# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:28:27 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
#
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
 3NC  3NC  cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide  ligand  40  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3NC
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
 3NC  C1    C   CH1   0  -0.418  -3.1228  -0.0029  -1.1805
 3NC  C2    C   CH2   0  -0.449  -3.5500   1.1277  -0.2295
 3NC  C3    C   CH2   0  -0.428  -3.9060   0.6169   1.1609
 3NC  C4    C   CH1   0  -0.074  -5.0132  -0.4285   1.1043
 3NC  C5    C   CH2   0  -0.447  -4.6051  -1.5743   0.1779
 3NC  C6    C   CH2   0  -0.429  -4.1992  -1.0867  -1.2114
 3NC  C7    C   CR66  0  -0.185   3.3377   0.0929   0.0058
 3NC  C8    C   CR66  0   0.277   2.6167  -1.0746  -0.2924
 3NC  C9    C   CR16  0  -0.452   3.3024  -2.3323  -0.2955
 3NC  C10   C   CR16  0   0.042   4.6167  -2.3565  -0.0088
 3NC  N11   N   NR16  0  -0.681   5.3054  -1.2139   0.2828
 3NC  C12   C   CR6   0   0.539   4.7653   0.0438   0.3153
 3NC  C13   C   CR16  0  -0.225   2.6813   1.3249   0.0035
 3NC  C14   C   CR6   0  -0.148   1.3429   1.3892  -0.2829
 3NC  C15   C   CR6   0   0.478   0.5904   0.2294  -0.5864
 3NC  C16   C   CR16  0  -0.409   1.2504  -0.9883  -0.5876
 3NC  CL18  CL  CL    0  -0.105   0.5571   2.9355  -0.2564
 3NC  N19   N   NH1   0  -0.755  -0.7556   0.3782  -0.8825
 3NC  C20   C   C     0   0.577  -1.7493  -0.5644  -0.8428
 3NC  O21   O   O     0  -0.443  -1.5388  -1.7310  -0.5831
 3NC  N22   N   NH2   0  -0.793  -5.3708  -0.8484   2.4528
 3NC  H1    H   HCH1  0   0.292  -3.0306   0.4253  -2.1862
 3NC  H2    H   HCH2  0   0.233  -2.7922   1.9112  -0.1558
 3NC  H2A   H   HCH2  0   0.244  -4.4258   1.6122  -0.6700
 3NC  H3    H   HCH2  0   0.214  -3.0195   0.1836   1.6417
 3NC  H3A   H   HCH2  0   0.238  -4.2212   1.4534   1.7894
 3NC  H4    H   HCH1  0   0.209  -5.9010   0.0540   0.6758
 3NC  H5    H   HCH2  0   0.218  -3.7800  -2.1232   0.6412
 3NC  H5A   H   HCH2  0   0.227  -5.4348  -2.2815   0.0846
 3NC  H6    H   HCH2  0   0.232  -5.0759  -0.6576  -1.7069
 3NC  H6A   H   HCH2  0   0.239  -3.8818  -1.9259  -1.8326
 3NC  H9    H   HCR6  0   0.272   2.7774  -3.2475  -0.5259
 3NC  H10   H   HCR6  0   0.310   5.1992  -3.2654   0.0088
 3NC  HN11  H   HNR6  0   0.423   6.2920  -1.2894   0.4872
 3NC  H13   H   HCR6  0   0.287   3.2284   2.2290   0.2333
 3NC  H16   H   HCR6  0   0.288   0.7162  -1.8937  -0.8258
 3NC  HN19  H   HNH1  0   0.409  -1.0468   1.3150  -1.1169
 3NC  HN22  H   HNH2  0   0.341  -6.1149  -1.5349   2.4033
 3NC  HN2A  H   HNH2  0   0.332  -4.5843  -1.3350   2.8697
 3NC  O17   O   O     0  -0.477   5.4487   1.0231   0.5840

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
 3NC  C20  C1    single    1.522  0.020  1.522
 3NC  C2   C1    single    1.538  0.020  1.538
 3NC  C1   C6    single    1.528  0.020  1.528
 3NC  C1   H1    single    0.970  0.020  1.090
 3NC  C2   C3    single    1.523  0.020  1.523
 3NC  C2   H2    single    0.970  0.020  1.090
 3NC  C2   H2A   single    0.970  0.020  1.090
 3NC  C3   C4    single    1.524  0.020  1.524
 3NC  C3   H3    single    0.970  0.020  1.090
 3NC  C3   H3A   single    0.970  0.020  1.090
 3NC  N22  C4    single    1.457  0.020  1.457
 3NC  C4   C5    single    1.529  0.020  1.529
 3NC  C4   H4    single    0.970  0.020  1.090
 3NC  C6   C5    single    1.527  0.020  1.527
 3NC  C5   H5    single    0.970  0.020  1.090
 3NC  C5   H5A   single    0.970  0.020  1.090
 3NC  C6   H6    single    0.970  0.020  1.090
 3NC  C6   H6A   single    0.970  0.020  1.090
 3NC  C12  C7    single    1.462  0.020  1.462
 3NC  C8   C7    aromatic  1.404  0.020  1.404
 3NC  C7   C13   aromatic  1.396  0.020  1.396
 3NC  C9   C8    single    1.432  0.020  1.432
 3NC  C8   C16   aromatic  1.400  0.020  1.400
 3NC  C10  C9    double    1.345  0.020  1.345
 3NC  C9   H9    single    0.930  0.020  1.080
 3NC  C10  N11   single    1.366  0.020  1.366
 3NC  C10  H10   single    0.930  0.020  1.080
 3NC  N11  C12   single    1.369  0.020  1.369
 3NC  N11  HN11  single    0.860  0.020  1.020
 3NC  O17  C12   double    1.224  0.020  1.224
 3NC  C13  C14   aromatic  1.370  0.020  1.370
 3NC  C13  H13   single    0.930  0.020  1.080
 3NC  C15  C14   aromatic  1.415  0.020  1.415
 3NC  C14  CL18  single    1.735  0.020  1.735
 3NC  C16  C15   aromatic  1.385  0.020  1.385
 3NC  C15  N19   single    1.386  0.020  1.386
 3NC  C16  H16   single    0.930  0.020  1.080
 3NC  C20  N19   single    1.370  0.020  1.370
 3NC  N19  HN19  single    0.860  0.020  1.020
 3NC  O21  C20   double    1.214  0.020  1.214
 3NC  N22  HN22  single    0.890  0.020  1.040
 3NC  N22  HN2A  single    0.890  0.020  1.040

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
 3NC  H1    C1   C20   105.76  3.000
 3NC  H1    C1   C6    108.52  3.000
 3NC  C20   C1   C6    112.25  3.000
 3NC  H1    C1   C2    107.65  3.000
 3NC  C6    C1   C2    109.78  3.000
 3NC  C20   C1   C2    112.63  3.000
 3NC  H2A   C2   H2    105.37  3.000
 3NC  H2A   C2   C3    109.20  3.000
 3NC  H2    C2   C3    109.94  3.000
 3NC  H2A   C2   C1    107.41  3.000
 3NC  H2    C2   C1    112.10  3.000
 3NC  C3    C2   C1    112.50  3.000
 3NC  H3A   C3   H3    106.45  3.000
 3NC  H3A   C3   C4    109.69  3.000
 3NC  H3    C3   C4    109.41  3.000
 3NC  H3A   C3   C2    109.61  3.000
 3NC  H3    C3   C2    110.08  3.000
 3NC  C4    C3   C2    111.47  3.000
 3NC  H4    C4   N22   106.83  3.000
 3NC  H4    C4   C5    107.99  3.000
 3NC  N22   C4   C5    114.23  3.000
 3NC  H4    C4   C3    107.49  3.000
 3NC  C5    C4   C3    110.04  3.000
 3NC  N22   C4   C3    109.98  3.000
 3NC  H5A   C5   H5    106.49  3.000
 3NC  H5A   C5   C6    109.29  3.000
 3NC  H5    C5   C6    110.18  3.000
 3NC  H5A   C5   C4    109.48  3.000
 3NC  H5    C5   C4    108.71  3.000
 3NC  C6    C5   C4    112.51  3.000
 3NC  H6A   C6   H6    106.06  3.000
 3NC  H6A   C6   C5    110.46  3.000
 3NC  H6    C6   C5    108.91  3.000
 3NC  H6A   C6   C1    110.62  3.000
 3NC  H6    C6   C1    107.18  3.000
 3NC  C5    C6   C1    113.29  3.000
 3NC  C13   C7   C12   119.29  3.000
 3NC  C13   C7   C8    119.47  3.000
 3NC  C12   C7   C8    121.24  3.000
 3NC  C16   C8   C9    121.38  3.000
 3NC  C16   C8   C7    119.63  3.000
 3NC  C9    C8   C7    118.99  3.000
 3NC  H9    C9   C10   120.33  3.000
 3NC  H9    C9   C8    120.79  3.000
 3NC  C10   C9   C8    118.88  3.000
 3NC  H10   C10  N11   115.39  3.000
 3NC  H10   C10  C9    123.07  3.000
 3NC  N11   C10  C9    121.54  3.000
 3NC  HN11  N11  C12   116.68  3.000
 3NC  HN11  N11  C10   118.24  3.000
 3NC  C12   N11  C10   125.08  3.000
 3NC  O17   C12  N11   121.32  3.000
 3NC  O17   C12  C7    124.40  3.000
 3NC  N11   C12  C7    114.28  3.000
 3NC  H13   C13  C14   119.95  3.000
 3NC  H13   C13  C7    119.97  3.000
 3NC  C14   C13  C7    120.07  3.000
 3NC  CL18  C14  C15   119.53  3.000
 3NC  CL18  C14  C13   118.76  3.000
 3NC  C15   C14  C13   121.71  3.000
 3NC  N19   C15  C16   123.84  3.000
 3NC  N19   C15  C14   118.30  3.000
 3NC  C16   C15  C14   117.86  3.000
 3NC  H16   C16  C15   120.17  3.000
 3NC  H16   C16  C8    118.57  3.000
 3NC  C15   C16  C8    121.26  3.000
 3NC  HN19  N19  C20   115.87  3.000
 3NC  HN19  N19  C15   115.44  3.000
 3NC  C20   N19  C15   128.62  3.000
 3NC  O21   C20  N19   122.80  3.000
 3NC  O21   C20  C1    123.97  3.000
 3NC  N19   C20  C1    113.22  3.000
 3NC  HN2A  N22  HN22  105.33  3.000
 3NC  HN2A  N22  C4    109.16  3.000
 3NC  HN22  N22  C4    109.28  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
 3NC  CONST_01  C15   C16  C8   C7     0.00   0.0  0
 3NC  CONST_02  C15   C14  C13  C7     0.00   0.0  0
 3NC  CONST_03  C14   C13  C7   C8     0.00   0.0  0
 3NC  CONST_04  C14   C15  C16  C8     0.00   0.0  0
 3NC  CONST_05  C16   C8   C7   C13    0.00   0.0  0
 3NC  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 3NC  CONST_07  C10   N11  C12  C7     0.00   0.0  0
 3NC  CONST_08  CL18  C14  C13  C7   180.00   0.0  0
 3NC  CONST_09  N19   C15  C16  C8   180.00   0.0  0
 3NC  CONST_10  N19   C15  C14  C13  180.00   0.0  0
 3NC  CONST_11  CL18  C14  C15  C16  180.00   0.0  0
 3NC  CONST_12  O17   C12  N11  C10  180.00   0.0  0
 3NC  CONST_13  H16   C16  C8   C7   180.00   0.0  0
 3NC  CONST_14  H13   C13  C7   C8   180.00   0.0  0
 3NC  CONST_15  HN11  N11  C12  C7   180.00   0.0  0
 3NC  CONST_16  C15   N19  C20  C1   180.00   0.0  0
 3NC  CONST_20  O21   C20  N19  C15    0.00   0.0  0
 3NC  Var_01    C4    C3   C2   C1   -57.21  30.0  1
 3NC  Var_02    C4    C5   C6   C1    53.30  30.0  1

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
 3NC  chir_01  C1  C20  C2  C6  positiv
 3NC  chir_02  C4  N22  C3  C5  negativ

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
 3NC  plan-1  C7    0.020
 3NC  plan-1  C8    0.020
 3NC  plan-1  C9    0.020
 3NC  plan-1  C10   0.020
 3NC  plan-1  N11   0.020
 3NC  plan-1  C12   0.020
 3NC  plan-1  C13   0.020
 3NC  plan-1  C14   0.020
 3NC  plan-1  C15   0.020
 3NC  plan-1  C16   0.020
 3NC  plan-1  CL18  0.020
 3NC  plan-1  N19   0.020
 3NC  plan-1  H9    0.020
 3NC  plan-1  H10   0.020
 3NC  plan-1  HN11  0.020
 3NC  plan-1  H13   0.020
 3NC  plan-1  H16   0.020
 3NC  plan-1  O17   0.020
 3NC  plan-2  C1    0.020
 3NC  plan-2  C15   0.020
 3NC  plan-2  N19   0.020
 3NC  plan-2  C20   0.020
 3NC  plan-2  O21   0.020
 3NC  plan-2  HN19  0.020

