# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:25:59 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-cyclohexyl-1-(morpholin-4-yl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCC1CCCCC1)N2CCOCC2
#
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
 NW4  NW4  3-cyclohexyl-1-(morpholin-4-yl)propan-1-one  ligand  39  16  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NW4
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
 NW4  N1   N  NR6   0  -0.477  -2.3937  -0.2508  -0.2693
 NW4  C4   C  CH1   0  -0.226   2.5646  -0.1804   0.3929
 NW4  C5   C  CH2   0  -0.427   2.8281   0.9163  -0.6407
 NW4  C6   C  CH2   0  -0.427   4.1384   1.6517  -0.3749
 NW4  C7   C  CH2   0  -0.429   5.3173   0.6883  -0.3092
 NW4  C8   C  CH2   0  -0.431   5.0744  -0.3984   0.7325
 NW4  C10  C  C     0  -0.320  -3.6499  -0.9463  -0.4892
 NW4  C13  C  C     0  -0.326  -2.5101   1.1905  -0.3989
 NW4  C1   C  C     0   0.588  -1.2387  -0.9340  -0.0914
 NW4  C11  C  C     0  -0.185  -4.7339  -0.3519   0.3913
 NW4  C12  C  C     0  -0.177  -3.6447   1.7000   0.4747
 NW4  C2   C  CH2   0  -0.627   0.0329  -0.1182   0.0518
 NW4  C3   C  CH2   0  -0.389   1.2888  -0.9755   0.1167
 NW4  C9   C  CH2   0  -0.412   3.7624  -1.1299   0.4708
 NW4  O1   O  O     0  -0.504  -1.2178  -2.1575  -0.0484
 NW4  O2   O  O     0  -0.483  -4.8576   1.0396   0.1963
 NW4  H1   H  HCH1  0   0.204   2.4610   0.3061   1.3734
 NW4  H2   H  HCH2  0   0.203   2.8597   0.4651  -1.6407
 NW4  H3   H  HCH2  0   0.229   2.0071   1.6374  -0.6546
 NW4  H4   H  HCH2  0   0.224   4.3054   2.4044  -1.1496
 NW4  H5   H  HCH2  0   0.207   4.0628   2.1975   0.5724
 NW4  H6   H  HCH2  0   0.206   5.4560   0.2222  -1.2911
 NW4  H7   H  HCH2  0   0.224   6.2415   1.2286  -0.0890
 NW4  H8   H  HCH2  0   0.224   5.9049  -1.1087   0.7417
 NW4  H9   H  HCH2  0   0.206   5.0437   0.0553   1.7295
 NW4  H10  H  H     0   0.241  -3.9353  -0.8593  -1.5440
 NW4  H11  H  H     0   0.266  -3.5316  -2.0027  -0.2630
 NW4  H12  H  H     0   0.275  -1.5929   1.6898  -0.0976
 NW4  H13  H  H     0   0.245  -2.6992   1.4520  -1.4462
 NW4  H14  H  H     0   0.243  -5.6960  -0.8033   0.1463
 NW4  H15  H  H     0   0.208  -4.5120  -0.5749   1.4442
 NW4  H16  H  H     0   0.207  -3.3704   1.5765   1.5319
 NW4  H17  H  H     0   0.244  -3.7991   2.7637   0.2886
 NW4  H18  H  HCH2  0   0.268   0.1019   0.5792  -0.7862
 NW4  H19  H  HCH2  0   0.265  -0.0400   0.5056   0.9501
 NW4  H20  H  HCH2  0   0.214   1.4051  -1.5218  -0.8250
 NW4  H21  H  HCH2  0   0.226   1.1763  -1.7329   0.8965
 NW4  H22  H  HCH2  0   0.222   3.5878  -1.8763   1.2514
 NW4  H23  H  HCH2  0   0.203   3.8369  -1.6842  -0.4729

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
 NW4  C2   C1   single  1.518  0.020  1.518
 NW4  C2   C3   single  1.522  0.020  1.522
 NW4  C4   C9   single  1.530  0.020  1.530
 NW4  C4   C3   single  1.528  0.020  1.528
 NW4  C4   C5   single  1.530  0.020  1.530
 NW4  C9   C8   single  1.525  0.020  1.525
 NW4  C13  N1   single  1.452  0.020  1.452
 NW4  C13  C12  single  1.520  0.020  1.520
 NW4  C1   O1   double  1.224  0.020  1.224
 NW4  C1   N1   single  1.354  0.020  1.354
 NW4  C5   C6   single  1.526  0.020  1.526
 NW4  N1   C10  single  1.453  0.020  1.453
 NW4  C6   C7   single  1.524  0.020  1.524
 NW4  C12  O2   single  1.409  0.020  1.409
 NW4  C8   C7   single  1.525  0.020  1.525
 NW4  C10  C11  single  1.518  0.020  1.518
 NW4  O2   C11  single  1.411  0.020  1.411
 NW4  C4   H1   single  0.970  0.020  1.090
 NW4  C5   H2   single  0.970  0.020  1.090
 NW4  C5   H3   single  0.970  0.020  1.090
 NW4  C6   H4   single  0.970  0.020  1.090
 NW4  C6   H5   single  0.970  0.020  1.090
 NW4  C7   H6   single  0.970  0.020  1.090
 NW4  C7   H7   single  0.970  0.020  1.090
 NW4  C8   H8   single  0.970  0.020  1.090
 NW4  C8   H9   single  0.970  0.020  1.090
 NW4  C10  H10  single  0.970  0.020  1.090
 NW4  C10  H11  single  0.970  0.020  1.090
 NW4  C13  H12  single  0.970  0.020  1.090
 NW4  C13  H13  single  0.970  0.020  1.090
 NW4  C11  H14  single  0.970  0.020  1.090
 NW4  C11  H15  single  0.970  0.020  1.090
 NW4  C12  H16  single  0.970  0.020  1.090
 NW4  C12  H17  single  0.970  0.020  1.090
 NW4  C2   H18  single  0.970  0.020  1.090
 NW4  C2   H19  single  0.970  0.020  1.090
 NW4  C3   H20  single  0.970  0.020  1.090
 NW4  C3   H21  single  0.970  0.020  1.090
 NW4  C9   H22  single  0.970  0.020  1.090
 NW4  C9   H23  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
 NW4  C1   N1   C13  125.54  3.000
 NW4  C1   N1   C10  121.07  3.000
 NW4  C13  N1   C10  113.10  3.000
 NW4  H1   C4   C9   107.63  3.000
 NW4  H1   C4   C3   108.22  3.000
 NW4  C9   C4   C3   109.86  3.000
 NW4  H1   C4   C5   107.55  3.000
 NW4  C3   C4   C5   113.24  3.000
 NW4  C9   C4   C5   110.14  3.000
 NW4  H3   C5   H2   106.35  3.000
 NW4  H3   C5   C6   109.22  3.000
 NW4  H2   C5   C6   109.40  3.000
 NW4  H3   C5   C4   110.63  3.000
 NW4  H2   C5   C4   109.02  3.000
 NW4  C6   C5   C4   112.06  3.000
 NW4  H5   C6   H4   106.27  3.000
 NW4  H5   C6   C7   109.33  3.000
 NW4  H4   C6   C7   110.35  3.000
 NW4  H5   C6   C5   109.35  3.000
 NW4  H4   C6   C5   109.86  3.000
 NW4  C7   C6   C5   111.54  3.000
 NW4  H7   C7   H6   106.49  3.000
 NW4  H7   C7   C8   110.45  3.000
 NW4  H6   C7   C8   109.22  3.000
 NW4  H7   C7   C6   110.50  3.000
 NW4  H6   C7   C6   109.16  3.000
 NW4  C8   C7   C6   110.90  3.000
 NW4  H9   C8   H8   106.42  3.000
 NW4  H9   C8   C9   109.31  3.000
 NW4  H8   C8   C9   110.09  3.000
 NW4  H9   C8   C7   109.33  3.000
 NW4  H8   C8   C7   110.36  3.000
 NW4  C9   C8   C7   111.21  3.000
 NW4  H11  C10  H10  107.80  3.000
 NW4  H11  C10  C11  109.73  3.000
 NW4  H10  C10  C11  109.95  3.000
 NW4  H11  C10  N1   109.86  3.000
 NW4  H10  C10  N1   109.44  3.000
 NW4  C11  C10  N1   110.02  3.000
 NW4  H13  C13  H12  107.51  3.000
 NW4  H13  C13  C12  109.91  3.000
 NW4  H12  C13  C12  108.46  3.000
 NW4  H13  C13  N1   109.64  3.000
 NW4  H12  C13  N1   111.32  3.000
 NW4  C12  C13  N1   109.96  3.000
 NW4  O1   C1   C2   121.30  3.000
 NW4  O1   C1   N1   121.57  3.000
 NW4  C2   C1   N1   117.13  3.000
 NW4  H15  C11  H14  108.03  3.000
 NW4  H15  C11  O2   110.51  3.000
 NW4  H14  C11  O2   107.45  3.000
 NW4  H15  C11  C10  109.40  3.000
 NW4  H14  C11  C10  109.73  3.000
 NW4  O2   C11  C10  111.64  3.000
 NW4  H17  C12  H16  108.00  3.000
 NW4  H17  C12  O2   107.55  3.000
 NW4  H16  C12  O2   110.62  3.000
 NW4  H17  C12  C13  109.54  3.000
 NW4  H16  C12  C13  109.20  3.000
 NW4  O2   C12  C13  111.84  3.000
 NW4  H19  C2   H18  105.64  3.000
 NW4  H19  C2   C3   109.91  3.000
 NW4  H18  C2   C3   109.89  3.000
 NW4  H19  C2   C1   109.12  3.000
 NW4  H18  C2   C1   108.88  3.000
 NW4  C3   C2   C1   113.12  3.000
 NW4  H21  C3   H20  106.19  3.000
 NW4  H21  C3   C2   109.63  3.000
 NW4  H20  C3   C2   109.40  3.000
 NW4  H21  C3   C4   108.51  3.000
 NW4  H20  C3   C4   109.04  3.000
 NW4  C2   C3   C4   113.79  3.000
 NW4  H23  C9   H22  106.25  3.000
 NW4  H23  C9   C8   109.37  3.000
 NW4  H22  C9   C8   110.01  3.000
 NW4  H23  C9   C4   108.83  3.000
 NW4  H22  C9   C4   109.55  3.000
 NW4  C8   C9   C4   112.62  3.000
 NW4  C12  O2   C11  111.08  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
 NW4  CONST_01  C2   C1   N1   C10   180.00   0.0  0
 NW4  CONST_02  O1   C1   N1   C10     0.00   0.0  0
 NW4  CONST_03  C2   C1   N1   C13     0.00   0.0  0
 NW4  CONST_04  O1   C1   N1   C13   180.00   0.0  0
 NW4  Var_01    O2   C12  C13  N1    -54.58  30.0  1
 NW4  Var_02    O2   C11  C10  N1     54.94  30.0  1
 NW4  Var_03    C7   C8   C9   C4    -55.18  30.0  1
 NW4  Var_04    C7   C6   C5   C4     55.60  30.0  1
 NW4  Var_05    C8   C7   C6   C5    -55.49  30.0  1
 NW4  Var_06    C9   C8   C7   C6     55.06  30.0  1
 NW4  Var_07    C12  C13  N1   C10    52.02  30.0  1
 NW4  Var_08    C11  C10  N1   C13   -52.29  30.0  1
 NW4  Var_09    C3   C2   C1   N1   -174.63  30.0  2
 NW4  Var_10    C1   C2   C3   C4   -174.55  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NW4  chir_01  C4  C9  C3  C5  positiv

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
 NW4  plan-1  N1   0.020
 NW4  plan-1  C10  0.020
 NW4  plan-1  C13  0.020
 NW4  plan-1  C1   0.020
 NW4  plan-1  C2   0.020
 NW4  plan-1  O1   0.020

