.000
 PRY  C5    C2   C1    119.07  3.000
 PRY  HC3   C3   C7    119.30  3.000
 PRY  HC3   C3   C1    118.40  3.000
 PRY  C7    C3   C1    122.30  3.000
 PRY  HC42  C4   HC41  105.31  3.000
 PRY  HC42  C4   C9    109.18  3.000
 PRY  HC41  C4   C9    108.81  3.000
 PRY  HC42  C4   C1    110.78  3.000
 PRY  HC41  C4   C1    109.04  3.000
 PRY  C9    C4   C1    113.39  3.000
 PRY  HC5   C5   C8    119.78  3.000
 PRY  HC5   C5   C2    119.11  3.000
 PRY  C8    C5   C2    121.11  3.000
 PRY  HN62  N6   HN61  110.86  3.000
 PRY  HN62  N6   C2    116.10  3.000
 PRY  HN61  N6   C2    114.80  3.000
 PRY  HC7   C7   C8    120.77  3.000
 PRY  HC7   C7   C3    120.47  3.000
 PRY  C8    C7   C3    118.75  3.000
 PRY  HC8   C8   C7    120.36  3.000
 PRY  HC8   C8   C5    119.42  3.000
 PRY  C7    C8   C5    120.21  3.000
 PRY  HC92  C9   HC91  106.34  3.000
 PRY  HC92  C9   C10   109.69  3.000
 PRY  HC91  C9   C10   109.74  3.000
 PRY  HC92  C9   C4    108.93  3.000
 PRY  HC91  C9   C4    109.67  3.000
 PRY  C10   C9   C4    112.29  3.000
 PRY  H103  C10  H102  107.51  3.000
 PRY  H103  C10  H101  107.57  3.000
 PRY  H102  C10  H101  107.61  3.000
 PRY  H103  C10  C9    111.28  3.000
 PRY  H102  C10  C9    111.30  3.000
 PRY  H101  C10  C9    111.38  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
 PRY  CONST_01  C8    C5   C2  C1     0.00   0.0  0
 PRY  CONST_02  C8    C7   C3  C1     0.00   0.0  0
 PRY  CONST_03  C7    C3   C1  C2     0.00   0.0  0
 PRY  CONST_04  C7    C8   C5  C2     0.00   0.0  0
 PRY  CONST_05  C5    C2   C1  C3     0.00   0.0  0
 PRY  CONST_06  C5    C8   C7  C3     0.00   0.0  0
 PRY  CONST_07  N6    C2   C1  C3   180.00   0.0  0
 PRY  CONST_08  C5    C2   C1  C4   180.00   0.0  0
 PRY  CONST_09  C7    C3   C1  C4   180.00   0.0  0
 PRY  CONST_10  C8    C5   C2  N6   180.00   0.0  0
 PRY  CONST_11  HC5   C5   C2  C1   180.00   0.0  0
 PRY  CONST_12  HC7   C7   C3  C1   180.00   0.0  0
 PRY  CONST_13  HC3   C3   C1  C2   180.00   0.0  0
 PRY  CONST_14  HC8   C8   C5  C2   180.00   0.0  0
 PRY  Var_01    C9    C4   C1  C2   -74.30  30.0  2
 PRY  Var_02    C10   C9   C4  C1   179.48  30.0  3
 PRY  Var_03    H101  C10  C9  C4  -179.26  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
 PRY  plan-1  C1    0.020
 PRY  plan-1  C2    0.020
 PRY  plan-1  C3    0.020
 PRY  plan-1  C4    0.020
 PRY  plan-1  C5    0.020
 PRY  plan-1  N6    0.020
 PRY  plan-1  C7    0.020
 PRY  plan-1  C8    0.020
 PRY  plan-1  HC3   0.020
 PRY  plan-1  HC5   0.020
 PRY  plan-1  HC7   0.020
 PRY  plan-1  HC8   0.020
 PRY  plan-2  C2    0.020
 PRY  plan-2  N6    0.020
 PRY  plan-2  HN61  0.020
 PRY  plan-2  HN62  0.020

