# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:54:35 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3
#
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
 CTX  CTX  2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine  ligand  57  28  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CTX
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
 CTX  CA    C  CH3   0  -0.660  -4.6104  -0.5678   1.7807
 CTX  CB    C  CH2   0  -0.519  -4.2700  -0.9693   0.3450
 CTX  CA1   C  CH2   0  -0.209   4.3887  -0.2856   0.5223
 CTX  CB1   C  CH2   0  -0.294   5.8271  -0.0496   0.1168
 CTX  C1    C  CR6   0   0.374   2.2155   0.3219  -0.2327
 CTX  C2    C  CR16  0  -0.337   1.4415   1.0187  -1.1640
 CTX  C3    C  CR16  0  -0.275   0.0627   0.9677  -1.1014
 CTX  C5    C  CR16  0  -0.268   0.1893  -0.4595   0.8043
 CTX  C6    C  CR16  0  -0.370   1.5762  -0.4131   0.7636
 CTX  C4    C  CR6   0   0.014  -0.5954   0.2099  -0.1290
 CTX  C7    C  C     0   0.047  -2.0745   0.1636  -0.0821
 CTX  C8    C  CR6   0   0.032  -2.7380   1.4894  -0.1935
 CTX  C9    C  CR16  0  -0.284  -2.5057   2.4772   0.7632
 CTX  C10   C  CR16  0  -0.245  -3.0995   3.7259   0.6510
 CTX  C11   C  CR16  0  -0.266  -3.9228   4.0128  -0.4314
 CTX  C12   C  CR16  0  -0.247  -4.1453   3.0434  -1.4000
 CTX  C13   C  CR16  0  -0.291  -3.5565   1.7915  -1.2804
 CTX  C14   C  CR16  0  -0.239  -1.7774  -4.5244   0.9228
 CTX  C15   C  CR16  0  -0.273  -0.9625  -4.8496  -0.1533
 CTX  C16   C  CR16  0  -0.239  -0.7444  -3.9092  -1.1526
 CTX  C17   C  CR16  0  -0.276  -1.3234  -2.6528  -1.0666
 CTX  C18   C  CR6   0   0.017  -2.1329  -2.3067   0.0171
 CTX  C19   C  CR16  0  -0.307  -2.3643  -3.2690   1.0015
 CTX  C20   C  C     0   0.065  -2.7792  -0.9735   0.0753
 CTX  NI    N  NT    0  -0.400   6.2338   1.3398   0.1551
 CTX  C21   C  CH3   0  -0.528   6.2942   1.8675   1.5005
 CTX  C22   C  CH3   0  -0.520   7.4965   1.5265  -0.5265
 CTX  HA1   H  HCH3  0   0.231  -4.2751   0.4479   1.9900
 CTX  HA2   H  HCH3  0   0.231  -5.6877  -0.6066   1.9459
 CTX  HA3   H  HCH3  0   0.227  -4.1388  -1.2284   2.5088
 CTX  HB1   H  HCH2  0   0.240  -4.6762  -1.9607   0.1374
 CTX  HB2   H  HCH2  0   0.256  -4.7803  -0.2895  -0.3379
 CTX  HA11  H  HCH2  0   0.228   4.2071   0.0276   1.5558
 CTX  HA12  H  HCH2  0   0.237   4.1857  -1.3613   0.4718
 CTX  HB11  H  HCH2  0   0.204   6.4551  -0.6877   0.7627
 CTX  HB12  H  HCH2  0   0.241   5.9634  -0.4187  -0.9033
 CTX  H2    H  HCR6  0   0.258   1.9327   1.5974  -1.9366
 CTX  H3    H  HCR6  0   0.247  -0.5155   1.5164  -1.8350
 CTX  H5    H  HCR6  0   0.251  -0.2880  -1.0305   1.5903
 CTX  H6    H  HCR6  0   0.275   2.1353  -0.9491   1.5185
 CTX  H9    H  HCR6  0   0.247  -1.8570   2.2624   1.6039
 CTX  H10   H  HCR6  0   0.255  -2.9162   4.4786   1.4070
 CTX  H11   H  HCR6  0   0.255  -4.3819   4.9889  -0.5218
 CTX  H12   H  HCR6  0   0.254  -4.7740   3.2623  -2.2537
 CTX  H13   H  HCR6  0   0.253  -3.7231   1.0414  -2.0441
 CTX  H14   H  HCR6  0   0.254  -1.9607  -5.2513   1.7038
 CTX  H15   H  HCR6  0   0.253  -0.5087  -5.8303  -0.2170
 CTX  H16   H  HCR6  0   0.252  -0.1251  -4.1568  -2.0055
 CTX  H17   H  HCR6  0   0.248  -1.1552  -1.9295  -1.8541
 CTX  H19   H  HCR6  0   0.249  -2.9971  -3.0367   1.8492
 CTX  H211  H  HCH3  0   0.235   6.5975   2.9148   1.4699
 CTX  H212  H  HCH3  0   0.237   5.3180   1.8308   1.9849
 CTX  H213  H  HCH3  0   0.192   7.0089   1.3299   2.1444
 CTX  H221  H  HCH3  0   0.233   7.4209   1.1849  -1.5599
 CTX  H222  H  HCH3  0   0.233   7.7565   2.5861  -0.5433
 CTX  H223  H  HCH3  0   0.191   8.3333   0.9872  -0.0550
 CTX  OL    O  O2    0  -0.466   3.5498   0.4270  -0.3686

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
 CTX  CA   CB    single    1.529  0.020  1.529
 CTX  CA   HA1   single    0.970  0.020  1.090
 CTX  CA   HA2   single    0.970  0.020  1.090
 CTX  CA   HA3   single    0.970  0.020  1.090
 CTX  CB   C20   single    1.515  0.020  1.515
 CTX  CB   HB1   single    0.970  0.020  1.090
 CTX  CB   HB2   single    0.970  0.020  1.090
 CTX  OL   CA1   single    1.416  0.020  1.416
 CTX  OL   C1    single    1.345  0.020  1.345
 CTX  CA1  CB1   single    1.513  0.020  1.513
 CTX  CA1  HA11  single    0.970  0.020  1.090
 CTX  CA1  HA12  single    0.970  0.020  1.090
 CTX  CB1  NI    single    1.448  0.020  1.448
 CTX  CB1  HB11  single    0.970  0.020  1.090
 CTX  CB1  HB12  single    0.970  0.020  1.090
 CTX  C1   C2    aromatic  1.397  0.020  1.397
 CTX  C1   C6    aromatic  1.393  0.020  1.393
 CTX  C2   C3    aromatic  1.381  0.020  1.381
 CTX  C2   H2    single    0.930  0.020  1.080
 CTX  C3   C4    aromatic  1.397  0.020  1.397
 CTX  C3   H3    single    0.930  0.020  1.080
 CTX  C5   C6    aromatic  1.388  0.020  1.388
 CTX  C5   C4    aromatic  1.391  0.020  1.391
 CTX  C5   H5    single    0.930  0.020  1.080
 CTX  C6   H6    single    0.930  0.020  1.080
 CTX  C4   C7    single    1.481  0.020  1.481
 CTX  C7   C8    single    1.487  0.020  1.487
 CTX  C7   C20   double    1.347  0.020  1.347
 CTX  C8   C9    aromatic  1.395  0.020  1.395
 CTX  C8   C13   aromatic  1.394  0.020  1.394
 CTX  C9   C10   aromatic  1.387  0.020  1.387
 CTX  C9   H9    single    0.930  0.020  1.080
 CTX  C10  C11   aromatic  1.390  0.020  1.390
 CTX  C10  H10   single    0.930  0.020  1.080
 CTX  C11  C12   aromatic  1.388  0.020  1.388
 CTX  C11  H11   single    0.930  0.020  1.080
 CTX  C12  C13   aromatic  1.389  0.020  1.389
 CTX  C12  H12   single    0.930  0.020  1.080
 CTX  C13  H13   single    0.930  0.020  1.080
 CTX  C14  C15   aromatic  1.388  0.020  1.388
 CTX  C14  C19   aromatic  1.388  0.020  1.388
 CTX  C14  H14   single    0.930  0.020  1.080
 CTX  C15  C16   aromatic  1.389  0.020  1.389
 CTX  C15  H15   single    0.930  0.020  1.080
 CTX  C16  C17   aromatic  1.386  0.020  1.386
 CTX  C16  H16   single    0.930  0.020  1.080
 CTX  C17  C18   aromatic  1.396  0.020  1.396
 CTX  C17  H17   single    0.930  0.020  1.080
 CTX  C18  C19   aromatic  1.396  0.020  1.396
 CTX  C18  C20   single    1.483  0.020  1.483
 CTX  C19  H19   single    0.930  0.020  1.080
 CTX  NI   C21   single    1.446  0.020  1.446
 CTX  NI   C22   single    1.447  0.020  1.447
 CTX  C21  H211  single    0.970  0.020  1.090
 CTX  C21  H212  single    0.970  0.020  1.090
 CTX  C21  H213  single    0.970  0.020  1.090
 CTX  C22  H221  single    0.970  0.020  1.090
 CTX  C22  H222  single    0.970  0.020  1.090
 CTX  C22  H223  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
 CTX  HA3   CA   HA2   107.73  3.000
 CTX  HA3   CA   HA1   107.65  3.000
 CTX  HA2   CA   HA1   107.94  3.000
 CTX  HA3   CA   CB    111.82  3.000
 CTX  HA2   CA   CB    110.65  3.000
 CTX  HA1   CA   CB    110.89  3.000
 CTX  HB2   CB   HB1   105.85  3.000
 CTX  HB2   CB   C20   110.53  3.000
 CTX  HB1   CB   C20   109.26  3.000
 CTX  HB2   CB   CA    108.68  3.000
 CTX  HB1   CB   CA    109.53  3.000
 CTX  C20   CB   CA    112.76  3.000
 CTX  HA12  CA1  HA11  107.07  3.000
 CTX  HA12  CA1  CB1   108.48  3.000
 CTX  HA11  CA1  CB1   111.47  3.000
 CTX  HA12  CA1  OL    110.80  3.000
 CTX  HA11  CA1  OL    110.58  3.000
 CTX  CB1   CA1  OL    108.42  3.000
 CTX  HB12  CB1  HB11  106.25  3.000
 CTX  HB12  CB1  NI    108.27  3.000
 CTX  HB11  CB1  NI    112.29  3.000
 CTX  HB12  CB1  CA1   108.42  3.000
 CTX  HB11  CB1  CA1   107.08  3.000
 CTX  NI    CB1  CA1   114.18  3.000
 CTX  C6    C1   C2    119.05  3.000
 CTX  C6    C1   OL    124.65  3.000
 CTX  C2    C1   OL    116.30  3.000
 CTX  H2    C2   C3    120.32  3.000
 CTX  H2    C2   C1    119.39  3.000
 CTX  C3    C2   C1    120.29  3.000
 CTX  H3    C3   C4    119.64  3.000
 CTX  H3    C3   C2    118.91  3.000
 CTX  C4    C3   C2    121.44  3.000
 CTX  H5    C5   C4    119.49  3.000
 CTX  H5    C5   C6    118.65  3.000
 CTX  C4    C5   C6    121.86  3.000
 CTX  H6    C6   C5    118.65  3.000
 CTX  H6    C6   C1    121.55  3.000
 CTX  C5    C6   C1    119.79  3.000
 CTX  C7    C4   C5    121.82  3.000
 CTX  C7    C4   C3    120.63  3.000
 CTX  C5    C4   C3    117.53  3.000
 CTX  C20   C7   C8    121.88  3.000
 CTX  C20   C7   C4    123.55  3.000
 CTX  C8    C7   C4    114.55  3.000
 CTX  C13   C8   C9    118.63  3.000
 CTX  C13   C8   C7    120.92  3.000
 CTX  C9    C8   C7    120.39  3.000
 CTX  H9    C9   C10   119.84  3.000
 CTX  H9    C9   C8    119.44  3.000
 CTX  C10   C9   C8    120.72  3.000
 CTX  H10   C10  C11   120.05  3.000
 CTX  H10   C10  C9    119.80  3.000
 CTX  C11   C10  C9    120.16  3.000
 CTX  H11   C11  C12   120.23  3.000
 CTX  H11   C11  C10   120.16  3.000
 CTX  C12   C11  C10   119.61  3.000
 CTX  H12   C12  C13   119.76  3.000
 CTX  H12   C12  C11   120.14  3.000
 CTX  C13   C12  C11   120.10  3.000
 CTX  H13   C13  C12   119.89  3.000
 CTX  H13   C13  C8    119.34  3.000
 CTX  C12   C13  C8    120.77  3.000
 CTX  H14   C14  C19   119.65  3.000
 CTX  H14   C14  C15   120.09  3.000
 CTX  C19   C14  C15   120.26  3.000
 CTX  H15   C15  C16   120.33  3.000
 CTX  H15   C15  C14   120.25  3.000
 CTX  C16   C15  C14   119.41  3.000
 CTX  H16   C16  C17   119.67  3.000
 CTX  H16   C16  C15   120.11  3.000
 CTX  C17   C16  C15   120.22  3.000
 CTX  H17   C17  C18   119.29  3.000
 CTX  H17   C17  C16   119.71  3.000
 CTX  C18   C17  C16   121.00  3.000
 CTX  C20   C18  C19   121.33  3.000
 CTX  C20   C18  C17   120.40  3.000
 CTX  C19   C18  C17   118.20  3.000
 CTX  H19   C19  C18   120.06  3.000
 CTX  H19   C19  C14   119.04  3.000
 CTX  C18   C19  C14   120.89  3.000
 CTX  C18   C20  C7    121.77  3.000
 CTX  C18   C20  CB    116.00  3.000
 CTX  C7    C20  CB    122.22  3.000
 CTX  C22   NI   C21   110.77  3.000
 CTX  C22   NI   CB1   110.88  3.000
 CTX  C21   NI   CB1   112.73  3.000
 CTX  H213  C21  H212  107.74  3.000
 CTX  H213  C21  H211  107.72  3.000
 CTX  H212  C21  H211  107.08  3.000
 CTX  H213  C21  NI    113.11  3.000
 CTX  H212  C21  NI    111.32  3.000
 CTX  H211  C21  NI    109.62  3.000
 CTX  H223  C22  H222  107.52  3.000
 CTX  H223  C22  H221  107.74  3.000
 CTX  H222  C22  H221  107.82  3.000
 CTX  H223  C22  NI    113.46  3.000
 CTX  H222  C22  NI    109.91  3.000
 CTX  H221  C22  NI    110.20  3.000
 CTX  C1    OL   CA1   118.99  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
 CTX  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 CTX  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 CTX  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 CTX  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 CTX  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 CTX  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 CTX  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 CTX  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 CTX  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 CTX  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 CTX  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 CTX  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 CTX  CONST_13  C17   C16  C15  C14     0.00   0.0  0
 CTX  CONST_14  C17   C18  C19  C14     0.00   0.0  0
 CTX  CONST_15  C18   C19  C14  C15     0.00   0.0  0
 CTX  CONST_16  C18   C17  C16  C15     0.00   0.0  0
 CTX  CONST_17  C19   C14  C15  C16     0.00   0.0  0
 CTX  CONST_18  C19   C18  C17  C16     0.00   0.0  0
 CTX  CONST_19  C3    C2   C1   OL    180.00   0.0  0
 CTX  CONST_20  C5    C6   C1   OL    180.00   0.0  0
 CTX  CONST_21  C7    C4   C3   C2    180.00   0.0  0
 CTX  CONST_22  C7    C4   C5   C6    180.00   0.0  0
 CTX  CONST_23  C10   C9   C8   C7    180.00   0.0  0
 CTX  CONST_24  C12   C13  C8   C7    180.00   0.0  0
 CTX  CONST_25  C20   C18  C19  C14   180.00   0.0  0
 CTX  CONST_26  C20   C18  C17  C16   180.00   0.0  0
 CTX  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 CTX  CONST_28  H5    C5   C6   C1    180.00   0.0  0
 CTX  CONST_29  H6    C6   C1   C2    180.00   0.0  0
 CTX  CONST_30  H2    C2   C1   C6    180.00   0.0  0
 CTX  CONST_31  H10   C10  C9   C8    180.00   0.0  0
 CTX  CONST_32  H12   C12  C13  C8    180.00   0.0  0
 CTX  CONST_33  H13   C13  C8   C9    180.00   0.0  0
 CTX  CONST_34  H11   C11  C10  C9    180.00   0.0  0
 CTX  CONST_35  H9    C9   C10  C11   180.00   0.0  0
 CTX  CONST_36  H16   C16  C15  C14   180.00   0.0  0
 CTX  CONST_37  H19   C19  C14  C15   180.00   0.0  0
 CTX  CONST_38  H17   C17  C16  C15   180.00   0.0  0
 CTX  CONST_39  H14   C14  C15  C16   180.00   0.0  0
 CTX  CONST_40  H15   C15  C16  C17   180.00   0.0  0
 CTX  Var_01    C8    C7   C4   C3    -46.65  30.0  2
 CTX  Var_02    C9    C8   C7   C4    -61.28  30.0  2
 CTX  Var_03    C18   C20  C7   C4     -9.13   0.0  2
 CTX  Var_04    C17   C18  C20  CB    128.97  30.0  2
 CTX  Var_05    C2    C1   OL   CA1  -178.29  30.0  2
 CTX  Var_06    HA11  CA1  OL   C1    -60.12  30.0  3
 CTX  Var_07    NI    CB1  CA1  OL     60.27  30.0  3
 CTX  Var_08    C21   NI   CB1  CA1    68.31  30.0  3
 CTX  Var_09    H211  C21  NI   CB1  -179.60  30.0  3
 CTX  Var_10    H221  C22  NI   CB1    57.74  30.0  3
 CTX  Var_11    HA1   CA   CB   C20    62.04  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
 CTX  plan-1  C1   0.020
 CTX  plan-1  C2   0.020
 CTX  plan-1  C3   0.020
 CTX  plan-1  C5   0.020
 CTX  plan-1  C6   0.020
 CTX  plan-1  C4   0.020
 CTX  plan-1  C7   0.020
 CTX  plan-1  H2   0.020
 CTX  plan-1  H3   0.020
 CTX  plan-1  H5   0.020
 CTX  plan-1  H6   0.020
 CTX  plan-1  OL   0.020
 CTX  plan-2  C7   0.020
 CTX  plan-2  C8   0.020
 CTX  plan-2  C9   0.020
 CTX  plan-2  C10  0.020
 CTX  plan-2  C11  0.020
 CTX  plan-2  C12  0.020
 CTX  plan-2  C13  0.020
 CTX  plan-2  H9   0.020
 CTX  plan-2  H10  0.020
 CTX  plan-2  H11  0.020
 CTX  plan-2  H12  0.020
 CTX  plan-2  H13  0.020
 CTX  plan-3  C14  0.020
 CTX  plan-3  C15  0.020
 CTX  plan-3  C16  0.020
 CTX  plan-3  C17  0.020
 CTX  plan-3  C18  0.020
 CTX  plan-3  C19  0.020
 CTX  plan-3  C20  0.020
 CTX  plan-3  H14  0.020
 CTX  plan-3  H15  0.020
 CTX  plan-3  H16  0.020
 CTX  plan-3  H17  0.020
 CTX  plan-3  H19  0.020
 CTX  plan-4  CB   0.020
 CTX  plan-4  C4   0.020
 CTX  plan-4  C7   0.020
 CTX  plan-4  C8   0.020
 CTX  plan-4  C18  0.020
 CTX  plan-4  C20  0.020

