# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 01:24:50 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c4ccccc24
#
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
 SNX  SNX  2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide  ligand  51  28  .  2021-08-23  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SNX
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
 SNX  O23   O  O     0  -0.500  -4.7602   1.6666   0.0661
 SNX  C21   C  C     0   0.517  -3.8442   2.0933   0.7685
 SNX  N22   N  NH2   0  -0.805  -4.0506   3.0491   1.6861
 SNX  C18   C  CR6   0  -0.136  -2.4490   1.5878   0.6353
 SNX  C17   C  CR16  0  -0.284  -1.3741   2.4075   0.9677
 SNX  C16   C  CR16  0  -0.310  -0.0597   1.9928   0.8576
 SNX  C19   C  CR6   0   0.397  -2.1962   0.2829   0.1292
 SNX  N24   N  NH1   0  -0.700  -3.2038  -0.5590  -0.2025
 SNX  C25   C  CH2   0  -0.316  -2.9930  -1.8440  -0.8211
 SNX  C26   C  CH2   0  -0.162  -4.3036  -2.5870  -0.9456
 SNX  O27   O  O2    0  -0.486  -5.1788  -1.8391  -1.7513
 SNX  C28   C  CH3   0  -0.393  -6.4662  -2.3975  -1.8210
 SNX  C20   C  CR16  0  -0.411  -0.8556  -0.1244   0.0079
 SNX  C15   C  CR6   0   0.318   0.1800   0.7140   0.3740
 SNX  N7    N  NR5   0  -0.696   1.5114   0.2527   0.2400
 SNX  C1    C  CR56  0   0.315   2.0341  -0.8706   0.8699
 SNX  C6    C  CR16  0  -0.293   1.4265  -1.7549   1.7525
 SNX  C5    C  CR16  0  -0.279   2.2016  -2.7911   2.2448
 SNX  C4    C  CR16  0  -0.258   3.5431  -2.9354   1.8703
 SNX  C3    C  CR16  0  -0.375   4.1429  -2.0442   0.9982
 SNX  C8    C  CR5   0   0.382   2.4799   0.8298  -0.5188
 SNX  C13   C  CH2   0  -0.515   2.3099   2.0333  -1.3718
 SNX  C12   C  CH2   0  -0.462   3.3901   2.0284  -2.4513
 SNX  C11   C  CH2   0  -0.571   4.7803   1.7727  -1.8759
 SNX  C10   C  C     0   0.314   4.8678   0.4950  -1.0669
 SNX  O14   O  O     0  -0.436   5.9098  -0.1334  -0.9595
 SNX  C9    C  CR5   0  -0.175   3.6476   0.1063  -0.3994
 SNX  C2    C  CR56  0   0.115   3.3819  -0.9914   0.4878
 SNX  HN22  H  HNH2  0   0.407  -4.9760   3.4282   1.8057
 SNX  HN2A  H  HNH2  0   0.413  -3.3620   3.3017   2.3725
 SNX  H17   H  HCR6  0   0.265  -1.5569   3.4164   1.3136
 SNX  H16   H  HCR6  0   0.270   0.7530   2.6467   1.1422
 SNX  HN24  H  HNH1  0   0.398  -4.0989  -0.1173  -0.3579
 SNX  H25   H  HCH2  0   0.234  -2.5208  -1.7519  -1.8085
 SNX  H25A  H  HCH2  0   0.241  -2.3269  -2.4563  -0.2076
 SNX  H26   H  HCH2  0   0.221  -4.1096  -3.5771  -1.3791
 SNX  H26A  H  HCH2  0   0.209  -4.7337  -2.7486   0.0528
 SNX  H28   H  HCH3  0   0.205  -6.4543  -3.4032  -2.2576
 SNX  H28A  H  HCH3  0   0.206  -6.9380  -2.4653  -0.8336
 SNX  H28B  H  HCH3  0   0.235  -7.0781  -1.7551  -2.4529
 SNX  H20   H  HCR6  0   0.292  -0.6153  -1.0958  -0.4012
 SNX  H6    H  HCR6  0   0.269   0.3919  -1.6453   2.0489
 SNX  H5    H  HCR6  0   0.256   1.7601  -3.4999   2.9330
 SNX  H4    H  HCR6  0   0.253   4.1197  -3.7568   2.2752
 SNX  H3    H  HCR6  0   0.248   5.1805  -2.1596   0.7177
 SNX  H13   H  HCH2  0   0.278   1.3156   2.0571  -1.8225
 SNX  H13A  H  HCH2  0   0.272   2.3924   2.9353  -0.7561
 SNX  H12   H  HCH2  0   0.244   3.1562   1.2557  -3.1878
 SNX  H12A  H  HCH2  0   0.255   3.3804   2.9814  -2.9806
 SNX  H11   H  HCH2  0   0.266   5.5291   1.7441  -2.6692
 SNX  H11A  H  HCH2  0   0.266   5.0629   2.5963  -1.2093

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
 SNX  O23  C21   double    1.231  0.020  1.231
 SNX  C21  N22   single    1.341  0.020  1.341
 SNX  C21  C18   single    1.490  0.020  1.490
 SNX  C18  C17   aromatic  1.392  0.020  1.392
 SNX  C18  C19   aromatic  1.422  0.020  1.422
 SNX  C17  C16   aromatic  1.383  0.020  1.383
 SNX  C16  C15   aromatic  1.388  0.020  1.388
 SNX  C19  N24   single    1.354  0.020  1.354
 SNX  C19  C20   aromatic  1.406  0.020  1.406
 SNX  N24  C25   single    1.442  0.020  1.442
 SNX  C25  C26   single    1.512  0.020  1.512
 SNX  C26  O27   single    1.405  0.020  1.405
 SNX  O27  C28   single    1.405  0.020  1.405
 SNX  C20  C15   aromatic  1.382  0.020  1.382
 SNX  C15  N7    single    1.415  0.020  1.415
 SNX  N7   C1    aromatic  1.390  0.020  1.390
 SNX  N7   C8    aromatic  1.359  0.020  1.359
 SNX  C1   C6    aromatic  1.389  0.020  1.389
 SNX  C1   C2    aromatic  1.406  0.020  1.406
 SNX  C6   C5    aromatic  1.384  0.020  1.384
 SNX  C5   C4    aromatic  1.400  0.020  1.400
 SNX  C4   C3    aromatic  1.384  0.020  1.384
 SNX  C3   C2    aromatic  1.396  0.020  1.396
 SNX  C8   C13   single    1.485  0.020  1.485
 SNX  C8   C9    aromatic  1.379  0.020  1.379
 SNX  C13  C12   single    1.527  0.020  1.527
 SNX  C12  C11   single    1.526  0.020  1.526
 SNX  C11  C10   single    1.515  0.020  1.515
 SNX  C10  O14   double    1.222  0.020  1.222
 SNX  C10  C9    single    1.444  0.020  1.444
 SNX  C9   C2    aromatic  1.436  0.020  1.436
 SNX  N22  HN22  single    0.860  0.020  1.020
 SNX  N22  HN2A  single    0.860  0.020  1.020
 SNX  C17  H17   single    0.930  0.020  1.080
 SNX  C16  H16   single    0.930  0.020  1.080
 SNX  N24  HN24  single    0.890  0.020  1.040
 SNX  C25  H25   single    0.970  0.020  1.090
 SNX  C25  H25A  single    0.970  0.020  1.090
 SNX  C26  H26   single    0.970  0.020  1.090
 SNX  C26  H26A  single    0.970  0.020  1.090
 SNX  C28  H28   single    0.970  0.020  1.090
 SNX  C28  H28A  single    0.970  0.020  1.090
 SNX  C28  H28B  single    0.970  0.020  1.090
 SNX  C20  H20   single    0.930  0.020  1.080
 SNX  C6   H6    single    0.930  0.020  1.080
 SNX  C5   H5    single    0.930  0.020  1.080
 SNX  C4   H4    single    0.930  0.020  1.080
 SNX  C3   H3    single    0.930  0.020  1.080
 SNX  C13  H13   single    0.970  0.020  1.090
 SNX  C13  H13A  single    0.970  0.020  1.090
 SNX  C12  H12   single    0.970  0.020  1.090
 SNX  C12  H12A  single    0.970  0.020  1.090
 SNX  C11  H11   single    0.970  0.020  1.090
 SNX  C11  H11A  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
 SNX  C18   C21  N22   116.56  3.000
 SNX  C18   C21  O23   121.90  3.000
 SNX  N22   C21  O23   121.54  3.000
 SNX  HN2A  N22  HN22  117.01  3.000
 SNX  HN2A  N22  C21   122.77  3.000
 SNX  HN22  N22  C21   119.40  3.000
 SNX  C19   C18  C17   119.21  3.000
 SNX  C19   C18  C21   120.63  3.000
 SNX  C17   C18  C21   120.13  3.000
 SNX  H17   C17  C16   117.75  3.000
 SNX  H17   C17  C18   119.66  3.000
 SNX  C16   C17  C18   122.58  3.000
 SNX  H16   C16  C15   121.27  3.000
 SNX  H16   C16  C17   120.81  3.000
 SNX  C15   C16  C17   117.92  3.000
 SNX  C20   C19  N24   120.54  3.000
 SNX  C20   C19  C18   117.76  3.000
 SNX  N24   C19  C18   121.69  3.000
 SNX  HN24  N24  C25   116.96  3.000
 SNX  HN24  N24  C19   115.16  3.000
 SNX  C25   N24  C19   123.39  3.000
 SNX  H25A  C25  H25   106.83  3.000
 SNX  H25A  C25  C26   107.40  3.000
 SNX  H25   C25  C26   109.87  3.000
 SNX  H25A  C25  N24   110.34  3.000
 SNX  H25   C25  N24   111.96  3.000
 SNX  C26   C25  N24   110.28  3.000
 SNX  H26A  C26  H26   107.17  3.000
 SNX  H26A  C26  O27   110.82  3.000
 SNX  H26   C26  O27   111.32  3.000
 SNX  H26A  C26  C25   109.68  3.000
 SNX  H26   C26  C25   108.81  3.000
 SNX  O27   C26  C25   109.00  3.000
 SNX  C28   O27  C26   112.81  3.000
 SNX  H28B  C28  H28A  108.50  3.000
 SNX  H28B  C28  H28   108.43  3.000
 SNX  H28A  C28  H28   107.85  3.000
 SNX  H28B  C28  O27   108.01  3.000
 SNX  H28A  C28  O27   111.97  3.000
 SNX  H28   C28  O27   111.98  3.000
 SNX  H20   C20  C15   118.61  3.000
 SNX  H20   C20  C19   120.32  3.000
 SNX  C15   C20  C19   121.06  3.000
 SNX  N7    C15  C20   118.83  3.000
 SNX  N7    C15  C16   119.72  3.000
 SNX  C20   C15  C16   121.46  3.000
 SNX  C8    N7   C1    109.16  3.000
 SNX  C8    N7   C15   125.79  3.000
 SNX  C1    N7   C15   125.05  3.000
 SNX  C2    C1   C6    122.49  3.000
 SNX  C2    C1   N7    107.86  3.000
 SNX  C6    C1   N7    129.63  3.000
 SNX  H6    C6   C5    120.91  3.000
 SNX  H6    C6   C1    121.86  3.000
 SNX  C5    C6   C1    117.22  3.000
 SNX  H5    C5   C4    119.57  3.000
 SNX  H5    C5   C6    119.21  3.000
 SNX  C4    C5   C6    121.22  3.000
 SNX  H4    C4   C3    119.58  3.000
 SNX  H4    C4   C5    119.25  3.000
 SNX  C3    C4   C5    121.17  3.000
 SNX  H3    C3   C2    120.60  3.000
 SNX  H3    C3   C4    120.72  3.000
 SNX  C2    C3   C4    118.68  3.000
 SNX  C9    C8   C13   124.89  3.000
 SNX  C9    C8   N7    109.42  3.000
 SNX  C13   C8   N7    125.68  3.000
 SNX  H13A  C13  H13   106.42  3.000
 SNX  H13A  C13  C12   110.29  3.000
 SNX  H13   C13  C12   110.63  3.000
 SNX  H13A  C13  C8    109.63  3.000
 SNX  H13   C13  C8    111.04  3.000
 SNX  C12   C13  C8    108.81  3.000
 SNX  H12A  C12  H12   106.80  3.000
 SNX  H12A  C12  C11   109.73  3.000
 SNX  H12   C12  C11   109.31  3.000
 SNX  H12A  C12  C13   109.52  3.000
 SNX  H12   C12  C13   109.11  3.000
 SNX  C11   C12  C13   112.23  3.000
 SNX  H11A  C11  H11   106.55  3.000
 SNX  H11A  C11  C10   107.09  3.000
 SNX  H11   C11  C10   109.05  3.000
 SNX  H11A  C11  C12   109.76  3.000
 SNX  H11   C11  C12   110.82  3.000
 SNX  C10   C11  C12   113.28  3.000
 SNX  C9    C10  O14   122.80  3.000
 SNX  C9    C10  C11   115.15  3.000
 SNX  O14   C10  C11   122.02  3.000
 SNX  C2    C9   C10   130.36  3.000
 SNX  C2    C9   C8    107.33  3.000
 SNX  C10   C9   C8    122.30  3.000
 SNX  C9    C2   C3    134.55  3.000
 SNX  C9    C2   C1    106.23  3.000
 SNX  C3    C2   C1    119.21  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
 SNX  CONST_01  C15   C16  C17  C18     0.00   0.0  0
 SNX  CONST_02  C15   C20  C19  C18     0.00   0.0  0
 SNX  CONST_03  C20   C19  C18  C17     0.00   0.0  0
 SNX  CONST_04  C20   C15  C16  C17     0.00   0.0  0
 SNX  CONST_05  N7    C15  C16  C17   180.00   0.0  0
 SNX  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 SNX  CONST_07  C19   C20  C15  C16     0.00   0.0  0
 SNX  CONST_10  N7    C15  C20  C19   180.00   0.0  0
 SNX  CONST_13  C6    C1   N7   C15     0.00   0.0  0
 SNX  CONST_14  C2    C1   N7   C15   180.00   0.0  0
 SNX  CONST_15  C9    C8   N7   C15   180.00   0.0  0
 SNX  CONST_16  C5    C6   C1   N7    180.00   0.0  0
 SNX  CONST_17  C3    C2   C1   N7    180.00   0.0  0
 SNX  CONST_18  C9    C2   C1   N7      0.00   0.0  0
 SNX  CONST_19  C2    C9   C8   N7      0.00   0.0  0
 SNX  CONST_20  C9    C8   N7   C1      0.00   0.0  0
 SNX  CONST_21  C4    C5   C6   C1      0.00   0.0  0
 SNX  CONST_22  C4    C3   C2   C1      0.00   0.0  0
 SNX  CONST_23  C8    C9   C2   C1      0.00   0.0  0
 SNX  CONST_24  C8    N7   C1   C6    180.00   0.0  0
 SNX  CONST_25  C3    C2   C1   C6      0.00   0.0  0
 SNX  CONST_26  C9    C2   C1   C6    180.00   0.0  0
 SNX  CONST_27  C3    C4   C5   C6      0.00   0.0  0
 SNX  CONST_28  C2    C1   C6   C5      0.00   0.0  0
 SNX  CONST_29  C2    C3   C4   C5      0.00   0.0  0
 SNX  CONST_30  C9    C2   C3   C4    180.00   0.0  0
 SNX  CONST_31  C8    C9   C2   C3    180.00   0.0  0
 SNX  CONST_32  C2    C1   N7   C8      0.00   0.0  0
 SNX  CONST_33  C13   C8   N7   C15     0.00   0.0  0
 SNX  CONST_34  C16   C17  C18  C21   180.00   0.0  0
 SNX  CONST_35  C20   C19  C18  C21   180.00   0.0  0
 SNX  CONST_36  N24   C19  C18  C17   180.00   0.0  0
 SNX  CONST_37  C15   C20  C19  N24   180.00   0.0  0
 SNX  CONST_38  H16   C16  C17  C18   180.00   0.0  0
 SNX  CONST_39  H20   C20  C19  C18   180.00   0.0  0
 SNX  CONST_40  H17   C17  C18  C19   180.00   0.0  0
 SNX  CONST_41  H6    C6   C1   N7      0.00   0.0  0
 SNX  CONST_42  H5    C5   C6   C1    180.00   0.0  0
 SNX  CONST_43  H3    C3   C2   C1    180.00   0.0  0
 SNX  CONST_44  H4    C4   C5   C6    180.00   0.0  0
 SNX  CONST_45  C25   N24  C19  C18   180.00   0.0  0
 SNX  CONST_46  C20   C19  N24  C25     0.00   0.0  0
 SNX  CONST_48  HN22  N22  C21  C18   180.00   0.0  0
 SNX  CONST_49  HN2A  N22  C21  C18     0.00   0.0  0
 SNX  Var_01    C12   C13  C8   N7   -157.31  30.0  1
 SNX  Var_02    C11   C12  C13  C8    -48.67  30.0  1
 SNX  Var_03    C11   C10  C9   C8      1.55  30.0  1
 SNX  Var_04    C10   C11  C12  C13    55.35  30.0  1
 SNX  Var_05    C9    C10  C11  C12   -30.24  30.0  1
 SNX  Var_06    C17   C18  C21  O23   152.27  30.0  2
 SNX  Var_07    C26   C25  N24  C19   174.84  30.0  3
 SNX  Var_08    O27   C26  C25  N24    60.83  30.0  3
 SNX  Var_09    H28   C28  O27  C26   -61.20  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
 SNX  plan-1  C21   0.020
 SNX  plan-1  C18   0.020
 SNX  plan-1  C17   0.020
 SNX  plan-1  C16   0.020
 SNX  plan-1  C19   0.020
 SNX  plan-1  N24   0.020
 SNX  plan-1  C20   0.020
 SNX  plan-1  C15   0.020
 SNX  plan-1  N7    0.020
 SNX  plan-1  H17   0.020
 SNX  plan-1  H16   0.020
 SNX  plan-1  H20   0.020
 SNX  plan-2  C15   0.020
 SNX  plan-2  N7    0.020
 SNX  plan-2  C1    0.020
 SNX  plan-2  C6    0.020
 SNX  plan-2  C5    0.020
 SNX  plan-2  C4    0.020
 SNX  plan-2  C3    0.020
 SNX  plan-2  C8    0.020
 SNX  plan-2  C13   0.020
 SNX  plan-2  C10   0.020
 SNX  plan-2  C9    0.020
 SNX  plan-2  C2    0.020
 SNX  plan-2  H6    0.020
 SNX  plan-2  H5    0.020
 SNX  plan-2  H4    0.020
 SNX  plan-2  H3    0.020
 SNX  plan-3  O23   0.020
 SNX  plan-3  C21   0.020
 SNX  plan-3  N22   0.020
 SNX  plan-3  C18   0.020
 SNX  plan-3  HN22  0.020
 SNX  plan-3  HN2A  0.020
 SNX  plan-4  C19   0.020
 SNX  plan-4  N24   0.020
 SNX  plan-4  C25   0.020
 SNX  plan-4  HN24  0.020
 SNX  plan-5  C11   0.020
 SNX  plan-5  C10   0.020
 SNX  plan-5  O14   0.020
 SNX  plan-5  C9    0.020

