# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:13:00 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-tert-butyl-4-(morpholin-4-ylcarbonyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(ccc1O)C(=O)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
 C0Y  C0Y  2-tert-butyl-4-(morpholin-4-ylcarbonyl)phenol  ligand  40  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C0Y
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
 C0Y  C1    C  CH3   0  -0.674   2.9773   2.2351  -1.0301
 C0Y  C2    C  CT    0  -0.147   3.4051   0.8264  -0.6054
 C0Y  C3    C  CH3   0  -0.639   3.9200   0.1134  -1.8655
 C0Y  C4    C  CH3   0  -0.641   4.5435   0.9978   0.4126
 C0Y  C5    C  CR6   0   0.102   2.2410   0.0486   0.0132
 C0Y  C6    C  CR16  0  -0.351   0.9741   0.6111   0.1190
 C0Y  C7    C  CR6   0  -0.061  -0.1225  -0.0591   0.6577
 C0Y  C8    C  CR16  0  -0.274   0.0594  -1.3405   1.1584
 C0Y  C9    C  CR16  0  -0.371   1.3078  -1.9298   1.0896
 C0Y  C10   C  CR6   0   0.325   2.3862  -1.2601   0.5145
 C0Y  O11   O  OH1   0  -0.622   3.5873  -1.8621   0.4365
 C0Y  C12   C  C     0   0.520  -1.4094   0.6812   0.7998
 C0Y  O13   O  O     0  -0.494  -1.3998   1.8369   1.2097
 C0Y  N14   N  NT    0  -0.468  -2.5568   0.0275   0.5059
 C0Y  C15   C  CH2   0  -0.330  -3.8475   0.6290   0.7992
 C0Y  C16   C  CH2   0  -0.184  -4.6183   0.8797  -0.4840
 C0Y  O17   O  O2    0  -0.482  -4.7564  -0.3071  -1.2349
 C0Y  C18   C  CH2   0  -0.175  -3.4980  -0.8511  -1.5595
 C0Y  C19   C  CH2   0  -0.335  -2.6727  -1.1635  -0.3198
 C0Y  H11C  H  HCH3  0   0.232   2.1913   2.2230  -1.7873
 C0Y  H12C  H  HCH3  0   0.232   2.6287   2.8337  -0.1864
 C0Y  H13C  H  HCH3  0   0.240   3.8351   2.7537  -1.4601
 C0Y  H31C  H  HCH3  0   0.222   4.7387   0.6884  -2.3041
 C0Y  H32C  H  HCH3  0   0.239   4.2942  -0.8876  -1.6632
 C0Y  H33C  H  HCH3  0   0.224   3.1317   0.0352  -2.6169
 C0Y  H41C  H  HCH3  0   0.224   4.1914   1.5233   1.3025
 C0Y  H42C  H  HCH3  0   0.240   4.9776   0.0525   0.7286
 C0Y  H43C  H  HCH3  0   0.222   5.3428   1.5978  -0.0282
 C0Y  H6    H  HCR6  0   0.258   0.8130   1.6174  -0.2396
 C0Y  H8    H  HCR6  0   0.271  -0.7564  -1.8832   1.6193
 C0Y  H9    H  HCR6  0   0.271   1.4516  -2.9265   1.4923
 C0Y  H11   H  HOH1  0   0.476   3.5432  -2.7464   0.8178
 C0Y  H151  H  HCH2  0   0.251  -4.4114  -0.0577   1.4389
 C0Y  H152  H  HCH2  0   0.268  -3.7105   1.5598   1.3433
 C0Y  H191  H  HCH2  0   0.276  -1.6947  -1.5161  -0.6356
 C0Y  H192  H  HCH2  0   0.250  -3.1467  -1.9640   0.2567
 C0Y  H161  H  HCH2  0   0.244  -5.6217   1.2388  -0.2513
 C0Y  H162  H  HCH2  0   0.209  -4.1087   1.6542  -1.0751
 C0Y  H181  H  HCH2  0   0.246  -3.6711  -1.7697  -2.1222
 C0Y  H182  H  HCH2  0   0.207  -2.9329  -0.1594  -2.2003

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
 C0Y  C1   C2    single    1.532  0.020  1.532
 C0Y  C2   C3    single    1.537  0.020  1.537
 C0Y  C2   C4    single    1.537  0.020  1.537
 C0Y  C2   C5    single    1.531  0.020  1.531
 C0Y  C5   C6    aromatic  1.390  0.020  1.390
 C0Y  C5   C10   aromatic  1.409  0.020  1.409
 C0Y  C6   C7    aromatic  1.394  0.020  1.394
 C0Y  C7   C8    aromatic  1.388  0.020  1.388
 C0Y  C7   C12   single    1.491  0.020  1.491
 C0Y  C8   C9    aromatic  1.382  0.020  1.382
 C0Y  C9   C10   aromatic  1.394  0.020  1.394
 C0Y  C10  O11   single    1.346  0.020  1.346
 C0Y  C12  O13   double    1.226  0.020  1.226
 C0Y  C12  N14   single    1.353  0.020  1.353
 C0Y  N14  C15   single    1.454  0.020  1.454
 C0Y  N14  C19   single    1.454  0.020  1.454
 C0Y  C15  C16   single    1.518  0.020  1.518
 C0Y  C16  O17   single    1.411  0.020  1.411
 C0Y  O17  C18   single    1.409  0.020  1.409
 C0Y  C18  C19   single    1.522  0.020  1.522
 C0Y  C1   H11C  single    0.970  0.020  1.090
 C0Y  C1   H12C  single    0.970  0.020  1.090
 C0Y  C1   H13C  single    0.970  0.020  1.090
 C0Y  C3   H31C  single    0.970  0.020  1.090
 C0Y  C3   H32C  single    0.970  0.020  1.090
 C0Y  C3   H33C  single    0.970  0.020  1.090
 C0Y  C4   H41C  single    0.970  0.020  1.090
 C0Y  C4   H42C  single    0.970  0.020  1.090
 C0Y  C4   H43C  single    0.970  0.020  1.090
 C0Y  C6   H6    single    0.930  0.020  1.080
 C0Y  C8   H8    single    0.930  0.020  1.080
 C0Y  C9   H9    single    0.930  0.020  1.080
 C0Y  O11  H11   single    0.850  0.020  0.980
 C0Y  C15  H151  single    0.970  0.020  1.090
 C0Y  C15  H152  single    0.970  0.020  1.090
 C0Y  C19  H191  single    0.970  0.020  1.090
 C0Y  C19  H192  single    0.970  0.020  1.090
 C0Y  C16  H161  single    0.970  0.020  1.090
 C0Y  C16  H162  single    0.970  0.020  1.090
 C0Y  C18  H181  single    0.970  0.020  1.090
 C0Y  C18  H182  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
 C0Y  H13C  C1   H12C  107.16  3.000
 C0Y  H13C  C1   H11C  107.35  3.000
 C0Y  H12C  C1   H11C  108.20  3.000
 C0Y  H13C  C1   C2    109.07  3.000
 C0Y  H12C  C1   C2    112.27  3.000
 C0Y  H11C  C1   C2    112.53  3.000
 C0Y  C5    C2   C4    110.63  3.000
 C0Y  C5    C2   C3    110.52  3.000
 C0Y  C4    C2   C3    110.28  3.000
 C0Y  C5    C2   C1    111.52  3.000
 C0Y  C4    C2   C1    106.73  3.000
 C0Y  C3    C2   C1    107.03  3.000
 C0Y  H33C  C3   H32C  108.09  3.000
 C0Y  H33C  C3   H31C  107.61  3.000
 C0Y  H32C  C3   H31C  107.53  3.000
 C0Y  H33C  C3   C2    110.83  3.000
 C0Y  H32C  C3   C2    112.94  3.000
 C0Y  H31C  C3   C2    109.65  3.000
 C0Y  H43C  C4   H42C  107.63  3.000
 C0Y  H43C  C4   H41C  107.48  3.000
 C0Y  H42C  C4   H41C  108.08  3.000
 C0Y  H43C  C4   C2    109.64  3.000
 C0Y  H42C  C4   C2    113.04  3.000
 C0Y  H41C  C4   C2    110.77  3.000
 C0Y  C10   C5   C6    116.28  3.000
 C0Y  C10   C5   C2    122.51  3.000
 C0Y  C6    C5   C2    121.21  3.000
 C0Y  H6    C6   C7    117.32  3.000
 C0Y  H6    C6   C5    119.18  3.000
 C0Y  C7    C6   C5    123.50  3.000
 C0Y  C12   C7   C8    122.48  3.000
 C0Y  C12   C7   C6    118.50  3.000
 C0Y  C8    C7   C6    118.71  3.000
 C0Y  H8    C8   C9    119.21  3.000
 C0Y  H8    C8   C7    121.17  3.000
 C0Y  C9    C8   C7    119.61  3.000
 C0Y  H9    C9   C10   119.49  3.000
 C0Y  H9    C9   C8    119.54  3.000
 C0Y  C10   C9   C8    120.97  3.000
 C0Y  O11   C10  C9    119.98  3.000
 C0Y  O11   C10  C5    119.13  3.000
 C0Y  C9    C10  C5    120.89  3.000
 C0Y  H11   O11  C10   110.28  3.000
 C0Y  N14   C12  O13   122.32  3.000
 C0Y  N14   C12  C7    118.12  3.000
 C0Y  O13   C12  C7    119.53  3.000
 C0Y  C19   N14  C15   112.50  3.000
 C0Y  C19   N14  C12   125.93  3.000
 C0Y  C15   N14  C12   120.62  3.000
 C0Y  H152  C15  H151  108.04  3.000
 C0Y  H152  C15  C16   110.23  3.000
 C0Y  H151  C15  C16   109.64  3.000
 C0Y  H152  C15  N14   110.08  3.000
 C0Y  H151  C15  N14   108.40  3.000
 C0Y  C16   C15  N14   110.40  3.000
 C0Y  H162  C16  H161  108.01  3.000
 C0Y  H162  C16  O17   110.59  3.000
 C0Y  H161  C16  O17   107.48  3.000
 C0Y  H162  C16  C15   109.60  3.000
 C0Y  H161  C16  C15   109.95  3.000
 C0Y  O17   C16  C15   111.14  3.000
 C0Y  C18   O17  C16   111.10  3.000
 C0Y  H182  C18  H181  108.10  3.000
 C0Y  H182  C18  C19   108.98  3.000
 C0Y  H181  C18  C19   109.47  3.000
 C0Y  H182  C18  O17   110.52  3.000
 C0Y  H181  C18  O17   107.59  3.000
 C0Y  C19   C18  O17   112.08  3.000
 C0Y  H192  C19  H191  107.80  3.000
 C0Y  H192  C19  C18   110.14  3.000
 C0Y  H191  C19  C18   108.54  3.000
 C0Y  H192  C19  N14   109.55  3.000
 C0Y  H191  C19  N14   111.04  3.000
 C0Y  C18   C19  N14   109.74  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
 C0Y  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 C0Y  CONST_02  C8    C9   C10  C5     0.00   0.0  0
 C0Y  CONST_03  C9    C10  C5   C6     0.00   0.0  0
 C0Y  CONST_04  C9    C8   C7   C6     0.00   0.0  0
 C0Y  CONST_05  C10   C5   C6   C7     0.00   0.0  0
 C0Y  CONST_06  C10   C9   C8   C7     0.00   0.0  0
 C0Y  CONST_07  C7    C6   C5   C2   180.00   0.0  0
 C0Y  CONST_08  C9    C10  C5   C2   180.00   0.0  0
 C0Y  CONST_09  C12   C7   C6   C5   180.00   0.0  0
 C0Y  CONST_10  O11   C10  C5   C6   180.00   0.0  0
 C0Y  CONST_11  O11   C10  C9   C8   180.00   0.0  0
 C0Y  CONST_12  C12   C7   C8   C9   180.00   0.0  0
 C0Y  CONST_13  C15   N14  C12  C7   180.00   0.0  0
 C0Y  CONST_15  H9    C9   C10  C5   180.00   0.0  0
 C0Y  CONST_16  H8    C8   C7   C6   180.00   0.0  0
 C0Y  CONST_17  H6    C6   C7   C8   180.00   0.0  0
 C0Y  CONST_18  C15   N14  C12  O13    0.00   0.0  0
 C0Y  Var_01    O17   C16  C15  N14   55.58  30.0  1
 C0Y  Var_02    O17   C18  C19  N14  -54.78  30.0  1
 C0Y  Var_03    C18   C19  N14  C15   52.34  30.0  1
 C0Y  Var_04    C19   N14  C15  C16  -53.20  30.0  1
 C0Y  Var_05    C19   C18  O17  C16   58.69  30.0  1
 C0Y  Var_06    N14   C12  C7   C6   139.68  30.0  2
 C0Y  Var_07    C6    C5   C2   C1     1.10  30.0  2
 C0Y  Var_08    H11C  C1   C2   C5   -61.23  30.0  3
 C0Y  Var_09    H31C  C3   C2   C5   179.08  30.0  3
 C0Y  Var_10    H41C  C4   C2   C5   -58.66  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
 C0Y  plan-1  C2   0.020
 C0Y  plan-1  C5   0.020
 C0Y  plan-1  C6   0.020
 C0Y  plan-1  C7   0.020
 C0Y  plan-1  C8   0.020
 C0Y  plan-1  C9   0.020
 C0Y  plan-1  C10  0.020
 C0Y  plan-1  O11  0.020
 C0Y  plan-1  C12  0.020
 C0Y  plan-1  H6   0.020
 C0Y  plan-1  H8   0.020
 C0Y  plan-1  H9   0.020
 C0Y  plan-2  C7   0.020
 C0Y  plan-2  C12  0.020
 C0Y  plan-2  O13  0.020
 C0Y  plan-2  N14  0.020
 C0Y  plan-2  C15  0.020
 C0Y  plan-2  C19  0.020

