# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:16:04 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nccc(Oc3ccc4c(cccc4C(=O)NC5CC5)c3)c2cc1OC
#
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
 887  887  N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide  ligand  53  31  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_887
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
 887  C1    C  CR6   0   0.321   0.2832   0.8576   0.0324
 887  C2    C  CR16  0  -0.379   0.8943   1.7956   0.8084
 887  C3    C  CR66  0   0.115   2.3047   1.9017   0.8057
 887  C4    C  CR66  0   0.119   3.0784   1.0266  -0.0037
 887  C5    C  CR16  0  -0.326   2.3944   0.0619  -0.7858
 887  C6    C  CR16  0  -0.285   1.0308  -0.0236  -0.7712
 887  C10   C  CR16  0  -0.314   2.9493   2.8686   1.6114
 887  C11   C  CR16  0  -0.247   4.3115   2.9593   1.6298
 887  C12   C  CR16  0  -0.293   5.0862   2.0870   0.8426
 887  C13   C  CR6   0  -0.062   4.4976   1.1436   0.0368
 887  O17   O  O2    0  -0.505  -1.0892   0.8024  -0.0041
 887  C18   C  CR6   0   0.432  -1.7264  -0.2325   0.5814
 887  C19   C  CR66  0  -0.007  -3.1128  -0.3346   0.3212
 887  C20   C  CR66  0   0.203  -3.8040  -1.4024   0.9338
 887  N21   N  N     0  -0.451  -3.2017  -2.3074   1.7381
 887  C22   C  CR16  0  -0.091  -1.9182  -2.1688   1.9516
 887  C23   C  CR16  0  -0.425  -1.1220  -1.1515   1.4044
 887  C26   C  CR16  0  -0.459  -3.8123   0.5750  -0.5092
 887  C27   C  CR6   0   0.344  -5.1542   0.4261  -0.7233
 887  C28   C  CR6   0   0.330  -5.8617  -0.6582  -0.1069
 887  C29   C  CR16  0  -0.452  -5.1933  -1.5398   0.6972
 887  O32   O  O2    0  -0.458  -5.9140   1.2266  -1.4829
 887  O33   O  O2    0  -0.454  -7.1678  -0.7043  -0.3897
 887  C34   C  CH3   0  -0.440  -7.9374  -1.7461   0.1808
 887  C38   C  CH3   0  -0.441  -5.2952   2.3334  -2.1095
 887  C42   C  C     0   0.490   5.3709   0.2974  -0.8383
 887  N43   N  NH1   0  -0.633   6.4068  -0.2832  -0.2095
 887  C44   C  CH1   0  -0.080   7.3885  -1.0466  -0.9072
 887  O45   O  O     0  -0.480   5.1620   0.1686  -2.0355
 887  C46   C  CH2   0  -0.515   7.9800  -2.2224  -0.2023
 887  C47   C  CH2   0  -0.482   7.0523  -2.4329  -1.3594
 887  H2    H  HCR6  0   0.276   0.3082   2.4652   1.4260
 887  H5    H  HCR6  0   0.264   2.9478  -0.6211  -1.4125
 887  H6    H  HCR6  0   0.285   0.5241  -0.7623  -1.3796
 887  H10   H  HCR6  0   0.265   2.3448   3.5358   2.2132
 887  H11   H  HCR6  0   0.268   4.8043   3.7024   2.2421
 887  H12   H  HCR6  0   0.272   6.1641   2.1888   0.8612
 887  H22   H  HCR6  0   0.262  -1.4492  -2.9003   2.6013
 887  H23   H  HCR6  0   0.288  -0.0689  -1.1116   1.6453
 887  H26   H  HCR6  0   0.289  -3.2715   1.3898  -0.9689
 887  H29   H  HCR6  0   0.285  -5.6989  -2.3660   1.1780
 887  H341  H  HCH3  0   0.233  -7.9259  -1.7058   1.2726
 887  H342  H  HCH3  0   0.265  -8.9567  -1.6021  -0.1673
 887  H343  H  HCH3  0   0.233  -7.5876  -2.7302  -0.1404
 887  H381  H  HCH3  0   0.232  -4.8542   3.0173  -1.3797
 887  H382  H  HCH3  0   0.232  -4.5201   2.0204  -2.8138
 887  H383  H  HCH3  0   0.264  -6.0768   2.8560  -2.6545
 887  H43   H  HNH1  0   0.409   6.5236  -0.1400   0.7810
 887  H44   H  HCH1  0   0.271   8.0487  -0.4678  -1.5451
 887  H461  H  HCH2  0   0.261   9.0368  -2.4090  -0.3384
 887  H462  H  HCH2  0   0.260   7.6077  -2.4519   0.7884
 887  H471  H  HCH2  0   0.256   6.0575  -2.8018  -1.1450
 887  H472  H  HCH2  0   0.257   7.4643  -2.7662  -2.3026

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
 887  C34  O33   single    1.415  0.020  1.415
 887  O33  C28   single    1.337  0.020  1.337
 887  O32  C27   single    1.340  0.020  1.340
 887  O32  C38   single    1.414  0.020  1.414
 887  C28  C27   aromatic  1.434  0.020  1.434
 887  C28  C29   aromatic  1.368  0.020  1.368
 887  C27  C26   aromatic  1.367  0.020  1.367
 887  C29  C20   aromatic  1.416  0.020  1.416
 887  C26  C19   aromatic  1.416  0.020  1.416
 887  C20  C19   aromatic  1.412  0.020  1.412
 887  C20  N21   aromatic  1.352  0.020  1.352
 887  C19  C18   aromatic  1.414  0.020  1.414
 887  N21  C22   aromatic  1.309  0.020  1.309
 887  C18  O17   single    1.349  0.020  1.349
 887  C18  C23   aromatic  1.374  0.020  1.374
 887  C22  C23   aromatic  1.403  0.020  1.403
 887  O17  C1    single    1.374  0.020  1.374
 887  C2   C1    aromatic  1.362  0.020  1.362
 887  C2   C3    aromatic  1.414  0.020  1.414
 887  C1   C6    aromatic  1.408  0.020  1.408
 887  C10  C3    aromatic  1.414  0.020  1.414
 887  C10  C11   aromatic  1.365  0.020  1.365
 887  C3   C4    aromatic  1.421  0.020  1.421
 887  C6   C5    aromatic  1.366  0.020  1.366
 887  C11  C12   aromatic  1.407  0.020  1.407
 887  C4   C5    aromatic  1.418  0.020  1.418
 887  C4   C13   aromatic  1.425  0.020  1.425
 887  C12  C13   aromatic  1.373  0.020  1.373
 887  C13  C42   single    1.498  0.020  1.498
 887  C42  O45   double    1.222  0.020  1.222
 887  C42  N43   single    1.344  0.020  1.344
 887  N43  C44   single    1.426  0.020  1.426
 887  C44  C46   single    1.493  0.020  1.493
 887  C44  C47   single    1.496  0.020  1.496
 887  C46  C47   single    1.498  0.020  1.498
 887  C2   H2    single    0.930  0.020  1.080
 887  C5   H5    single    0.930  0.020  1.080
 887  C6   H6    single    0.930  0.020  1.080
 887  C10  H10   single    0.930  0.020  1.080
 887  C11  H11   single    0.930  0.020  1.080
 887  C12  H12   single    0.930  0.020  1.080
 887  C22  H22   single    0.930  0.020  1.080
 887  C23  H23   single    0.930  0.020  1.080
 887  C26  H26   single    0.930  0.020  1.080
 887  C29  H29   single    0.930  0.020  1.080
 887  C34  H341  single    0.970  0.020  1.090
 887  C34  H342  single    0.970  0.020  1.090
 887  C34  H343  single    0.970  0.020  1.090
 887  C38  H381  single    0.970  0.020  1.090
 887  C38  H382  single    0.970  0.020  1.090
 887  C38  H383  single    0.970  0.020  1.090
 887  N43  H43   single    0.860  0.020  1.020
 887  C44  H44   single    0.970  0.020  1.090
 887  C46  H461  single    0.970  0.020  1.090
 887  C46  H462  single    0.970  0.020  1.090
 887  C47  H471  single    0.970  0.020  1.090
 887  C47  H472  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
 887  O17   C1   C6    119.35  3.000
 887  C6    C1   C2    121.20  3.000
 887  O17   C1   C2    119.40  3.000
 887  H2    C2   C3    119.62  3.000
 887  H2    C2   C1    120.52  3.000
 887  C3    C2   C1    119.86  3.000
 887  C10   C3   C4    119.83  3.000
 887  C4    C3   C2    119.85  3.000
 887  C10   C3   C2    120.32  3.000
 887  C13   C4   C5    123.52  3.000
 887  C13   C4   C3    118.40  3.000
 887  C5    C4   C3    118.07  3.000
 887  H5    C5   C6    118.56  3.000
 887  H5    C5   C4    120.23  3.000
 887  C6    C5   C4    121.21  3.000
 887  H6    C6   C5    120.24  3.000
 887  H6    C6   C1    119.96  3.000
 887  C5    C6   C1    119.80  3.000
 887  H10   C10  C11   120.56  3.000
 887  H10   C10  C3    118.91  3.000
 887  C11   C10  C3    120.53  3.000
 887  H11   C11  C12   119.45  3.000
 887  H11   C11  C10   120.52  3.000
 887  C12   C11  C10   120.02  3.000
 887  H12   C12  C13   120.09  3.000
 887  H12   C12  C11   118.68  3.000
 887  C13   C12  C11   121.21  3.000
 887  C42   C13  C12   118.75  3.000
 887  C42   C13  C4    121.17  3.000
 887  C12   C13  C4    120.01  3.000
 887  C18   O17  C1    119.41  3.000
 887  C23   C18  C19   119.55  3.000
 887  C23   C18  O17   124.43  3.000
 887  C19   C18  O17   116.01  3.000
 887  C26   C19  C20   119.89  3.000
 887  C20   C19  C18   117.05  3.000
 887  C26   C19  C18   123.06  3.000
 887  C29   C20  N21   118.12  3.000
 887  N21   C20  C19   123.11  3.000
 887  C29   C20  C19   118.77  3.000
 887  C22   N21  C20   117.58  3.000
 887  H22   C22  C23   118.50  3.000
 887  H22   C22  N21   116.76  3.000
 887  C23   C22  N21   124.74  3.000
 887  H23   C23  C22   119.52  3.000
 887  H23   C23  C18   122.50  3.000
 887  C22   C23  C18   117.97  3.000
 887  H26   C26  C27   120.45  3.000
 887  H26   C26  C19   119.11  3.000
 887  C27   C26  C19   120.44  3.000
 887  O32   C27  C28   114.57  3.000
 887  C28   C27  C26   119.96  3.000
 887  O32   C27  C26   125.48  3.000
 887  O33   C28  C29   125.42  3.000
 887  C29   C28  C27   119.94  3.000
 887  O33   C28  C27   114.65  3.000
 887  H29   C29  C28   121.69  3.000
 887  H29   C29  C20   117.30  3.000
 887  C28   C29  C20   121.01  3.000
 887  C38   O32  C27   118.07  3.000
 887  C34   O33  C28   118.11  3.000
 887  H343  C34  H342  108.99  3.000
 887  H343  C34  H341  108.88  3.000
 887  H342  C34  H341  108.97  3.000
 887  H343  C34  O33   111.74  3.000
 887  H342  C34  O33   106.46  3.000
 887  H341  C34  O33   111.71  3.000
 887  H383  C38  H382  108.94  3.000
 887  H383  C38  H381  108.91  3.000
 887  H382  C38  H381  108.86  3.000
 887  H383  C38  O32   106.49  3.000
 887  H382  C38  O32   111.81  3.000
 887  H381  C38  O32   111.74  3.000
 887  O45   C42  N43   123.00  3.000
 887  N43   C42  C13   114.84  3.000
 887  O45   C42  C13   122.15  3.000
 887  H43   N43  C44   118.50  3.000
 887  H43   N43  C42   119.21  3.000
 887  C44   N43  C42   122.22  3.000
 887  H44   C44  C47   116.94  3.000
 887  H44   C44  C46   117.16  3.000
 887  C47   C44  C46    60.14  3.000
 887  H44   C44  N43   114.89  3.000
 887  C47   C44  N43   119.28  3.000
 887  C46   C44  N43   117.60  3.000
 887  H462  C46  H461  114.48  3.000
 887  H462  C46  C47   117.64  3.000
 887  H461  C46  C47   118.92  3.000
 887  H462  C46  C44   117.55  3.000
 887  H461  C46  C44   117.62  3.000
 887  C47   C46  C44    60.04  3.000
 887  H472  C47  H471  114.69  3.000
 887  H472  C47  C46   118.74  3.000
 887  H471  C47  C46   117.65  3.000
 887  H472  C47  C44   117.60  3.000
 887  H471  C47  C44   117.54  3.000
 887  C46   C47  C44    59.82  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
 887  CONST_01  C10   C3   C2   C1    180.00   0.0  0
 887  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 887  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 887  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 887  CONST_05  C11   C10  C3   C2    180.00   0.0  0
 887  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 887  CONST_07  C13   C4   C3   C2    180.00   0.0  0
 887  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 887  CONST_09  C12   C11  C10  C3      0.00   0.0  0
 887  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 887  CONST_11  C12   C13  C4   C3      0.00   0.0  0
 887  CONST_12  C11   C10  C3   C4      0.00   0.0  0
 887  CONST_13  C11   C12  C13  C4      0.00   0.0  0
 887  CONST_14  C10   C3   C4   C5    180.00   0.0  0
 887  CONST_15  C12   C13  C4   C5    180.00   0.0  0
 887  CONST_16  C13   C4   C5   C6    180.00   0.0  0
 887  CONST_17  C13   C4   C3   C10     0.00   0.0  0
 887  CONST_18  C13   C12  C11  C10     0.00   0.0  0
 887  CONST_19  C27   C26  C19  C18   180.00   0.0  0
 887  CONST_20  C29   C20  C19  C18   180.00   0.0  0
 887  CONST_21  N21   C20  C19  C18     0.00   0.0  0
 887  CONST_22  N21   C22  C23  C18     0.00   0.0  0
 887  CONST_23  C28   C27  C26  C19     0.00   0.0  0
 887  CONST_24  C28   C29  C20  C19     0.00   0.0  0
 887  CONST_25  C22   N21  C20  C19     0.00   0.0  0
 887  CONST_26  C22   C23  C18  C19     0.00   0.0  0
 887  CONST_27  C27   C28  C29  C20     0.00   0.0  0
 887  CONST_28  C27   C26  C19  C20     0.00   0.0  0
 887  CONST_29  C23   C18  C19  C20     0.00   0.0  0
 887  CONST_30  C23   C22  N21  C20     0.00   0.0  0
 887  CONST_31  C28   C29  C20  N21   180.00   0.0  0
 887  CONST_32  C26   C19  C20  N21   180.00   0.0  0
 887  CONST_33  C29   C20  N21  C22   180.00   0.0  0
 887  CONST_34  C26   C19  C18  C23   180.00   0.0  0
 887  CONST_35  C29   C28  C27  C26     0.00   0.0  0
 887  CONST_36  C29   C20  C19  C26     0.00   0.0  0
 887  CONST_37  O17   C1   C2   C3    180.00   0.0  0
 887  CONST_38  C42   C13  C4   C3    180.00   0.0  0
 887  CONST_39  O17   C1   C6   C5    180.00   0.0  0
 887  CONST_40  C42   C13  C4   C5      0.00   0.0  0
 887  CONST_41  C42   C13  C12  C11   180.00   0.0  0
 887  CONST_42  C26   C19  C18  O17     0.00   0.0  0
 887  CONST_43  C20   C19  C18  O17   180.00   0.0  0
 887  CONST_44  C22   C23  C18  O17   180.00   0.0  0
 887  CONST_45  O32   C27  C26  C19   180.00   0.0  0
 887  CONST_46  O33   C28  C29  C20   180.00   0.0  0
 887  CONST_47  O33   C28  C27  C26   180.00   0.0  0
 887  CONST_48  O32   C27  C28  C29   180.00   0.0  0
 887  CONST_49  H5    C5   C6   C1    180.00   0.0  0
 887  CONST_50  H6    C6   C1   C2    180.00   0.0  0
 887  CONST_51  H10   C10  C3   C2      0.00   0.0  0
 887  CONST_52  H11   C11  C10  C3    180.00   0.0  0
 887  CONST_53  H2    C2   C3   C4    180.00   0.0  0
 887  CONST_54  H12   C12  C13  C4    180.00   0.0  0
 887  CONST_55  H26   C26  C19  C18     0.00   0.0  0
 887  CONST_56  H22   C22  C23  C18   180.00   0.0  0
 887  CONST_57  H29   C29  C20  C19   180.00   0.0  0
 887  CONST_58  H23   C23  C18  C19   180.00   0.0  0
 887  CONST_59  C44   N43  C42  C13   180.00   0.0  0
 887  CONST_60  O45   C42  N43  C44     0.00   0.0  0
 887  CONST_61  H43   N43  C42  C13     0.00   0.0  0
 887  Var_01    C19   C18  O17  C1   -170.25  30.0  1
 887  Var_02    C47   C46  C44  N43   109.65  30.0  1
 887  Var_03    H471  C47  C46  C44  -107.40  30.0  1
 887  Var_04    O45   C42  C13  C4     48.26  30.0  2
 887  Var_05    C46   C44  N43  C42  -145.73  30.0  3
 887  Var_06    H381  C38  O32  C27   -60.16  30.0  3
 887  Var_07    H341  C34  O33  C28    61.00  30.0  3

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
 887  chir_01  C44  N43  C46  C47  both

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
 887  plan-1  C1   0.020
 887  plan-1  C2   0.020
 887  plan-1  C3   0.020
 887  plan-1  C4   0.020
 887  plan-1  C5   0.020
 887  plan-1  C6   0.020
 887  plan-1  C10  0.020
 887  plan-1  C11  0.020
 887  plan-1  C12  0.020
 887  plan-1  C13  0.020
 887  plan-1  O17  0.020
 887  plan-1  C42  0.020
 887  plan-1  H2   0.020
 887  plan-1  H5   0.020
 887  plan-1  H6   0.020
 887  plan-1  H10  0.020
 887  plan-1  H11  0.020
 887  plan-1  H12  0.020
 887  plan-2  O17  0.020
 887  plan-2  C18  0.020
 887  plan-2  C19  0.020
 887  plan-2  C20  0.020
 887  plan-2  N21  0.020
 887  plan-2  C22  0.020
 887  plan-2  C23  0.020
 887  plan-2  C26  0.020
 887  plan-2  C27  0.020
 887  plan-2  C28  0.020
 887  plan-2  C29  0.020
 887  plan-2  O32  0.020
 887  plan-2  O33  0.020
 887  plan-2  H22  0.020
 887  plan-2  H23  0.020
 887  plan-2  H26  0.020
 887  plan-2  H29  0.020
 887  plan-3  C13  0.020
 887  plan-3  C42  0.020
 887  plan-3  N43  0.020
 887  plan-3  C44  0.020
 887  plan-3  O45  0.020
 887  plan-3  H43  0.020

