# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 04:59:19 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-(4-chlorophenyl)propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCc1ccc(Cl)cc1
#
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
 BPW  BPW  3-(4-chlorophenyl)propan-1-amine  ligand  23  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BPW
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
 BPW  C4   C   CR16  0  -0.196  -1.5336  -1.1944  -0.1095
 BPW  C5   C   CR16  0  -0.195  -1.6493   1.2145  -0.1430
 BPW  C7   C   CR16  0  -0.313  -0.1902  -1.1240  -0.4458
 BPW  C8   C   CR16  0  -0.323  -0.3033   1.2620  -0.4789
 BPW  C1   C   CR6   0  -0.059  -2.2530  -0.0184   0.0393
 BPW  CL2  CL  CL    0  -0.138  -3.9364  -0.0941   0.4555
 BPW  C3   C   CR6   0   0.149   0.4475   0.1006  -0.6355
 BPW  C11  C   CH2   0  -0.425   2.7832  -0.0294   0.2900
 BPW  C9   C   CH2   0  -0.273   4.2683   0.0229  -0.0320
 BPW  N6   N   NH2   0  -0.800   5.0673  -0.1719   1.1688
 BPW  H1   H   HCR6  0   0.276  -2.0154  -2.1515   0.0328
 BPW  H2   H   HCR6  0   0.276  -2.2160   2.1284  -0.0264
 BPW  H3   H   HCR6  0   0.257   0.3683  -2.0449  -0.5655
 BPW  H4   H   HCR6  0   0.257   0.1650   2.2278  -0.6264
 BPW  H5   H   HCH2  0   0.241   2.1641  -0.6063  -1.6920
 BPW  H6   H   HCH2  0   0.241   2.1497   1.1244  -1.4139
 BPW  H7   H   HCH2  0   0.225   2.5457   0.7409   1.0290
 BPW  H8   H   HCH2  0   0.223   2.5430  -0.9925   0.7525
 BPW  H9   H   HCH2  0   0.189   4.4849  -0.7041  -0.8286
 BPW  H10  H   HCH2  0   0.214   4.5082   1.0071  -0.4439
 BPW  H11  H   HNH2  0   0.337   4.9296  -1.1143   1.5132
 BPW  H12  H   HNH2  0   0.346   6.0495  -0.1121   0.9329
 BPW  C10  C   CH2   0  -0.511   1.9142   0.1613  -0.9539

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
 BPW  N6   C9   single    1.455  0.020  1.455
 BPW  C9   C11  single    1.521  0.020  1.521
 BPW  C11  C10  single    1.529  0.020  1.529
 BPW  C8   C5   aromatic  1.388  0.020  1.388
 BPW  C8   C3   aromatic  1.392  0.020  1.392
 BPW  C5   C1   aromatic  1.385  0.020  1.385
 BPW  C10  C3   single    1.502  0.020  1.502
 BPW  C3   C7   aromatic  1.394  0.020  1.394
 BPW  CL2  C1   single    1.736  0.020  1.736
 BPW  C1   C4   aromatic  1.387  0.020  1.387
 BPW  C7   C4   aromatic  1.387  0.020  1.387
 BPW  C4   H1   single    0.930  0.020  1.080
 BPW  C5   H2   single    0.930  0.020  1.080
 BPW  C7   H3   single    0.930  0.020  1.080
 BPW  C8   H4   single    0.930  0.020  1.080
 BPW  C10  H5   single    0.970  0.020  1.090
 BPW  C10  H6   single    0.970  0.020  1.090
 BPW  C11  H7   single    0.970  0.020  1.090
 BPW  C11  H8   single    0.970  0.020  1.090
 BPW  C9   H9   single    0.970  0.020  1.090
 BPW  C9   H10  single    0.970  0.020  1.090
 BPW  N6   H11  single    0.890  0.020  1.040
 BPW  N6   H12  single    0.890  0.020  1.040

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
 BPW  H1   C4   C1   120.37  3.000
 BPW  H1   C4   C7   120.58  3.000
 BPW  C1   C4   C7   119.05  3.000
 BPW  H2   C5   C1   120.64  3.000
 BPW  H2   C5   C8   120.34  3.000
 BPW  C1   C5   C8   119.01  3.000
 BPW  H3   C7   C3   119.73  3.000
 BPW  H3   C7   C4   118.87  3.000
 BPW  C3   C7   C4   121.39  3.000
 BPW  H4   C8   C3   119.70  3.000
 BPW  H4   C8   C5   118.85  3.000
 BPW  C3   C8   C5   121.45  3.000
 BPW  CL2  C1   C5   119.55  3.000
 BPW  CL2  C1   C4   119.47  3.000
 BPW  C5   C1   C4   120.98  3.000
 BPW  C10  C3   C8   121.12  3.000
 BPW  C10  C3   C7   120.74  3.000
 BPW  C8   C3   C7   118.11  3.000
 BPW  H8   C11  H7   106.64  3.000
 BPW  H8   C11  C9   109.50  3.000
 BPW  H7   C11  C9   109.33  3.000
 BPW  H8   C11  C10  109.18  3.000
 BPW  H7   C11  C10  109.78  3.000
 BPW  C9   C11  C10  112.24  3.000
 BPW  H10  C9   H9   106.19  3.000
 BPW  H10  C9   N6   108.11  3.000
 BPW  H9   C9   N6   113.64  3.000
 BPW  H10  C9   C11  108.96  3.000
 BPW  H9   C9   C11  108.84  3.000
 BPW  N6   C9   C11  110.91  3.000
 BPW  H12  N6   H11  105.44  3.000
 BPW  H12  N6   C9   109.43  3.000
 BPW  H11  N6   C9   109.30  3.000
 BPW  H6   C10  H5   106.57  3.000
 BPW  H6   C10  C11  109.25  3.000
 BPW  H5   C10  C11  109.37  3.000
 BPW  H6   C10  C3   109.58  3.000
 BPW  H5   C10  C3   109.74  3.000
 BPW  C11  C10  C3   112.17  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
 BPW  CONST_01  C8   C5   C1   C4      0.00   0.0  0
 BPW  CONST_02  C8   C3   C7   C4      0.00   0.0  0
 BPW  CONST_03  C7   C3   C8   C5      0.00   0.0  0
 BPW  CONST_04  C7   C4   C1   C5      0.00   0.0  0
 BPW  CONST_05  C3   C8   C5   C1      0.00   0.0  0
 BPW  CONST_06  C3   C7   C4   C1      0.00   0.0  0
 BPW  CONST_07  C10  C3   C7   C4    180.00   0.0  0
 BPW  CONST_08  C10  C3   C8   C5    180.00   0.0  0
 BPW  CONST_09  CL2  C1   C4   C7    180.00   0.0  0
 BPW  CONST_10  CL2  C1   C5   C8    180.00   0.0  0
 BPW  CONST_11  H2   C5   C1   C4    180.00   0.0  0
 BPW  CONST_12  H1   C4   C1   C5    180.00   0.0  0
 BPW  CONST_13  H4   C8   C3   C7    180.00   0.0  0
 BPW  CONST_14  H3   C7   C3   C8    180.00   0.0  0
 BPW  Var_01    C11  C10  C3   C7    -78.91  30.0  3
 BPW  Var_02    C9   C11  C10  C3    179.64  30.0  1
 BPW  Var_03    N6   C9   C11  C10  -179.55  30.0  2
 BPW  Var_04    H11  N6   C9   C11    66.27  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
 BPW  plan-1  C4   0.020
 BPW  plan-1  C5   0.020
 BPW  plan-1  C7   0.020
 BPW  plan-1  C8   0.020
 BPW  plan-1  C1   0.020
 BPW  plan-1  CL2  0.020
 BPW  plan-1  C3   0.020
 BPW  plan-1  H1   0.020
 BPW  plan-1  H2   0.020
 BPW  plan-1  H3   0.020
 BPW  plan-1  H4   0.020
 BPW  plan-1  C10  0.020

