# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:32:15 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(1,1,3,3-tetramethylbutyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
#
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
 TRT  TRT  1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(1,1,3,3-tetramethylbutyl)benzene  ligand  61  25  .  2021-08-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRT
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
 TRT  C25   C  CH3   0  -0.395   3.8104  -0.3289  -7.0708
 TRT  O24   O  O2    0  -0.484   2.4393  -0.0284  -7.0816
 TRT  C23   C  CH2   0  -0.169   2.1269   1.0809  -6.2792
 TRT  C22   C  CH2   0  -0.168   0.6437   1.3432  -6.3227
 TRT  O21   O  O2    0  -0.486  -0.0470   0.2802  -5.7170
 TRT  C20   C  CH2   0  -0.167  -1.4369   0.4808  -5.6969
 TRT  C19   C  CH2   0  -0.171  -2.1114  -0.6696  -4.9952
 TRT  O18   O  O2    0  -0.484  -1.6983  -0.7093  -3.6522
 TRT  C17   C  CH2   0  -0.159  -2.3906  -1.6658  -2.8951
 TRT  C16   C  CH2   0  -0.219  -1.8160  -1.7189  -1.5040
 TRT  O15   O  O2    0  -0.474  -2.0101  -0.4618  -0.8850
 TRT  C12   C  CR6   0   0.365  -1.5024  -0.2681   0.3496
 TRT  C13   C  CR16  0  -0.334  -1.5963   1.0246   0.8684
 TRT  C14   C  CR16  0  -0.294  -1.1032   1.3086   2.1260
 TRT  C11   C  CR16  0  -0.367  -0.9094  -1.2524   1.1278
 TRT  C10   C  CR16  0  -0.333  -0.4196  -0.9413   2.3957
 TRT  C9    C  CR6   0   0.182  -0.4919   0.3388   2.9320
 TRT  C6    C  CT    0  -0.155   0.0147   0.7289   4.3309
 TRT  C8    C  CH3   0  -0.652   0.9952   1.8990   4.1833
 TRT  C7    C  CH3   0  -0.645  -1.2139   1.1915   5.1310
 TRT  C5    C  CH2   0  -0.381   0.6799  -0.4952   4.9972
 TRT  C1    C  CT    0  -0.087   1.5187  -0.4375   6.2997
 TRT  C2    C  CH3   0  -0.650   0.8540   0.2960   7.4648
 TRT  C4    C  CH3   0  -0.641   1.7084  -1.9034   6.7215
 TRT  C3    C  CH3   0  -0.642   2.9175   0.1430   6.0620
 TRT  H251  H  HCH3  0   0.233   3.9734  -1.1907  -7.7173
 TRT  H252  H  HCH3  0   0.203   4.4193   0.5034  -7.4451
 TRT  H253  H  HCH3  0   0.204   4.1700  -0.5786  -6.0652
 TRT  H231  H  HCH2  0   0.203   2.4478   0.9196  -5.2395
 TRT  H232  H  HCH2  0   0.206   2.6434   1.9847  -6.6330
 TRT  H221  H  HCH2  0   0.207   0.4488   2.2894  -5.7982
 TRT  H222  H  HCH2  0   0.204   0.3182   1.4850  -7.3636
 TRT  H201  H  HCH2  0   0.204  -1.6912   1.4243  -5.1927
 TRT  H202  H  HCH2  0   0.207  -1.8429   0.5470  -6.7160
 TRT  H191  H  HCH2  0   0.209  -3.1973  -0.5217  -5.0745
 TRT  H192  H  HCH2  0   0.207  -1.8796  -1.6155  -5.5055
 TRT  H171  H  HCH2  0   0.212  -3.4651  -1.4377  -2.8541
 TRT  H172  H  HCH2  0   0.213  -2.2946  -2.6709  -3.3284
 TRT  H161  H  HCH2  0   0.231  -2.3230  -2.5158  -0.9487
 TRT  H162  H  HCH2  0   0.229  -0.7497  -1.9685  -1.5456
 TRT  H13   H  HCR6  0   0.256  -2.0594   1.8058   0.2778
 TRT  H14   H  HCR6  0   0.246  -1.2062   2.3261   2.4832
 TRT  H11   H  HCR6  0   0.272  -0.8158  -2.2722   0.7790
 TRT  H10   H  HCR6  0   0.250   0.0257  -1.7522   2.9543
 TRT  H8C1  H  HCH3  0   0.227   1.9026   1.5933   3.6599
 TRT  H8C2  H  HCH3  0   0.233   0.5537   2.7250   3.6248
 TRT  H8C3  H  HCH3  0   0.228   1.2831   2.2972   5.1559
 TRT  H7C1  H  HCH3  0   0.223  -1.9361   0.3803   5.2452
 TRT  H7C2  H  HCH3  0   0.236  -0.9447   1.5423   6.1241
 TRT  H7C3  H  HCH3  0   0.228  -1.7249   2.0156   4.6308
 TRT  H5C1  H  HCH2  0   0.220  -0.1158  -1.2309   5.1612
 TRT  H5C2  H  HCH2  0   0.220   1.3505  -0.9516   4.2613
 TRT  H2C1  H  HCH3  0   0.225   1.4381   0.1489   8.3766
 TRT  H2C2  H  HCH3  0   0.223   0.7862   1.3725   7.3026
 TRT  H2C3  H  HCH3  0   0.222  -0.1532  -0.0794   7.6553
 TRT  H4C1  H  HCH3  0   0.222   0.7563  -2.3715   6.9811
 TRT  H4C2  H  HCH3  0   0.221   2.1581  -2.4914   5.9178
 TRT  H4C3  H  HCH3  0   0.223   2.3646  -1.9769   7.5916
 TRT  H3C1  H  HCH3  0   0.229   2.9040   1.2064   5.8325
 TRT  H3C2  H  HCH3  0   0.220   3.5360   0.0131   6.9531
 TRT  H3C3  H  HCH3  0   0.217   3.4180  -0.3691   5.2365

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
 TRT  C25  O24   single    1.404  0.020  1.404
 TRT  C25  H251  single    0.970  0.020  1.090
 TRT  C25  H252  single    0.970  0.020  1.090
 TRT  C25  H253  single    0.970  0.020  1.090
 TRT  O24  C23   single    1.404  0.020  1.404
 TRT  C23  C22   single    1.507  0.020  1.507
 TRT  C23  H231  single    0.970  0.020  1.090
 TRT  C23  H232  single    0.970  0.020  1.090
 TRT  C22  O21   single    1.405  0.020  1.405
 TRT  C22  H221  single    0.970  0.020  1.090
 TRT  C22  H222  single    0.970  0.020  1.090
 TRT  O21  C20   single    1.405  0.020  1.405
 TRT  C20  C19   single    1.507  0.020  1.507
 TRT  C20  H201  single    0.970  0.020  1.090
 TRT  C20  H202  single    0.970  0.020  1.090
 TRT  C19  O18   single    1.406  0.020  1.406
 TRT  C19  H191  single    0.970  0.020  1.090
 TRT  C19  H192  single    0.970  0.020  1.090
 TRT  O18  C17   single    1.403  0.020  1.403
 TRT  C17  C16   single    1.506  0.020  1.506
 TRT  C17  H171  single    0.970  0.020  1.090
 TRT  C17  H172  single    0.970  0.020  1.090
 TRT  C16  O15   single    1.415  0.020  1.415
 TRT  C16  H161  single    0.970  0.020  1.090
 TRT  C16  H162  single    0.970  0.020  1.090
 TRT  O15  C12   single    1.349  0.020  1.349
 TRT  C12  C13   aromatic  1.396  0.020  1.396
 TRT  C12  C11   aromatic  1.388  0.020  1.388
 TRT  C13  C14   aromatic  1.380  0.020  1.380
 TRT  C13  H13   single    0.930  0.020  1.080
 TRT  C14  C9    aromatic  1.401  0.020  1.401
 TRT  C14  H14   single    0.930  0.020  1.080
 TRT  C11  C10   aromatic  1.394  0.020  1.394
 TRT  C11  H11   single    0.930  0.020  1.080
 TRT  C10  C9    aromatic  1.390  0.020  1.390
 TRT  C10  H10   single    0.930  0.020  1.080
 TRT  C9   C6    single    1.538  0.020  1.538
 TRT  C6   C8    single    1.534  0.020  1.534
 TRT  C6   C7    single    1.537  0.020  1.537
 TRT  C6   C5    single    1.544  0.020  1.544
 TRT  C8   H8C1  single    0.970  0.020  1.090
 TRT  C8   H8C2  single    0.970  0.020  1.090
 TRT  C8   H8C3  single    0.970  0.020  1.090
 TRT  C7   H7C1  single    0.970  0.020  1.090
 TRT  C7   H7C2  single    0.970  0.020  1.090
 TRT  C7   H7C3  single    0.970  0.020  1.090
 TRT  C5   C1    single    1.550  0.020  1.550
 TRT  C5   H5C1  single    0.970  0.020  1.090
 TRT  C5   H5C2  single    0.970  0.020  1.090
 TRT  C1   C2    single    1.529  0.020  1.529
 TRT  C1   C4    single    1.537  0.020  1.537
 TRT  C1   C3    single    1.533  0.020  1.533
 TRT  C2   H2C1  single    0.970  0.020  1.090
 TRT  C2   H2C2  single    0.970  0.020  1.090
 TRT  C2   H2C3  single    0.970  0.020  1.090
 TRT  C4   H4C1  single    0.970  0.020  1.090
 TRT  C4   H4C2  single    0.970  0.020  1.090
 TRT  C4   H4C3  single    0.970  0.020  1.090
 TRT  C3   H3C1  single    0.970  0.020  1.090
 TRT  C3   H3C2  single    0.970  0.020  1.090
 TRT  C3   H3C3  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
 TRT  H253  C25  H252  107.67  3.000
 TRT  H253  C25  H251  108.36  3.000
 TRT  H252  C25  H251  108.33  3.000
 TRT  H253  C25  O24   112.09  3.000
 TRT  H252  C25  O24   112.15  3.000
 TRT  H251  C25  O24   108.11  3.000
 TRT  C23   O24  C25   112.46  3.000
 TRT  H232  C23  H231  106.72  3.000
 TRT  H232  C23  C22   108.06  3.000
 TRT  H231  C23  C22   109.88  3.000
 TRT  H232  C23  O24   111.16  3.000
 TRT  H231  C23  O24   111.06  3.000
 TRT  C22   C23  O24   109.88  3.000
 TRT  H222  C22  H221  106.75  3.000
 TRT  H222  C22  O21   111.11  3.000
 TRT  H221  C22  O21   111.00  3.000
 TRT  H222  C22  C23   109.94  3.000
 TRT  H221  C22  C23   108.09  3.000
 TRT  O21   C22  C23   109.86  3.000
 TRT  C20   O21  C22   112.62  3.000
 TRT  H202  C20  H201  106.74  3.000
 TRT  H202  C20  C19   108.20  3.000
 TRT  H201  C20  C19   109.76  3.000
 TRT  H202  C20  O21   111.15  3.000
 TRT  H201  C20  O21   110.98  3.000
 TRT  C19   C20  O21   109.91  3.000
 TRT  H192  C19  H191  106.90  3.000
 TRT  H192  C19  O18   110.92  3.000
 TRT  H191  C19  O18   111.29  3.000
 TRT  H192  C19  C20   110.27  3.000
 TRT  H191  C19  C20   107.82  3.000
 TRT  O18   C19  C20   109.57  3.000
 TRT  C17   O18  C19   112.95  3.000
 TRT  H172  C17  H171  106.86  3.000
 TRT  H172  C17  C16   107.38  3.000
 TRT  H171  C17  C16   110.23  3.000
 TRT  H172  C17  O18   111.58  3.000
 TRT  H171  C17  O18   111.17  3.000
 TRT  C16   C17  O18   109.53  3.000
 TRT  H162  C16  H161  107.68  3.000
 TRT  H162  C16  O15   110.64  3.000
 TRT  H161  C16  O15   111.17  3.000
 TRT  H162  C16  C17   110.14  3.000
 TRT  H161  C16  C17   108.50  3.000
 TRT  O15   C16  C17   108.70  3.000
 TRT  C12   O15  C16   118.46  3.000
 TRT  C11   C12  C13   118.49  3.000
 TRT  C11   C12  O15   124.90  3.000
 TRT  C13   C12  O15   116.60  3.000
 TRT  H13   C13  C14   120.07  3.000
 TRT  H13   C13  C12   119.60  3.000
 TRT  C14   C13  C12   120.33  3.000
 TRT  H14   C14  C9    120.12  3.000
 TRT  H14   C14  C13   117.37  3.000
 TRT  C9    C14  C13   122.51  3.000
 TRT  H11   C11  C10   118.23  3.000
 TRT  H11   C11  C12   121.65  3.000
 TRT  C10   C11  C12   120.12  3.000
 TRT  H10   C10  C9    120.88  3.000
 TRT  H10   C10  C11   116.57  3.000
 TRT  C9    C10  C11   122.55  3.000
 TRT  C6    C9   C10   124.56  3.000
 TRT  C6    C9   C14   119.43  3.000
 TRT  C10   C9   C14   115.99  3.000
 TRT  C5    C6   C7    110.99  3.000
 TRT  C5    C6   C8    111.77  3.000
 TRT  C7    C6   C8    109.35  3.000
 TRT  C5    C6   C9    109.47  3.000
 TRT  C7    C6   C9    106.64  3.000
 TRT  C8    C6   C9    108.45  3.000
 TRT  H8C3  C8   H8C2  106.70  3.000
 TRT  H8C3  C8   H8C1  108.11  3.000
 TRT  H8C2  C8   H8C1  107.65  3.000
 TRT  H8C3  C8   C6    111.21  3.000
 TRT  H8C2  C8   C6    111.61  3.000
 TRT  H8C1  C8   C6    111.35  3.000
 TRT  H7C3  C7   H7C2  106.92  3.000
 TRT  H7C3  C7   H7C1  107.41  3.000
 TRT  H7C2  C7   H7C1  107.93  3.000
 TRT  H7C3  C7   C6    111.28  3.000
 TRT  H7C2  C7   C6    112.01  3.000
 TRT  H7C1  C7   C6    111.07  3.000
 TRT  H5C2  C5   H5C1  105.39  3.000
 TRT  H5C2  C5   C1    104.40  3.000
 TRT  H5C1  C5   C1    106.98  3.000
 TRT  H5C2  C5   C6    107.71  3.000
 TRT  H5C1  C5   C6    106.49  3.000
 TRT  C1    C5   C6    124.48  3.000
 TRT  C3    C1   C4    106.92  3.000
 TRT  C3    C1   C2    109.46  3.000
 TRT  C4    C1   C2    107.58  3.000
 TRT  C3    C1   C5    112.18  3.000
 TRT  C4    C1   C5    105.18  3.000
 TRT  C2    C1   C5    115.01  3.000
 TRT  H2C3  C2   H2C2  107.94  3.000
 TRT  H2C3  C2   H2C1  107.53  3.000
 TRT  H2C2  C2   H2C1  106.86  3.000
 TRT  H2C3  C2   C1    111.66  3.000
 TRT  H2C2  C2   C1    112.78  3.000
 TRT  H2C1  C2   C1    109.81  3.000
 TRT  H4C3  C4   H4C2  107.61  3.000
 TRT  H4C3  C4   H4C1  107.79  3.000
 TRT  H4C2  C4   H4C1  107.64  3.000
 TRT  H4C3  C4   C1    110.91  3.000
 TRT  H4C2  C4   C1    111.23  3.000
 TRT  H4C1  C4   C1    111.49  3.000
 TRT  H3C3  C3   H3C2  107.52  3.000
 TRT  H3C3  C3   H3C1  107.72  3.000
 TRT  H3C2  C3   H3C1  107.18  3.000
 TRT  H3C3  C3   C1    110.95  3.000
 TRT  H3C2  C3   C1    110.19  3.000
 TRT  H3C1  C3   C1    113.05  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
 TRT  CONST_01  C9    C14  C13  C12     0.00   0.0  0
 TRT  CONST_02  C9    C10  C11  C12     0.00   0.0  0
 TRT  CONST_03  C10   C11  C12  C13     0.00   0.0  0
 TRT  CONST_04  C10   C9   C14  C13     0.00   0.0  0
 TRT  CONST_05  C11   C12  C13  C14     0.00   0.0  0
 TRT  CONST_06  C11   C10  C9   C14     0.00   0.0  0
 TRT  CONST_07  C14   C13  C12  O15   180.00   0.0  0
 TRT  CONST_08  C10   C11  C12  O15   180.00   0.0  0
 TRT  CONST_09  C6    C9   C14  C13   180.00   0.0  0
 TRT  CONST_10  C6    C9   C10  C11   180.00   0.0  0
 TRT  CONST_11  H14   C14  C13  C12   180.00   0.0  0
 TRT  CONST_12  H10   C10  C11  C12   180.00   0.0  0
 TRT  CONST_13  H11   C11  C12  C13   180.00   0.0  0
 TRT  CONST_14  H13   C13  C12  C11   180.00   0.0  0
 TRT  Var_01    C13   C12  O15  C16   173.67  30.0  2
 TRT  Var_02    C8    C6   C9   C14   -56.17  30.0  2
 TRT  Var_03    C1    C5   C6   C9    169.06  30.0  3
 TRT  Var_04    H161  C16  O15  C12    64.16  30.0  1
 TRT  Var_05    H8C1  C8   C6   C9    -66.76  30.0  3
 TRT  Var_06    H7C1  C7   C6   C9     62.42  30.0  3
 TRT  Var_07    C22   C23  O24  C25  -179.47  30.0  3
 TRT  Var_08    O21   C22  C23  O24    66.16  30.0  3
 TRT  Var_09    C19   C20  O21  C22  -178.11  30.0  3
 TRT  Var_10    O18   C19  C20  O21    63.51  30.0  3
 TRT  Var_11    C16   C17  O18  C19   175.57  30.0  3
 TRT  Var_12    O15   C16  C17  O18    62.71  30.0  3
 TRT  Var_13    C2    C1   C5   C6     50.20  30.0  3
 TRT  Var_14    H251  C25  O24  C23  -179.61  30.0  3
 TRT  Var_15    H2C1  C2   C1   C5    170.93  30.0  3
 TRT  Var_16    H4C1  C4   C1   C5    -64.69  30.0  3
 TRT  Var_17    H3C1  C3   C1   C5     69.72  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
 TRT  plan-1  O15  0.020
 TRT  plan-1  C12  0.020
 TRT  plan-1  C13  0.020
 TRT  plan-1  C14  0.020
 TRT  plan-1  C11  0.020
 TRT  plan-1  C10  0.020
 TRT  plan-1  C9   0.020
 TRT  plan-1  C6   0.020
 TRT  plan-1  H13  0.020
 TRT  plan-1  H14  0.020
 TRT  plan-1  H11  0.020
 TRT  plan-1  H10  0.020

