# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 13:14:06 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
#
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
 E84  E84  "2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate"  ligand  50  23  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E84
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
 E84  C10  C  CR16  0  -0.267  -5.8190  -42.1726  36.7617
 E84  C11  C  CR16  0  -0.238  -6.1180  -43.1817  37.6646
 E84  C12  C  CR16  0  -0.311  -5.1575  -44.1236  38.0105
 E84  C13  C  C     0   0.656  -1.8395  -44.2886  38.7612
 E84  C16  C  CH2   0  -0.190  -1.6718  -43.2236  40.8782
 E84  C01  C  CH2   0  -0.426  -3.3616  -47.6804  36.4838
 E84  C02  C  CH2   0  -0.430  -2.8528  -46.4630  35.7235
 E84  C03  C  CH2   0  -0.415  -2.0000  -45.5758  36.6210
 E84  C04  C  CT    0  -0.305  -2.7802  -45.0759  37.8502
 E84  C05  C  CH2   0  -0.445  -3.2993  -46.3162  38.6094
 E84  C06  C  CH2   0  -0.433  -4.1253  -47.2535  37.7306
 E84  C07  C  CR6   0   0.151  -3.8803  -44.0882  37.4552
 E84  C08  C  CR16  0  -0.299  -3.5902  -43.0573  36.5596
 E84  C09  C  CR16  0  -0.235  -4.5457  -42.1128  36.2132
 E84  C17  C  CH2   0  -0.328  -1.6674  -41.7233  40.6461
 E84  C19  C  CH2   0  -0.345  -2.8846  -39.8104  41.5599
 E84  C20  C  CH2   0  -0.183  -2.4559  -38.6870  40.6284
 E84  C22  C  CH2   0  -0.182  -3.3779  -39.8216  38.8045
 E84  C23  C  CH2   0  -0.353  -3.8071  -40.9672  39.7090
 E84  N18  N  NT    0  -0.416  -2.9607  -41.1013  40.8894
 E84  O14  O  O     0  -0.433  -0.7072  -43.9845  38.4819
 E84  O15  O  O2    0  -0.457  -2.4251  -43.9619  39.9069
 E84  O21  O  O2    0  -0.483  -3.3163  -38.5980  39.5110
 E84  H1   H  HCR6  0   0.254  -6.5670  -41.4381  36.4925
 E84  H2   H  HCR6  0   0.253  -7.1034  -43.2390  38.1093
 E84  H3   H  HCR6  0   0.254  -5.4238  -44.8894  38.7256
 E84  H4   H  HCH2  0   0.245  -2.1506  -43.4441  41.8315
 E84  H5   H  HCH2  0   0.235  -0.6457  -43.5937  40.9154
 E84  H6   H  HCH2  0   0.228  -3.9973  -48.2959  35.8433
 E84  H7   H  HCH2  0   0.210  -2.5098  -48.3045  36.7746
 E84  H8   H  HCH2  0   0.217  -3.6991  -45.8928  35.3274
 E84  H9   H  HCH2  0   0.232  -2.2600  -46.7743  34.8603
 E84  H10  H  HCH2  0   0.233  -1.1400  -46.1538  36.9719
 E84  H11  H  HCH2  0   0.244  -1.5895  -44.7450  36.0470
 E84  H12  H  HCH2  0   0.244  -2.4253  -46.8679  38.9722
 E84  H13  H  HCH2  0   0.250  -3.8648  -46.0339  39.4976
 E84  H14  H  HCH2  0   0.221  -5.0594  -46.7701  37.4326
 E84  H15  H  HCH2  0   0.234  -4.4093  -48.1277  38.3212
 E84  H16  H  HCR6  0   0.255  -2.6044  -42.9751  36.1200
 E84  H17  H  HCR6  0   0.255  -4.2894  -41.3251  35.5163
 E84  H18  H  HCH2  0   0.250  -0.9487  -41.3238  41.3664
 E84  H19  H  HCH2  0   0.231  -1.2478  -41.4970  39.6582
 E84  H21  H  HCH2  0   0.241  -2.2011  -39.8723  42.4095
 E84  H22  H  HCH2  0   0.199  -1.4159  -38.8430  40.3027
 E84  H23  H  HCH2  0   0.230  -2.4950  -37.7251  41.1442
 E84  H24  H  HCH2  0   0.195  -2.4042  -40.0473  38.3446
 E84  H25  H  HCH2  0   0.231  -4.0971  -39.6942  37.9933
 E84  H26  H  HCH2  0   0.230  -4.8346  -40.7920  40.0456
 E84  H27  H  HCH2  0   0.263  -3.8214  -41.8970  39.1421
 E84  H20  H  HCH2  0   0.234  -3.8750  -39.5781  41.9668

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
 E84  C02  C03  single    1.523  0.020  1.523
 E84  C02  C01  single    1.523  0.020  1.523
 E84  C10  C09  aromatic  1.388  0.020  1.388
 E84  C10  C11  aromatic  1.387  0.020  1.387
 E84  C09  C08  aromatic  1.387  0.020  1.387
 E84  C03  C04  single    1.539  0.020  1.539
 E84  C11  C12  aromatic  1.389  0.020  1.389
 E84  C08  C07  aromatic  1.396  0.020  1.396
 E84  C01  C06  single    1.523  0.020  1.523
 E84  C07  C12  aromatic  1.393  0.020  1.393
 E84  C07  C04  single    1.530  0.020  1.530
 E84  C04  C05  single    1.544  0.020  1.544
 E84  C04  C13  single    1.528  0.020  1.528
 E84  C06  C05  single    1.527  0.020  1.527
 E84  O14  C13  double    1.205  0.020  1.205
 E84  C13  O15  single    1.327  0.020  1.327
 E84  O15  C16  single    1.434  0.020  1.434
 E84  C22  C23  single    1.521  0.020  1.521
 E84  C22  O21  single    1.414  0.020  1.414
 E84  C17  C16  single    1.518  0.020  1.518
 E84  C17  N18  single    1.456  0.020  1.456
 E84  C23  N18  single    1.459  0.020  1.459
 E84  O21  C20  single    1.413  0.020  1.413
 E84  N18  C19  single    1.457  0.020  1.457
 E84  C20  C19  single    1.521  0.020  1.521
 E84  C10  H1   single    0.930  0.020  1.080
 E84  C11  H2   single    0.930  0.020  1.080
 E84  C12  H3   single    0.930  0.020  1.080
 E84  C16  H4   single    0.970  0.020  1.090
 E84  C16  H5   single    0.970  0.020  1.090
 E84  C01  H6   single    0.970  0.020  1.090
 E84  C01  H7   single    0.970  0.020  1.090
 E84  C02  H8   single    0.970  0.020  1.090
 E84  C02  H9   single    0.970  0.020  1.090
 E84  C03  H10  single    0.970  0.020  1.090
 E84  C03  H11  single    0.970  0.020  1.090
 E84  C05  H12  single    0.970  0.020  1.090
 E84  C05  H13  single    0.970  0.020  1.090
 E84  C06  H14  single    0.970  0.020  1.090
 E84  C06  H15  single    0.970  0.020  1.090
 E84  C08  H16  single    0.930  0.020  1.080
 E84  C09  H17  single    0.930  0.020  1.080
 E84  C17  H18  single    0.970  0.020  1.090
 E84  C17  H19  single    0.970  0.020  1.090
 E84  C19  H20  single    0.970  0.020  1.090
 E84  C19  H21  single    0.970  0.020  1.090
 E84  C20  H22  single    0.970  0.020  1.090
 E84  C20  H23  single    0.970  0.020  1.090
 E84  C22  H24  single    0.970  0.020  1.090
 E84  C22  H25  single    0.970  0.020  1.090
 E84  C23  H26  single    0.970  0.020  1.090
 E84  C23  H27  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
 E84  H1   C10  C09  120.44  3.000
 E84  H1   C10  C11  120.45  3.000
 E84  C09  C10  C11  119.11  3.000
 E84  H2   C11  C12  119.43  3.000
 E84  H2   C11  C10  120.14  3.000
 E84  C12  C11  C10  120.43  3.000
 E84  H3   C12  C07  120.50  3.000
 E84  H3   C12  C11  118.34  3.000
 E84  C07  C12  C11  121.16  3.000
 E84  O15  C13  O14  123.53  3.000
 E84  O15  C13  C04  111.70  3.000
 E84  O14  C13  C04  124.76  3.000
 E84  H5   C16  H4   108.35  3.000
 E84  H5   C16  O15  110.03  3.000
 E84  H4   C16  O15  104.93  3.000
 E84  H5   C16  C17  109.73  3.000
 E84  H4   C16  C17  109.58  3.000
 E84  O15  C16  C17  114.00  3.000
 E84  H7   C01  H6   106.69  3.000
 E84  H7   C01  C06  109.41  3.000
 E84  H6   C01  C06  110.25  3.000
 E84  H7   C01  C02  109.16  3.000
 E84  H6   C01  C02  110.62  3.000
 E84  C06  C01  C02  110.62  3.000
 E84  H9   C02  H8   106.39  3.000
 E84  H9   C02  C03  109.13  3.000
 E84  H8   C02  C03  110.04  3.000
 E84  H9   C02  C01  110.37  3.000
 E84  H8   C02  C01  109.80  3.000
 E84  C03  C02  C01  111.01  3.000
 E84  H11  C03  H10  106.00  3.000
 E84  H11  C03  C04  111.34  3.000
 E84  H10  C03  C04  108.29  3.000
 E84  H11  C03  C02  110.16  3.000
 E84  H10  C03  C02  108.74  3.000
 E84  C04  C03  C02  112.08  3.000
 E84  C07  C04  C05  113.81  3.000
 E84  C05  C04  C03  107.59  3.000
 E84  C07  C04  C03  111.58  3.000
 E84  C05  C04  C13  109.13  3.000
 E84  C07  C04  C13  105.30  3.000
 E84  C03  C04  C13  109.35  3.000
 E84  H13  C05  H12  105.93  3.000
 E84  H13  C05  C06  110.31  3.000
 E84  H12  C05  C06  108.24  3.000
 E84  H13  C05  C04  111.53  3.000
 E84  H12  C05  C04  107.41  3.000
 E84  C06  C05  C04  113.07  3.000
 E84  H15  C06  H14  106.21  3.000
 E84  H15  C06  C05  108.69  3.000
 E84  H14  C06  C05  110.34  3.000
 E84  H15  C06  C01  110.40  3.000
 E84  H14  C06  C01  109.22  3.000
 E84  C05  C06  C01  111.82  3.000
 E84  C08  C07  C04  119.53  3.000
 E84  C04  C07  C12  122.67  3.000
 E84  C08  C07  C12  117.71  3.000
 E84  H16  C08  C09  118.30  3.000
 E84  H16  C08  C07  120.39  3.000
 E84  C09  C08  C07  121.31  3.000
 E84  H17  C09  C08  119.54  3.000
 E84  H17  C09  C10  120.20  3.000
 E84  C08  C09  C10  120.26  3.000
 E84  H19  C17  H18  105.46  3.000
 E84  H19  C17  N18  113.72  3.000
 E84  H18  C17  N18  108.53  3.000
 E84  H19  C17  C16  110.04  3.000
 E84  H18  C17  C16  105.21  3.000
 E84  N18  C17  C16  113.22  3.000
 E84  H21  C19  H20  106.79  3.000
 E84  H21  C19  N18  109.90  3.000
 E84  H20  C19  N18  108.16  3.000
 E84  H21  C19  C20  109.99  3.000
 E84  H20  C19  C20  109.01  3.000
 E84  N18  C19  C20  112.79  3.000
 E84  H23  C20  H22  107.36  3.000
 E84  H23  C20  O21  107.23  3.000
 E84  H22  C20  O21  110.50  3.000
 E84  H23  C20  C19  110.56  3.000
 E84  H22  C20  C19  110.05  3.000
 E84  O21  C20  C19  111.05  3.000
 E84  H25  C22  H24  107.24  3.000
 E84  H25  C22  O21  107.39  3.000
 E84  H24  C22  O21  110.35  3.000
 E84  H25  C22  C23  110.11  3.000
 E84  H24  C22  C23  110.10  3.000
 E84  O21  C22  C23  111.52  3.000
 E84  H27  C23  H26  106.51  3.000
 E84  H27  C23  N18  110.51  3.000
 E84  H26  C23  N18  108.08  3.000
 E84  H27  C23  C22  109.70  3.000
 E84  H26  C23  C22  109.08  3.000
 E84  N18  C23  C22  112.74  3.000
 E84  C23  N18  C19  108.74  3.000
 E84  C19  N18  C17  114.16  3.000
 E84  C23  N18  C17  114.81  3.000
 E84  C16  O15  C13  118.66  3.000
 E84  C22  O21  C20  111.54  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
 E84  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 E84  CONST_02  C07  C12  C11  C10     0.00   0.0  0
 E84  CONST_03  C08  C09  C10  C11     0.00   0.0  0
 E84  CONST_04  C08  C07  C12  C11     0.00   0.0  0
 E84  CONST_05  C09  C10  C11  C12     0.00   0.0  0
 E84  CONST_06  C09  C08  C07  C12     0.00   0.0  0
 E84  CONST_07  C04  C07  C12  C11   180.00   0.0  0
 E84  CONST_08  C09  C08  C07  C04   180.00   0.0  0
 E84  CONST_09  H16  C08  C09  C10   180.00   0.0  0
 E84  CONST_10  H3   C12  C11  C10   180.00   0.0  0
 E84  CONST_11  H17  C09  C10  C11   180.00   0.0  0
 E84  CONST_12  H1   C10  C11  C12   180.00   0.0  0
 E84  CONST_13  H16  C08  C07  C12   180.00   0.0  0
 E84  CONST_14  H16  C08  C07  C04     0.00   0.0  0
 E84  CONST_15  H3   C12  C07  C04     0.00   0.0  0
 E84  CONST_16  H17  C09  C08  C07   180.00   0.0  0
 E84  CONST_17  H2   C11  C12  C07   180.00   0.0  0
 E84  CONST_18  H1   C10  C09  C08   180.00   0.0  0
 E84  CONST_19  H3   C12  C07  C08   180.00   0.0  0
 E84  CONST_20  H2   C11  C10  C09   180.00   0.0  0
 E84  Var_01    C04  C03  C02  C01   -59.18  30.0  1
 E84  Var_02    C04  C05  C06  C01    54.86  30.0  1
 E84  Var_03    C05  C06  C01  C02   -53.66  30.0  1
 E84  Var_04    C06  C01  C02  C03    55.80  30.0  1
 E84  Var_05    C22  C23  N18  C19    52.42  30.0  1
 E84  Var_06    C22  O21  C20  C19   -56.66  30.0  1
 E84  Var_07    C23  C22  O21  C20    56.28  30.0  1
 E84  Var_08    C23  N18  C19  C20   -53.09  30.0  1
 E84  Var_09    O21  C22  C23  N18   -55.02  30.0  1
 E84  Var_10    O21  C20  C19  N18    56.17  30.0  1
 E84  Var_11    C22  C23  N18  C17   -76.85  30.0  1
 E84  Var_12    C20  C19  N18  C17    76.54  30.0  1
 E84  Var_13    H10  C03  C02  C01    60.51  30.0  1
 E84  Var_14    H11  C03  C02  C01   176.27  30.0  1
 E84  Var_15    H12  C05  C06  C01   -64.00  30.0  1
 E84  Var_16    H13  C05  C06  C01  -179.48  30.0  1
 E84  Var_17    H14  C06  C01  C02    68.76  30.0  1
 E84  Var_18    H15  C06  C01  C02  -174.81  30.0  1
 E84  Var_19    H6   C01  C02  C03   178.26  30.0  1
 E84  Var_20    H7   C01  C02  C03   -64.65  30.0  1
 E84  Var_21    H8   C02  C03  C04    62.58  30.0  1
 E84  Var_22    H9   C02  C03  C04   178.97  30.0  1
 E84  Var_23    H14  C06  C05  C04   -66.92  30.0  1
 E84  Var_24    H15  C06  C05  C04   176.99  30.0  1
 E84  Var_25    H6   C01  C06  C05  -176.33  30.0  1
 E84  Var_26    H7   C01  C06  C05    66.64  30.0  1
 E84  Var_27    H8   C02  C01  C06   -66.10  30.0  1
 E84  Var_28    H9   C02  C01  C06   176.93  30.0  1
 E84  Var_29    H26  C23  N18  C19   -68.22  30.0  1
 E84  Var_30    H27  C23  N18  C19   175.58  30.0  1
 E84  Var_31    H24  C22  O21  C20   -66.42  30.0  1
 E84  Var_32    H25  C22  O21  C20   177.00  30.0  1
 E84  Var_33    H22  C20  O21  C22    65.75  30.0  1
 E84  Var_34    H23  C20  O21  C22  -177.54  30.0  1
 E84  Var_35    H20  C19  N18  C23    67.55  30.0  1
 E84  Var_36    H21  C19  N18  C23  -176.21  30.0  1
 E84  Var_37    H24  C22  C23  N18    67.82  30.0  1
 E84  Var_38    H25  C22  C23  N18  -174.14  30.0  1
 E84  Var_39    H22  C20  C19  N18   -66.51  30.0  1
 E84  Var_40    H23  C20  C19  N18   175.06  30.0  1
 E84  Var_41    H26  C23  C22  O21    65.04  30.0  1
 E84  Var_42    H27  C23  C22  O21  -178.64  30.0  1
 E84  Var_43    H20  C19  C20  O21   -63.98  30.0  1
 E84  Var_44    H21  C19  C20  O21   179.25  30.0  1
 E84  Var_45    C23  N18  C17  C16   -93.26  30.0  3
 E84  Var_46    C19  N18  C17  C16   140.20  30.0  3
 E84  Var_47    H26  C23  N18  C17   162.50  30.0  1
 E84  Var_48    H27  C23  N18  C17    46.31  30.0  1
 E84  Var_49    H20  C19  N18  C17  -162.82  30.0  1
 E84  Var_50    H21  C19  N18  C17   -46.59  30.0  1
 E84  Var_51    H18  C17  N18  C19    23.79  30.0  1
 E84  Var_52    H19  C17  N18  C19   -93.24  30.0  1
 E84  Var_53    H18  C17  N18  C23   150.33  30.0  1
 E84  Var_54    H19  C17  N18  C23    33.30  30.0  1
 E84  Var_55    C04  C13  O15  C16   179.71  30.0  2
 E84  Var_56    O15  C16  C17  N18    69.51  30.0  3
 E84  Var_57    H4   C16  C17  N18   -47.73  30.0  3
 E84  Var_58    H5   C16  C17  N18  -166.58  30.0  3
 E84  Var_59    C17  C16  O15  C13    83.90  30.0  3
 E84  Var_60    O14  C13  O15  C16    -0.90  30.0  2
 E84  Var_61    H4   C16  O15  C13  -156.20  30.0  3
 E84  Var_62    H5   C16  O15  C13   -39.85  30.0  3
 E84  Var_63    H18  C17  C16  O15  -172.13  30.0  1
 E84  Var_64    H19  C17  C16  O15   -58.97  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
 E84  chir_01  C04  C07  C05  C03  negativ

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
 E84  plan-1  C10  0.020
 E84  plan-1  C11  0.020
 E84  plan-1  C12  0.020
 E84  plan-1  C04  0.020
 E84  plan-1  C07  0.020
 E84  plan-1  C08  0.020
 E84  plan-1  C09  0.020
 E84  plan-1  H1   0.020
 E84  plan-1  H2   0.020
 E84  plan-1  H3   0.020
 E84  plan-1  H16  0.020
 E84  plan-1  H17  0.020
 E84  plan-2  C13  0.020
 E84  plan-2  C04  0.020
 E84  plan-2  O14  0.020
 E84  plan-2  O15  0.020

