# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:58:18 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)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
 U1T  U1T  5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one  ligand  46  24  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U1T
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
 U1T  C13   C  CH2   0  -0.276  -6.5650   0.2963   0.1429
 U1T  C14   C  CH2   0  -0.466  -7.1342  -0.2375  -1.1732
 U1T  C15   C  CH2   0  -0.462  -6.0427  -1.1958  -1.6985
 U1T  C16   C  CH2   0  -0.273  -4.9542  -1.1532  -0.6259
 U1T  N2    N  NT    0  -0.422  -5.1286   0.1547  -0.0181
 U1T  C12   C  CH2   0  -0.334  -4.3874   0.3458   1.2053
 U1T  C9    C  CR6   0   0.099  -2.9017   0.3475   0.9650
 U1T  C10   C  CR16  0  -0.269  -2.3398   1.2130   0.0291
 U1T  C11   C  CR16  0  -0.292  -0.9743   1.2290  -0.1947
 U1T  C8    C  CR16  0  -0.296  -2.0586  -0.5066   1.6661
 U1T  C7    C  CR16  0  -0.284  -0.6894  -0.4975   1.4474
 U1T  C6    C  CR6   0   0.046  -0.1289   0.3673   0.5101
 U1T  C5    C  CR6   0   0.391   1.3213   0.3554   0.2645
 U1T  C4    C  CR16  0  -0.500   2.0683  -0.7726   0.2598
 U1T  C3    C  CR66  0   0.234   3.4726  -0.7088  -0.0105
 U1T  C17   C  CR6   0   0.062   4.2835  -1.8689  -0.0179
 U1T  C21   C  CH3   0  -0.752   3.6963  -3.2182   0.2722
 U1T  C18   C  CR16  0  -0.297   5.6294  -1.7321  -0.2933
 U1T  C19   C  CR16  0  -0.249   6.2061  -0.4866  -0.5633
 U1T  C20   C  CR16  0  -0.301   5.4249   0.6450  -0.5590
 U1T  C2    C  CR66  0  -0.154   4.0573   0.5416  -0.2847
 U1T  C1    C  CR6   0   0.513   3.2440   1.7570  -0.2771
 U1T  O1    O  O     0  -0.478   3.6789   2.8818  -0.4885
 U1T  N1    N  NR16  0  -0.739   1.9183   1.5628   0.0046
 U1T  H131  H  HCH2  0   0.234  -6.8351   1.3356   0.3424
 U1T  H132  H  HCH2  0   0.192  -6.9381  -0.3054   0.9889
 U1T  H141  H  HCH2  0   0.234  -8.0903  -0.7360  -1.0174
 U1T  H142  H  HCH2  0   0.235  -7.3063   0.5751  -1.8796
 U1T  H151  H  HCH2  0   0.234  -6.4106  -2.2093  -1.8542
 U1T  H152  H  HCH2  0   0.234  -5.6525  -0.8464  -2.6548
 U1T  H161  H  HCH2  0   0.191  -5.1091  -1.9607   0.1105
 U1T  H162  H  HCH2  0   0.235  -3.9480  -1.2736  -1.0308
 U1T  H121  H  HCH2  0   0.253  -4.6815   1.3093   1.6336
 U1T  H122  H  HCH2  0   0.210  -4.6331  -0.4193   1.9620
 U1T  H10   H  HCR6  0   0.253  -2.9819   1.8745  -0.5382
 U1T  H8    H  HCR6  0   0.255  -2.4746  -1.1857   2.4008
 U1T  H11   H  HCR6  0   0.262  -0.5733   1.8993  -0.9456
 U1T  H7    H  HCR6  0   0.259  -0.0526  -1.1583   2.0212
 U1T  H4    H  HCR6  0   0.270   1.5868  -1.7234   0.4312
 U1T  H1    H  HNR6  0   0.418   1.3574   2.4018   0.0723
 U1T  H211  H  HCH3  0   0.249   2.9214  -3.4865  -0.4482
 U1T  H212  H  HCH3  0   0.258   4.4621  -3.9907   0.2348
 U1T  H213  H  HCH3  0   0.249   3.2375  -3.2523   1.2621
 U1T  H18   H  HCR6  0   0.257   6.2579  -2.6146  -0.3006
 U1T  H19   H  HCR6  0   0.260   7.2652  -0.4188  -0.7729
 U1T  H20   H  HCR6  0   0.261   5.8586   1.6136  -0.7672

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
 U1T  C13  C14   single    1.530  0.020  1.530
 U1T  C13  N2    single    1.452  0.020  1.452
 U1T  C14  C15   single    1.545  0.020  1.545
 U1T  C15  C16   single    1.529  0.020  1.529
 U1T  C16  N2    single    1.453  0.020  1.453
 U1T  N2   C12   single    1.443  0.020  1.443
 U1T  C12  C9    single    1.505  0.020  1.505
 U1T  C9   C10   aromatic  1.393  0.020  1.393
 U1T  C9   C8    aromatic  1.390  0.020  1.390
 U1T  C10  C11   aromatic  1.384  0.020  1.384
 U1T  C11  C6    aromatic  1.398  0.020  1.398
 U1T  C8   C7    aromatic  1.387  0.020  1.387
 U1T  C7   C6    aromatic  1.393  0.020  1.393
 U1T  C6   C5    single    1.471  0.020  1.471
 U1T  C5   C4    double    1.353  0.020  1.353
 U1T  C5   N1    single    1.372  0.020  1.372
 U1T  C4   C3    single    1.432  0.020  1.432
 U1T  C3   C17   aromatic  1.415  0.020  1.415
 U1T  C3   C2    aromatic  1.407  0.020  1.407
 U1T  C17  C21   single    1.500  0.020  1.500
 U1T  C17  C18   aromatic  1.381  0.020  1.381
 U1T  C18  C19   aromatic  1.399  0.020  1.399
 U1T  C19  C20   aromatic  1.375  0.020  1.375
 U1T  C20  C2    aromatic  1.399  0.020  1.399
 U1T  C2   C1    single    1.462  0.020  1.462
 U1T  C1   O1    double    1.224  0.020  1.224
 U1T  C1   N1    single    1.369  0.020  1.369
 U1T  C13  H131  single    0.970  0.020  1.090
 U1T  C13  H132  single    0.970  0.020  1.090
 U1T  C14  H141  single    0.970  0.020  1.090
 U1T  C14  H142  single    0.970  0.020  1.090
 U1T  C15  H151  single    0.970  0.020  1.090
 U1T  C15  H152  single    0.970  0.020  1.090
 U1T  C16  H161  single    0.970  0.020  1.090
 U1T  C16  H162  single    0.970  0.020  1.090
 U1T  C12  H121  single    0.970  0.020  1.090
 U1T  C12  H122  single    0.970  0.020  1.090
 U1T  C10  H10   single    0.930  0.020  1.080
 U1T  C8   H8    single    0.930  0.020  1.080
 U1T  C11  H11   single    0.930  0.020  1.080
 U1T  C7   H7    single    0.930  0.020  1.080
 U1T  C4   H4    single    0.930  0.020  1.080
 U1T  N1   H1    single    0.860  0.020  1.020
 U1T  C21  H211  single    0.970  0.020  1.090
 U1T  C21  H212  single    0.970  0.020  1.090
 U1T  C21  H213  single    0.970  0.020  1.090
 U1T  C18  H18   single    0.930  0.020  1.080
 U1T  C19  H19   single    0.930  0.020  1.080
 U1T  C20  H20   single    0.930  0.020  1.080

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
 U1T  H132  C13  H131  107.18  3.000
 U1T  H132  C13  N2    111.49  3.000
 U1T  H131  C13  N2    110.95  3.000
 U1T  H132  C13  C14   110.09  3.000
 U1T  H131  C13  C14   113.40  3.000
 U1T  N2    C13  C14   103.80  3.000
 U1T  H142  C14  H141  107.16  3.000
 U1T  H142  C14  C15   110.71  3.000
 U1T  H141  C14  C15   112.64  3.000
 U1T  H142  C14  C13   110.86  3.000
 U1T  H141  C14  C13   111.29  3.000
 U1T  C15   C14  C13   104.25  3.000
 U1T  H152  C15  H151  107.07  3.000
 U1T  H152  C15  C16   110.59  3.000
 U1T  H151  C15  C16   111.51  3.000
 U1T  H152  C15  C14   110.63  3.000
 U1T  H151  C15  C14   112.78  3.000
 U1T  C16   C15  C14   104.32  3.000
 U1T  H162  C16  H161  107.23  3.000
 U1T  H162  C16  N2    111.42  3.000
 U1T  H161  C16  N2    111.27  3.000
 U1T  H162  C16  C15   113.15  3.000
 U1T  H161  C16  C15   110.35  3.000
 U1T  N2    C16  C15   103.48  3.000
 U1T  C12   N2   C16   114.35  3.000
 U1T  C12   N2   C13   113.64  3.000
 U1T  C16   N2   C13   104.65  3.000
 U1T  H122  C12  H121  106.38  3.000
 U1T  H122  C12  C9    109.27  3.000
 U1T  H121  C12  C9    109.07  3.000
 U1T  H122  C12  N2    112.03  3.000
 U1T  H121  C12  N2    108.07  3.000
 U1T  C9    C12  N2    111.83  3.000
 U1T  C8    C9   C10   118.42  3.000
 U1T  C8    C9   C12   121.17  3.000
 U1T  C10   C9   C12   120.41  3.000
 U1T  H10   C10  C11   119.57  3.000
 U1T  H10   C10  C9    119.50  3.000
 U1T  C11   C10  C9    120.92  3.000
 U1T  H11   C11  C6    120.46  3.000
 U1T  H11   C11  C10   118.97  3.000
 U1T  C6    C11  C10   120.54  3.000
 U1T  H8    C8   C7    119.35  3.000
 U1T  H8    C8   C9    119.62  3.000
 U1T  C7    C8   C9    121.03  3.000
 U1T  H7    C7   C6    119.93  3.000
 U1T  H7    C7   C8    119.57  3.000
 U1T  C6    C7   C8    120.50  3.000
 U1T  C5    C6   C7    120.27  3.000
 U1T  C5    C6   C11   121.14  3.000
 U1T  C7    C6   C11   118.59  3.000
 U1T  N1    C5   C4    119.53  3.000
 U1T  N1    C5   C6    116.98  3.000
 U1T  C4    C5   C6    123.48  3.000
 U1T  H4    C4   C3    120.45  3.000
 U1T  H4    C4   C5    119.18  3.000
 U1T  C3    C4   C5    120.34  3.000
 U1T  C2    C3   C17   119.29  3.000
 U1T  C2    C3   C4    118.94  3.000
 U1T  C17   C3   C4    121.77  3.000
 U1T  C18   C17  C21   120.62  3.000
 U1T  C18   C17  C3    118.58  3.000
 U1T  C21   C17  C3    120.80  3.000
 U1T  H213  C21  H212  107.74  3.000
 U1T  H213  C21  H211  107.00  3.000
 U1T  H212  C21  H211  107.60  3.000
 U1T  H213  C21  C17   111.60  3.000
 U1T  H212  C21  C17   110.88  3.000
 U1T  H211  C21  C17   111.80  3.000
 U1T  H18   C18  C19   119.00  3.000
 U1T  H18   C18  C17   119.08  3.000
 U1T  C19   C18  C17   121.91  3.000
 U1T  H19   C19  C20   120.35  3.000
 U1T  H19   C19  C18   119.78  3.000
 U1T  C20   C19  C18   119.86  3.000
 U1T  H20   C20  C2    119.74  3.000
 U1T  H20   C20  C19   120.57  3.000
 U1T  C2    C20  C19   119.69  3.000
 U1T  C1    C2   C20   118.91  3.000
 U1T  C1    C2   C3    120.42  3.000
 U1T  C20   C2   C3    120.67  3.000
 U1T  N1    C1   O1    120.64  3.000
 U1T  N1    C1   C2    114.94  3.000
 U1T  O1    C1   C2    124.41  3.000
 U1T  H1    N1   C1    115.67  3.000
 U1T  H1    N1   C5    118.42  3.000
 U1T  C1    N1   C5    125.82  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
 U1T  CONST_01  C6    C11  C10  C9      0.00   0.0  0
 U1T  CONST_02  C6    C7   C8   C9      0.00   0.0  0
 U1T  CONST_03  C7    C8   C9   C10     0.00   0.0  0
 U1T  CONST_04  C7    C6   C11  C10     0.00   0.0  0
 U1T  CONST_05  C8    C9   C10  C11     0.00   0.0  0
 U1T  CONST_06  C8    C7   C6   C11     0.00   0.0  0
 U1T  CONST_07  C19   C18  C17  C3      0.00   0.0  0
 U1T  CONST_08  C19   C20  C2   C3      0.00   0.0  0
 U1T  CONST_09  C20   C2   C3   C17     0.00   0.0  0
 U1T  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 U1T  CONST_11  C2    C3   C17  C18     0.00   0.0  0
 U1T  CONST_12  C2    C20  C19  C18     0.00   0.0  0
 U1T  CONST_13  C5    C6   C11  C10   180.00   0.0  0
 U1T  CONST_14  C5    C6   C7   C8    180.00   0.0  0
 U1T  CONST_15  C2    C1   N1   C5      0.00   0.0  0
 U1T  CONST_16  C11   C10  C9   C12   180.00   0.0  0
 U1T  CONST_17  C7    C8   C9   C12   180.00   0.0  0
 U1T  CONST_18  C21   C17  C3   C4      0.00   0.0  0
 U1T  CONST_19  C2    C3   C17  C21   180.00   0.0  0
 U1T  CONST_20  C19   C18  C17  C21   180.00   0.0  0
 U1T  CONST_21  O1    C1   N1   C5    180.00   0.0  0
 U1T  CONST_22  H11   C11  C10  C9    180.00   0.0  0
 U1T  CONST_23  H7    C7   C8   C9    180.00   0.0  0
 U1T  CONST_24  H8    C8   C9   C10   180.00   0.0  0
 U1T  CONST_25  H10   C10  C9   C8    180.00   0.0  0
 U1T  CONST_26  H18   C18  C17  C3    180.00   0.0  0
 U1T  CONST_27  H20   C20  C2   C3    180.00   0.0  0
 U1T  CONST_28  H19   C19  C18  C17   180.00   0.0  0
 U1T  CONST_29  H1    N1   C1   C2    180.00   0.0  0
 U1T  Var_01    C16   C15  C14  C13     1.15  30.0  1
 U1T  Var_02    C15   C16  N2   C13    43.48  30.0  1
 U1T  Var_03    C16   N2   C13  C14   -42.78  30.0  1
 U1T  Var_04    N2    C16  C15  C14   -26.49  30.0  1
 U1T  Var_05    N2    C13  C14  C15    24.60  30.0  1
 U1T  Var_06    C4    C5   C6   C11  -141.78  30.0  2
 U1T  Var_07    C9    C12  N2   C13  -173.45  30.0  3
 U1T  Var_08    C10   C9   C12  N2     54.21  30.0  2
 U1T  Var_09    H211  C21  C17  C3     60.56  30.0  2

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
 U1T  plan-1  C12  0.020
 U1T  plan-1  C9   0.020
 U1T  plan-1  C10  0.020
 U1T  plan-1  C11  0.020
 U1T  plan-1  C8   0.020
 U1T  plan-1  C7   0.020
 U1T  plan-1  C6   0.020
 U1T  plan-1  C5   0.020
 U1T  plan-1  H10  0.020
 U1T  plan-1  H8   0.020
 U1T  plan-1  H11  0.020
 U1T  plan-1  H7   0.020
 U1T  plan-2  C6   0.020
 U1T  plan-2  C5   0.020
 U1T  plan-2  C4   0.020
 U1T  plan-2  C3   0.020
 U1T  plan-2  C17  0.020
 U1T  plan-2  C21  0.020
 U1T  plan-2  C18  0.020
 U1T  plan-2  C19  0.020
 U1T  plan-2  C20  0.020
 U1T  plan-2  C2   0.020
 U1T  plan-2  C1   0.020
 U1T  plan-2  O1   0.020
 U1T  plan-2  N1   0.020
 U1T  plan-2  H4   0.020
 U1T  plan-2  H1   0.020
 U1T  plan-2  H18  0.020
 U1T  plan-2  H19  0.020
 U1T  plan-2  H20  0.020

