# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 15:16:53 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4
#
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
 745  745  6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide  ligand  40  22  .  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_745
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
 745  C1    C  CR6   0   0.263  -0.5106  -0.7712   0.4228
 745  C2    C  CR16  0  -0.383   0.3094   0.1434   1.0371
 745  C3    C  CR66  0   0.150   1.6863   0.2245   0.7331
 745  C4    C  CR66  0   0.126   2.2364  -0.6614  -0.2265
 745  C5    C  CR16  0  -0.267   1.3796  -1.5990  -0.8509
 745  C6    C  CR16  0  -0.328   0.0523  -1.6527  -0.5356
 745  C10   C  CR16  0  -0.280   2.5398   1.1666   1.3531
 745  C11   C  CR16  0  -0.267   3.8666   1.2299   1.0306
 745  C12   C  CR6   0   0.005   4.4223   0.3424   0.0771
 745  C13   C  CR16  0  -0.342   3.6107  -0.5828  -0.5323
 745  C17   C  C     0   0.328   5.8722   0.3949  -0.2626
 745  N18   N  N     0  -0.582   6.5930  -0.6250  -0.5353
 745  N19   N  NH2   0  -0.792   6.4234   1.6411  -0.2266
 745  C23   C  CH1   0  -0.352  -1.9506  -0.8068   0.7596
 745  C24   C  CH1   0  -0.347  -2.9978  -0.9601  -0.3307
 745  C25   C  CR6   0   0.268  -4.2168  -0.1174  -0.3234
 745  C26   C  CR16  0  -0.332  -4.9474   0.1294   0.8399
 745  C27   C  CR16  0  -0.203  -6.0767   0.9345   0.8126
 745  C28   C  CR16  0  -0.244  -6.5020   1.5090  -0.3790
 745  C29   C  CR16  0  -0.206  -5.7849   1.2690  -1.5429
 745  C30   C  CR16  0  -0.299  -4.6541   0.4641  -1.5129
 745  C7    C  CH2   0  -0.434  -2.7726  -2.0538   0.6640
 745  H2    H  HCR6  0   0.220  -0.1019   0.8247   1.7737
 745  H5    H  HCR6  0   0.232   1.7910  -2.2804  -1.5859
 745  H6    H  HCR6  0   0.223  -0.5743  -2.3847  -1.0300
 745  H10   H  HCR6  0   0.231   2.1295   1.8418   2.0944
 745  H11   H  HCR6  0   0.245   4.5018   1.9525   1.5257
 745  H13   H  HCR6  0   0.233   4.0155  -1.2550  -1.2803
 745  H18   H  H     0   0.314   6.0615  -1.4791  -0.4147
 745  H191  H  HNH2  0   0.366   7.3644   1.7201  -0.5785
 745  H192  H  HNH2  0   0.366   5.8359   2.4301  -0.4402
 745  H23   H  HCH1  0   0.245  -2.2281  -0.1268   1.5589
 745  H24   H  HCH1  0   0.246  -2.5957  -1.1420  -1.3227
 745  H26   H  HCR6  0   0.210  -4.6400  -0.3092   1.7823
 745  H27   H  HCR6  0   0.224  -6.6285   1.1109   1.7272
 745  H28   H  HCR6  0   0.225  -7.3840   2.1358  -0.3988
 745  H29   H  HCR6  0   0.225  -6.1047   1.7087  -2.4791
 745  H30   H  HCR6  0   0.215  -4.1032   0.2839  -2.4286
 745  H71   H  HCH2  0   0.250  -2.2993  -2.9633   0.3157
 745  H72   H  HCH2  0   0.251  -3.5227  -2.2126   1.4294

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
 745  C1   C2    aromatic  1.373  0.020  1.373
 745  C1   C6    aromatic  1.419  0.020  1.419
 745  C1   C23   single    1.479  0.020  1.479
 745  C2   C3    aromatic  1.412  0.020  1.412
 745  C2   H2    single    0.930  0.020  1.080
 745  C3   C4    aromatic  1.417  0.020  1.417
 745  C3   C10   aromatic  1.414  0.020  1.414
 745  C4   C5    aromatic  1.415  0.020  1.415
 745  C4   C13   aromatic  1.410  0.020  1.410
 745  C5   C6    aromatic  1.365  0.020  1.365
 745  C5   H5    single    0.930  0.020  1.080
 745  C6   H6    single    0.930  0.020  1.080
 745  C10  C11   aromatic  1.367  0.020  1.367
 745  C10  H10   single    0.930  0.020  1.080
 745  C11  C12   aromatic  1.416  0.020  1.416
 745  C11  H11   single    0.930  0.020  1.080
 745  C12  C13   aromatic  1.373  0.020  1.373
 745  C12  C17   single    1.490  0.020  1.490
 745  C13  H13   single    0.930  0.020  1.080
 745  C17  N18   double    1.278  0.020  1.278
 745  C17  N19   single    1.363  0.020  1.363
 745  N18  H18   single    0.890  0.020  1.040
 745  N19  H191  single    0.890  0.020  1.040
 745  N19  H192  single    0.890  0.020  1.040
 745  C23  C24   single    1.520  0.020  1.520
 745  C23  C7    single    1.497  0.020  1.497
 745  C23  H23   single    0.970  0.020  1.090
 745  C24  C25   single    1.482  0.020  1.482
 745  C24  C7    single    1.495  0.020  1.495
 745  C24  H24   single    0.970  0.020  1.090
 745  C25  C26   aromatic  1.396  0.020  1.396
 745  C25  C30   aromatic  1.394  0.020  1.394
 745  C26  C27   aromatic  1.387  0.020  1.387
 745  C26  H26   single    0.930  0.020  1.080
 745  C27  C28   aromatic  1.390  0.020  1.390
 745  C27  H27   single    0.930  0.020  1.080
 745  C28  C29   aromatic  1.388  0.020  1.388
 745  C28  H28   single    0.930  0.020  1.080
 745  C29  C30   aromatic  1.388  0.020  1.388
 745  C29  H29   single    0.930  0.020  1.080
 745  C30  H30   single    0.930  0.020  1.080
 745  C7   H71   single    0.970  0.020  1.090
 745  C7   H72   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
 745  C23   C1   C6    121.68  3.000
 745  C23   C1   C2    119.69  3.000
 745  C6    C1   C2    118.63  3.000
 745  H2    C2   C3    118.67  3.000
 745  H2    C2   C1    119.72  3.000
 745  C3    C2   C1    121.60  3.000
 745  C10   C3   C4    118.62  3.000
 745  C10   C3   C2    122.16  3.000
 745  C4    C3   C2    119.23  3.000
 745  C13   C4   C5    122.09  3.000
 745  C13   C4   C3    119.36  3.000
 745  C5    C4   C3    118.55  3.000
 745  H5    C5   C6    120.07  3.000
 745  H5    C5   C4    119.08  3.000
 745  C6    C5   C4    120.85  3.000
 745  H6    C6   C5    118.93  3.000
 745  H6    C6   C1    119.92  3.000
 745  C5    C6   C1    121.15  3.000
 745  H10   C10  C11   120.01  3.000
 745  H10   C10  C3    119.11  3.000
 745  C11   C10  C3    120.88  3.000
 745  H11   C11  C12   119.75  3.000
 745  H11   C11  C10   119.53  3.000
 745  C12   C11  C10   120.71  3.000
 745  C17   C12  C13   119.85  3.000
 745  C17   C12  C11   120.87  3.000
 745  C13   C12  C11   119.28  3.000
 745  H13   C13  C12   120.22  3.000
 745  H13   C13  C4    118.62  3.000
 745  C12   C13  C4    121.15  3.000
 745  N19   C17  N18   120.47  3.000
 745  N19   C17  C12   114.81  3.000
 745  N18   C17  C12   124.69  3.000
 745  H18   N18  C17   110.57  3.000
 745  H192  N19  H191  114.17  3.000
 745  H192  N19  C17   118.35  3.000
 745  H191  N19  C17   116.10  3.000
 745  H23   C23  C7    115.38  3.000
 745  H23   C23  C24   114.54  3.000
 745  C7    C23  C24    59.44  3.000
 745  H23   C23  C1    113.67  3.000
 745  C7    C23  C1    122.70  3.000
 745  C24   C23  C1    120.66  3.000
 745  H24   C24  C7    115.43  3.000
 745  H24   C24  C25   113.86  3.000
 745  C7    C24  C25   122.44  3.000
 745  H24   C24  C23   114.66  3.000
 745  C7    C24  C23    59.51  3.000
 745  C25   C24  C23   120.40  3.000
 745  C30   C25  C26   118.24  3.000
 745  C30   C25  C24   119.40  3.000
 745  C26   C25  C24   122.36  3.000
 745  H26   C26  C27   118.87  3.000
 745  H26   C26  C25   120.31  3.000
 745  C27   C26  C25   120.82  3.000
 745  H27   C27  C28   120.07  3.000
 745  H27   C27  C26   119.53  3.000
 745  C28   C27  C26   120.40  3.000
 745  H28   C28  C29   120.39  3.000
 745  H28   C28  C27   120.31  3.000
 745  C29   C28  C27   119.30  3.000
 745  H29   C29  C30   119.65  3.000
 745  H29   C29  C28   120.16  3.000
 745  C30   C29  C28   120.20  3.000
 745  H30   C30  C29   119.49  3.000
 745  H30   C30  C25   119.47  3.000
 745  C29   C30  C25   121.04  3.000
 745  H72   C7   H71   114.00  3.000
 745  H72   C7   C24   118.22  3.000
 745  H71   C7   C24   117.78  3.000
 745  H72   C7   C23   117.21  3.000
 745  H71   C7   C23   118.71  3.000
 745  C24   C7   C23    61.04  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
 745  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 745  CONST_02  C10   C3   C2   C1    180.00   0.0  0
 745  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 745  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 745  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 745  CONST_06  C13   C4   C3   C2    180.00   0.0  0
 745  CONST_07  C11   C10  C3   C2    180.00   0.0  0
 745  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 745  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 745  CONST_10  C12   C13  C4   C3      0.00   0.0  0
 745  CONST_11  C12   C11  C10  C3      0.00   0.0  0
 745  CONST_12  C11   C10  C3   C4      0.00   0.0  0
 745  CONST_13  C11   C12  C13  C4      0.00   0.0  0
 745  CONST_14  C10   C3   C4   C5    180.00   0.0  0
 745  CONST_15  C12   C13  C4   C5    180.00   0.0  0
 745  CONST_16  C13   C4   C5   C6    180.00   0.0  0
 745  CONST_17  C13   C4   C3   C10     0.00   0.0  0
 745  CONST_18  C13   C12  C11  C10     0.00   0.0  0
 745  CONST_19  C28   C27  C26  C25     0.00   0.0  0
 745  CONST_20  C28   C29  C30  C25     0.00   0.0  0
 745  CONST_21  C29   C30  C25  C26     0.00   0.0  0
 745  CONST_22  C29   C28  C27  C26     0.00   0.0  0
 745  CONST_23  C30   C25  C26  C27     0.00   0.0  0
 745  CONST_24  C30   C29  C28  C27     0.00   0.0  0
 745  CONST_25  C23   C1   C2   C3    180.00   0.0  0
 745  CONST_26  C23   C1   C6   C5    180.00   0.0  0
 745  CONST_27  C27   C26  C25  C24   180.00   0.0  0
 745  CONST_28  C29   C30  C25  C24   180.00   0.0  0
 745  CONST_29  C17   C12  C13  C4    180.00   0.0  0
 745  CONST_30  C17   C12  C11  C10   180.00   0.0  0
 745  CONST_31  H5    C5   C6   C1    180.00   0.0  0
 745  CONST_32  H6    C6   C1   C2    180.00   0.0  0
 745  CONST_33  H10   C10  C3   C2      0.00   0.0  0
 745  CONST_34  H13   C13  C4   C3    180.00   0.0  0
 745  CONST_35  H11   C11  C10  C3    180.00   0.0  0
 745  CONST_36  H2    C2   C3   C4    180.00   0.0  0
 745  CONST_37  H26   C26  C25  C24     0.00   0.0  0
 745  CONST_38  H30   C30  C25  C24     0.00   0.0  0
 745  CONST_39  H27   C27  C26  C25   180.00   0.0  0
 745  CONST_40  H29   C29  C30  C25   180.00   0.0  0
 745  CONST_41  H28   C28  C27  C26   180.00   0.0  0
 745  CONST_42  H18   N18  C17  C12     0.00   0.0  0
 745  CONST_43  H191  N19  C17  C12   180.00   0.0  0
 745  Var_01    C25   C24  C23  C1   -135.60  30.0  1
 745  Var_02    C24   C23  C1   C2    137.05  30.0  2
 745  Var_03    C26   C25  C24  C23   -43.78  30.0  2
 745  Var_04    N18   C17  C12  C11   144.26  30.0  2

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
 745  chir_01  C23  C1   C24  C7  both
 745  chir_02  C24  C23  C25  C7  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
 745  plan-1  C24   0.020
 745  plan-1  C25   0.020
 745  plan-1  C26   0.020
 745  plan-1  C27   0.020
 745  plan-1  C28   0.020
 745  plan-1  C29   0.020
 745  plan-1  C30   0.020
 745  plan-1  H26   0.020
 745  plan-1  H27   0.020
 745  plan-1  H28   0.020
 745  plan-1  H29   0.020
 745  plan-1  H30   0.020
 745  plan-2  C1    0.020
 745  plan-2  C2    0.020
 745  plan-2  C3    0.020
 745  plan-2  C4    0.020
 745  plan-2  C5    0.020
 745  plan-2  C6    0.020
 745  plan-2  C10   0.020
 745  plan-2  C11   0.020
 745  plan-2  C12   0.020
 745  plan-2  C13   0.020
 745  plan-2  C17   0.020
 745  plan-2  C23   0.020
 745  plan-2  H2    0.020
 745  plan-2  H5    0.020
 745  plan-2  H6    0.020
 745  plan-2  H10   0.020
 745  plan-2  H11   0.020
 745  plan-2  H13   0.020
 745  plan-3  C12   0.020
 745  plan-3  C17   0.020
 745  plan-3  N18   0.020
 745  plan-3  N19   0.020
 745  plan-3  H18   0.020
 745  plan-3  H191  0.020
 745  plan-3  H192  0.020

