# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 15:28:23 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCNCc1ccc(c(Cl)c1)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
 54P  54P  3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propan-1-ol  ligand  37  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_54P
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
 54P  C2   C   CH2   0  -0.262   4.6347  -0.2559  -0.5021
 54P  C4   C   CR6   0   0.087   0.9334  -0.3485  -0.9968
 54P  C5   C   CR16  0  -0.266   0.3512  -1.4814  -0.4352
 54P  C6   C   CR16  0  -0.298  -0.9779  -1.4729  -0.0541
 54P  C8   C   CR6   0  -0.106  -1.1755   0.7898  -0.7558
 54P  C7   C   CR6   0   0.138  -1.7752  -0.3350  -0.1964
 54P  C10  C   CR6   0   0.060  -3.1914  -0.3782   0.2293
 54P  C15  C   CR16  0  -0.291  -4.0574  -1.3082  -0.3423
 54P  C14  C   CR16  0  -0.243  -5.3802  -1.3895   0.0720
 54P  C13  C   CR16  0  -0.263  -5.8506  -0.5446   1.0677
 54P  C12  C   CR16  0  -0.243  -4.9915   0.3813   1.6470
 54P  C11  C   CR16  0  -0.284  -3.6718   0.4665   1.2290
 54P  C9   C   CR16  0  -0.245   0.1548   0.7896  -1.1534
 54P  C3   C   CH2   0  -0.337   2.3871  -0.3423  -1.3792
 54P  N    N   NH1   0  -0.588   3.2169  -0.2124  -0.1943
 54P  C1   C   CH2   0  -0.480   5.4727  -0.0428   0.7486
 54P  C    C   CH2   0  -0.139   6.9553  -0.1554   0.4535
 54P  O    O   OH1   0  -0.674   7.6790   0.0690   1.6447
 54P  H1   H   HCH2  0   0.218   4.8577  -1.2399  -0.9271
 54P  H2   H   HCH2  0   0.192   4.9227   0.4820  -1.2685
 54P  H3   H   HCR6  0   0.255   0.9422  -2.3787  -0.2990
 54P  H4   H   HCR6  0   0.261  -1.4163  -2.3638   0.3777
 54P  H5   H   HCR6  0   0.255  -3.6960  -1.9660  -1.1230
 54P  H6   H   HCR6  0   0.258  -6.0420  -2.1128  -0.3865
 54P  H7   H   HCR6  0   0.258  -6.8805  -0.6087   1.3935
 54P  H8   H   HCR6  0   0.258  -5.3493   1.0368   2.4306
 54P  H9   H   HCR6  0   0.255  -3.0074   1.1817   1.6968
 54P  H10  H   HCR6  0   0.273   0.5833   1.6818  -1.5932
 54P  H11  H   HCH2  0   0.240   2.6375  -1.2891  -1.8656
 54P  H12  H   HCH2  0   0.216   2.5713   0.4485  -2.1212
 54P  H13  H   HNH1  0   0.342   3.0036   0.6743   0.2490
 54P  H15  H   HCH2  0   0.224   5.2608   0.9466   1.1668
 54P  H16  H   HCH2  0   0.227   5.1895  -0.7813   1.5035
 54P  H17  H   HCH2  0   0.190   7.1662  -1.1508   0.0400
 54P  H18  H   HCH2  0   0.189   7.2286   0.5716  -0.3231
 54P  H19  H   HOH1  0   0.452   8.6158  -0.0089   1.4442
 54P  CL   CL  CL    0  -0.130  -2.0994   2.2362  -1.0176

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
 54P  C14  C15  aromatic  1.389  0.020  1.389
 54P  C14  C13  aromatic  1.388  0.020  1.388
 54P  C15  C10  aromatic  1.393  0.020  1.393
 54P  C13  C12  aromatic  1.390  0.020  1.390
 54P  C10  C7   single    1.479  0.020  1.479
 54P  C10  C11  aromatic  1.394  0.020  1.394
 54P  C12  C11  aromatic  1.387  0.020  1.387
 54P  C6   C7   aromatic  1.397  0.020  1.397
 54P  C6   C5   aromatic  1.383  0.020  1.383
 54P  C7   C8   aromatic  1.392  0.020  1.392
 54P  C5   C4   aromatic  1.392  0.020  1.392
 54P  C8   CL   single    1.736  0.020  1.736
 54P  C8   C9   aromatic  1.388  0.020  1.388
 54P  C4   C9   aromatic  1.388  0.020  1.388
 54P  C4   C3   single    1.503  0.020  1.503
 54P  C3   N    single    1.452  0.020  1.452
 54P  C2   N    single    1.451  0.020  1.451
 54P  C2   C1   single    1.520  0.020  1.520
 54P  C    O    single    1.412  0.020  1.412
 54P  C    C1   single    1.516  0.020  1.516
 54P  C2   H1   single    0.970  0.020  1.090
 54P  C2   H2   single    0.970  0.020  1.090
 54P  C5   H3   single    0.930  0.020  1.080
 54P  C6   H4   single    0.930  0.020  1.080
 54P  C15  H5   single    0.930  0.020  1.080
 54P  C14  H6   single    0.930  0.020  1.080
 54P  C13  H7   single    0.930  0.020  1.080
 54P  C12  H8   single    0.930  0.020  1.080
 54P  C11  H9   single    0.930  0.020  1.080
 54P  C9   H10  single    0.930  0.020  1.080
 54P  C3   H11  single    0.970  0.020  1.090
 54P  C3   H12  single    0.970  0.020  1.090
 54P  N    H13  single    0.890  0.020  1.040
 54P  C1   H15  single    0.970  0.020  1.090
 54P  C1   H16  single    0.970  0.020  1.090
 54P  C    H17  single    0.970  0.020  1.090
 54P  C    H18  single    0.970  0.020  1.090
 54P  O    H19  single    0.850  0.020  0.980

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
 54P  H2   C2   H1   106.18  3.000
 54P  H2   C2   C1   109.52  3.000
 54P  H1   C2   C1   109.45  3.000
 54P  H2   C2   N    112.50  3.000
 54P  H1   C2   N    107.95  3.000
 54P  C1   C2   N    111.09  3.000
 54P  C3   C4   C9   120.70  3.000
 54P  C3   C4   C5   120.69  3.000
 54P  C9   C4   C5   118.57  3.000
 54P  H3   C5   C6   119.67  3.000
 54P  H3   C5   C4   119.79  3.000
 54P  C6   C5   C4   120.54  3.000
 54P  H4   C6   C7   118.68  3.000
 54P  H4   C6   C5   119.60  3.000
 54P  C7   C6   C5   121.72  3.000
 54P  C9   C8   C7   121.85  3.000
 54P  C9   C8   CL   117.83  3.000
 54P  C7   C8   CL   120.30  3.000
 54P  C10  C7   C8   123.48  3.000
 54P  C8   C7   C6   116.96  3.000
 54P  C10  C7   C6   119.56  3.000
 54P  C11  C10  C15  118.96  3.000
 54P  C11  C10  C7   121.23  3.000
 54P  C15  C10  C7   119.77  3.000
 54P  H5   C15  C14  119.83  3.000
 54P  H5   C15  C10  119.58  3.000
 54P  C14  C15  C10  120.59  3.000
 54P  H6   C14  C13  120.23  3.000
 54P  H6   C14  C15  119.69  3.000
 54P  C13  C14  C15  120.08  3.000
 54P  H7   C13  C12  120.16  3.000
 54P  H7   C13  C14  120.16  3.000
 54P  C12  C13  C14  119.68  3.000
 54P  H8   C12  C11  119.70  3.000
 54P  H8   C12  C13  120.06  3.000
 54P  C11  C12  C13  120.24  3.000
 54P  H9   C11  C12  119.63  3.000
 54P  H9   C11  C10  119.91  3.000
 54P  C12  C11  C10  120.45  3.000
 54P  H10  C9   C8   119.68  3.000
 54P  H10  C9   C4   119.96  3.000
 54P  C8   C9   C4   120.36  3.000
 54P  H12  C3   H11  106.50  3.000
 54P  H12  C3   N    112.98  3.000
 54P  H11  C3   N    108.03  3.000
 54P  H12  C3   C4   109.66  3.000
 54P  H11  C3   C4   109.33  3.000
 54P  N    C3   C4   110.20  3.000
 54P  H13  N    C3   108.35  3.000
 54P  H13  N    C2   108.92  3.000
 54P  C3   N    C2   112.48  3.000
 54P  H16  C1   H15  107.25  3.000
 54P  H16  C1   C    109.73  3.000
 54P  H15  C1   C    109.31  3.000
 54P  H16  C1   C2   109.30  3.000
 54P  H15  C1   C2   109.52  3.000
 54P  C    C1   C2   111.62  3.000
 54P  H18  C    H17  106.62  3.000
 54P  H18  C    O    111.33  3.000
 54P  H17  C    O    111.30  3.000
 54P  H18  C    C1   109.38  3.000
 54P  H17  C    C1   109.17  3.000
 54P  O    C    C1   108.98  3.000
 54P  H19  O    C    108.10  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
 54P  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 54P  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 54P  CONST_03  C10  C7   C6   C5   180.00   0.0  0
 54P  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 54P  CONST_05  C8   C9   C4   C5     0.00   0.0  0
 54P  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 54P  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 54P  CONST_12  C14  C15  C10  C7   180.00   0.0  0
 54P  CONST_13  C12  C11  C10  C7   180.00   0.0  0
 54P  CONST_14  C13  C14  C15  C10    0.00   0.0  0
 54P  CONST_15  C9   C8   C7   C10  180.00   0.0  0
 54P  CONST_16  C13  C12  C11  C10    0.00   0.0  0
 54P  CONST_17  C12  C13  C14  C15    0.00   0.0  0
 54P  CONST_18  C12  C11  C10  C15    0.00   0.0  0
 54P  CONST_19  C11  C10  C15  C14    0.00   0.0  0
 54P  CONST_20  C11  C12  C13  C14    0.00   0.0  0
 54P  CONST_21  CL   C8   C9   C4   180.00   0.0  0
 54P  CONST_22  CL   C8   C7   C6   180.00   0.0  0
 54P  CONST_23  C3   C4   C5   C6   180.00   0.0  0
 54P  CONST_24  C10  C7   C8   CL     0.00   0.0  0
 54P  CONST_25  C3   C4   C9   C8   180.00   0.0  0
 54P  CONST_26  H4   C6   C5   C4   180.00   0.0  0
 54P  CONST_27  H10  C9   C4   C5   180.00   0.0  0
 54P  CONST_28  H5   C15  C10  C7     0.00   0.0  0
 54P  CONST_29  H9   C11  C10  C7     0.00   0.0  0
 54P  CONST_30  H3   C5   C6   C7   180.00   0.0  0
 54P  CONST_31  H6   C14  C15  C10  180.00   0.0  0
 54P  CONST_32  H8   C12  C11  C10  180.00   0.0  0
 54P  CONST_33  H7   C13  C14  C15  180.00   0.0  0
 54P  Var_01    N    C3   C4   C5   -76.11  30.0  2
 54P  Var_02    C4   C3   N    C2   177.65  30.0  1
 54P  Var_03    O    C    C1   C2   179.21  30.0  1
 54P  Var_04    C1   C2   N    C3   176.96  30.0  1
 54P  Var_05    C    C1   C2   N    177.13  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
 54P  plan-1  C4   0.020
 54P  plan-1  C5   0.020
 54P  plan-1  C6   0.020
 54P  plan-1  C8   0.020
 54P  plan-1  C7   0.020
 54P  plan-1  C10  0.020
 54P  plan-1  C9   0.020
 54P  plan-1  C3   0.020
 54P  plan-1  H3   0.020
 54P  plan-1  H4   0.020
 54P  plan-1  H10  0.020
 54P  plan-1  CL   0.020
 54P  plan-2  C7   0.020
 54P  plan-2  C10  0.020
 54P  plan-2  C15  0.020
 54P  plan-2  C14  0.020
 54P  plan-2  C13  0.020
 54P  plan-2  C12  0.020
 54P  plan-2  C11  0.020
 54P  plan-2  H5   0.020
 54P  plan-2  H6   0.020
 54P  plan-2  H7   0.020
 54P  plan-2  H8   0.020
 54P  plan-2  H9   0.020

