# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 08:42:23 2021
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-[2-[(phenylmethyl)amino]ethyl]benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(CCNCc2ccccc2)cc1O
#
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
 QBW  QBW  4-[2-[(phenylmethyl)amino]ethyl]benzene-1,2-diol  ligand  35  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QBW
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
 QBW  N1   N  NH1   0  -0.589  -4.8125  17.1261   6.8824
 QBW  C4   C  CR16  0  -0.333  -1.3833  18.7236   9.4330
 QBW  C5   C  CR16  0  -0.319  -1.9171  17.5966   8.8164
 QBW  C6   C  CR6   0   0.100  -3.0273  16.9543   9.3451
 QBW  C7   C  CH2   0  -0.488  -3.6669  15.7893   8.6454
 QBW  C8   C  CH2   0  -0.289  -4.9789  16.1413   7.9397
 QBW  C10  C  CR6   0   0.113  -6.4078  18.8392   7.7810
 QBW  C13  C  CR16  0  -0.271  -8.9822  19.3725   8.7474
 QBW  C15  C  CR16  0  -0.300  -6.6106  19.1884   9.1129
 QBW  C1   C  CR16  0  -0.412  -3.5849  17.4584  10.5212
 QBW  C2   C  CR6   0   0.265  -3.0635  18.5812  11.1398
 QBW  C3   C  CR6   0   0.273  -1.9483  19.2292  10.5914
 QBW  O1   O  OH1   0  -0.648  -3.5730  19.1248  12.2716
 QBW  O2   O  OH1   0  -0.638  -1.4089  20.3275  11.1676
 QBW  C9   C  CH2   0  -0.390  -5.0271  18.5166   7.2544
 QBW  C11  C  CR16  0  -0.307  -7.5169  18.7617   6.9389
 QBW  C12  C  CR16  0  -0.243  -8.7928  19.0263   7.4140
 QBW  C14  C  CR16  0  -0.244  -7.8872  19.4542   9.5958
 QBW  H1   H  HNH1  0   0.350  -5.4257  16.8956   6.1128
 QBW  H4   H  HCR6  0   0.241  -1.4637  17.2295   7.9039
 QBW  H5   H  HCH2  0   0.233  -3.8759  14.9916   9.3644
 QBW  H6   H  HCH2  0   0.233  -2.9742  15.3754   7.9094
 QBW  H7   H  HCH2  0   0.206  -5.7244  16.4413   8.6892
 QBW  H8   H  HCH2  0   0.236  -5.3642  15.2254   7.4871
 QBW  H9   H  HCR6  0   0.253  -9.9773  19.5782   9.1200
 QBW  H10  H  HCR6  0   0.249  -5.7595  19.2477   9.7823
 QBW  H11  H  HCR6  0   0.264  -4.4522  16.9698  10.9560
 QBW  H12  H  HOH1  0   0.480  -4.2932  18.5863  12.6169
 QBW  H13  H  HOH1  0   0.470  -1.9029  20.5706  11.9590
 QBW  H14  H  HCH2  0   0.249  -4.2834  18.8089   7.9962
 QBW  H15  H  HCH2  0   0.244  -4.8288  19.1239   6.3669
 QBW  H16  H  HCR6  0   0.248  -7.3820  18.4999   5.8947
 QBW  H17  H  HCR6  0   0.252  -9.6409  18.9650   6.7439
 QBW  H18  H  HCR6  0   0.252  -8.0257  19.7204  10.6360
 QBW  H3   H  HCR6  0   0.259  -0.5177  19.2209   9.0117

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
 QBW  C12  C11  aromatic  1.387  0.020  1.387
 QBW  C12  C13  aromatic  1.391  0.020  1.391
 QBW  C11  C10  aromatic  1.395  0.020  1.395
 QBW  N1   C9   single    1.455  0.020  1.455
 QBW  N1   C8   single    1.454  0.020  1.454
 QBW  C13  C14  aromatic  1.388  0.020  1.388
 QBW  C10  C9   single    1.513  0.020  1.513
 QBW  C10  C15  aromatic  1.392  0.020  1.392
 QBW  C8   C7   single    1.531  0.020  1.531
 QBW  C14  C15  aromatic  1.391  0.020  1.391
 QBW  C5   C4   aromatic  1.391  0.020  1.391
 QBW  C5   C6   aromatic  1.387  0.020  1.387
 QBW  C7   C6   single    1.502  0.020  1.502
 QBW  C4   C3   aromatic  1.384  0.020  1.384
 QBW  C6   C1   aromatic  1.396  0.020  1.396
 QBW  C3   O2   single    1.352  0.020  1.352
 QBW  C3   C2   aromatic  1.402  0.020  1.402
 QBW  C1   C2   aromatic  1.384  0.020  1.384
 QBW  C2   O1   single    1.355  0.020  1.355
 QBW  N1   H1   single    0.890  0.020  1.040
 QBW  C4   H3   single    0.930  0.020  1.080
 QBW  C5   H4   single    0.930  0.020  1.080
 QBW  C7   H5   single    0.970  0.020  1.090
 QBW  C7   H6   single    0.970  0.020  1.090
 QBW  C8   H7   single    0.970  0.020  1.090
 QBW  C8   H8   single    0.970  0.020  1.090
 QBW  C13  H9   single    0.930  0.020  1.080
 QBW  C15  H10  single    0.930  0.020  1.080
 QBW  C1   H11  single    0.930  0.020  1.080
 QBW  O1   H12  single    0.850  0.020  0.980
 QBW  O2   H13  single    0.850  0.020  0.980
 QBW  C9   H14  single    0.970  0.020  1.090
 QBW  C9   H15  single    0.970  0.020  1.090
 QBW  C11  H16  single    0.930  0.020  1.080
 QBW  C12  H17  single    0.930  0.020  1.080
 QBW  C14  H18  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
 QBW  H1   N1   C9   108.85  3.000
 QBW  H1   N1   C8   109.25  3.000
 QBW  C9   N1   C8   116.38  3.000
 QBW  H3   C4   C3   118.93  3.000
 QBW  H3   C4   C5   120.40  3.000
 QBW  C3   C4   C5   120.66  3.000
 QBW  H4   C5   C6   119.95  3.000
 QBW  H4   C5   C4   119.16  3.000
 QBW  C6   C5   C4   120.88  3.000
 QBW  C1   C6   C7   120.17  3.000
 QBW  C1   C6   C5   118.27  3.000
 QBW  C7   C6   C5   121.49  3.000
 QBW  H6   C7   H5   106.72  3.000
 QBW  H6   C7   C8   108.67  3.000
 QBW  H5   C7   C8   107.88  3.000
 QBW  H6   C7   C6   109.74  3.000
 QBW  H5   C7   C6   109.92  3.000
 QBW  C8   C7   C6   113.67  3.000
 QBW  H8   C8   H7   105.81  3.000
 QBW  H8   C8   C7   107.50  3.000
 QBW  H7   C8   C7   109.26  3.000
 QBW  H8   C8   N1   107.88  3.000
 QBW  H7   C8   N1   112.86  3.000
 QBW  C7   C8   N1   113.13  3.000
 QBW  C11  C10  C9   120.25  3.000
 QBW  C9   C10  C15  121.31  3.000
 QBW  C11  C10  C15  118.42  3.000
 QBW  H9   C13  C14  120.25  3.000
 QBW  H9   C13  C12  120.18  3.000
 QBW  C14  C13  C12  119.57  3.000
 QBW  H10  C15  C14  119.72  3.000
 QBW  H10  C15  C10  119.35  3.000
 QBW  C14  C15  C10  120.93  3.000
 QBW  H11  C1   C2   119.13  3.000
 QBW  H11  C1   C6   119.59  3.000
 QBW  C2   C1   C6   121.28  3.000
 QBW  O1   C2   C3   116.14  3.000
 QBW  O1   C2   C1   123.86  3.000
 QBW  C3   C2   C1   120.00  3.000
 QBW  O2   C3   C2   121.74  3.000
 QBW  C2   C3   C4   118.91  3.000
 QBW  O2   C3   C4   119.35  3.000
 QBW  H12  O1   C2   110.87  3.000
 QBW  H13  O2   C3   110.49  3.000
 QBW  H15  C9   H14  106.23  3.000
 QBW  H15  C9   C10  109.25  3.000
 QBW  H14  C9   C10  109.18  3.000
 QBW  H15  C9   N1   107.25  3.000
 QBW  H14  C9   N1   109.24  3.000
 QBW  C10  C9   N1   115.30  3.000
 QBW  H16  C11  C12  119.35  3.000
 QBW  H16  C11  C10  119.72  3.000
 QBW  C12  C11  C10  120.94  3.000
 QBW  H17  C12  C11  119.86  3.000
 QBW  H17  C12  C13  120.06  3.000
 QBW  C11  C12  C13  120.08  3.000
 QBW  H18  C14  C15  119.88  3.000
 QBW  H18  C14  C13  120.06  3.000
 QBW  C15  C14  C13  120.06  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
 QBW  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 QBW  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 QBW  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 QBW  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 QBW  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 QBW  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 QBW  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 QBW  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 QBW  CONST_09  C12  C11  C10  C15     0.00   0.0  0
 QBW  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 QBW  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 QBW  CONST_12  C14  C15  C10  C11     0.00   0.0  0
 QBW  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 QBW  CONST_14  O1   C2   C3   C4    180.00   0.0  0
 QBW  CONST_15  O2   C3   C4   C5    180.00   0.0  0
 QBW  CONST_16  O1   C2   C1   C6    180.00   0.0  0
 QBW  CONST_17  C2   C1   C6   C7    180.00   0.0  0
 QBW  CONST_18  O2   C3   C2   C1    180.00   0.0  0
 QBW  CONST_19  C12  C11  C10  C9    180.00   0.0  0
 QBW  CONST_20  C14  C15  C10  C9    180.00   0.0  0
 QBW  CONST_21  H11  C1   C6   C5    180.00   0.0  0
 QBW  CONST_22  H3   C4   C5   C6    180.00   0.0  0
 QBW  CONST_23  H17  C12  C11  C10   180.00   0.0  0
 QBW  CONST_24  H18  C14  C15  C10   180.00   0.0  0
 QBW  CONST_25  H16  C11  C12  C13   180.00   0.0  0
 QBW  CONST_26  H10  C15  C14  C13   180.00   0.0  0
 QBW  CONST_27  H9   C13  C14  C15   180.00   0.0  0
 QBW  CONST_28  H4   C5   C6   C1    180.00   0.0  0
 QBW  Var_01    C11  C10  C9   N1    -66.97  30.0  2
 QBW  Var_02    C8   C7   C6   C5   -104.39  30.0  2
 QBW  Var_03    C6   C7   C8   N1     62.19  30.0  3
 QBW  Var_04    C10  C9   N1   C8    -60.16  30.0  3
 QBW  Var_05    C9   N1   C8   C7    -93.74  30.0  1

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
 QBW  plan-1  C4   0.020
 QBW  plan-1  C5   0.020
 QBW  plan-1  C6   0.020
 QBW  plan-1  C7   0.020
 QBW  plan-1  C1   0.020
 QBW  plan-1  C2   0.020
 QBW  plan-1  C3   0.020
 QBW  plan-1  O1   0.020
 QBW  plan-1  O2   0.020
 QBW  plan-1  H4   0.020
 QBW  plan-1  H11  0.020
 QBW  plan-1  H3   0.020
 QBW  plan-2  C10  0.020
 QBW  plan-2  C13  0.020
 QBW  plan-2  C15  0.020
 QBW  plan-2  C9   0.020
 QBW  plan-2  C11  0.020
 QBW  plan-2  C12  0.020
 QBW  plan-2  C14  0.020
 QBW  plan-2  H9   0.020
 QBW  plan-2  H10  0.020
 QBW  plan-2  H16  0.020
 QBW  plan-2  H17  0.020
 QBW  plan-2  H18  0.020

