# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 08:02:15 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c2ccccc2c3cc(CNC)ccc13
#
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
 P83  P83  1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine  ligand  36  18  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P83
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
 P83  C1    C  CR16  0  -0.308  124.9759  105.2238  -41.1275
 P83  C2    C  CR16  0  -0.298  124.8252  106.5976  -41.0929
 P83  C3    C  CR6   0   0.081  124.5790  107.3546  -42.2515
 P83  C4    C  CR16  0  -0.440  124.4752  106.7093  -43.4728
 P83  C4A   C  CR56  0   0.087  124.6248  105.3252  -43.5389
 P83  C4B   C  CR56  0   0.057  124.5863  104.3699  -44.6145
 P83  C5    C  CR16  0  -0.374  124.3883  104.4713  -45.9896
 P83  C6    C  CR16  0  -0.273  124.4233  103.3210  -46.7587
 P83  C7    C  CR16  0  -0.271  124.6549  102.0738  -46.1655
 P83  C8    C  CR16  0  -0.323  124.8543  101.9459  -44.8011
 P83  C8A   C  CR56  0   0.350  124.8121  103.1056  -44.0306
 P83  N9    N  NR5   0  -0.621  124.9626  103.2540  -42.6731
 P83  C9A   C  CR56  0   0.335  124.8695  104.5899  -42.3643
 P83  C91   C  CH2   0  -0.335  125.2876  102.1977  -41.7414
 P83  C92   C  CH3   0  -0.660  126.7847  101.9712  -41.5996
 P83  C31   C  CH2   0  -0.327  124.4428  108.8500  -42.1542
 P83  N32   N  NH1   0  -0.584  123.4561  109.2344  -41.1636
 P83  C33   C  CH3   0  -0.520  123.3282  110.6721  -41.0404
 P83  H1    H  HCR6  0   0.262  125.1741  104.6698  -40.2187
 P83  H2    H  HCR6  0   0.245  124.8981  107.1098  -40.1415
 P83  H4    H  HCR6  0   0.241  124.2804  107.2817  -44.3731
 P83  H311  H  HCH2  0   0.231  125.4014  109.2864  -41.8511
 P83  H312  H  HCH2  0   0.209  124.2289  109.2599  -43.1542
 P83  H5    H  HCR6  0   0.246  124.2077  105.4343  -46.4517
 P83  H6    H  HCR6  0   0.250  124.2753  103.3829  -47.8287
 P83  H7    H  HCR6  0   0.254  124.6818  101.1883  -46.7879
 P83  H8    H  HCR6  0   0.263  125.0395  100.9754  -44.3592
 P83  H911  H  HCH2  0   0.263  124.8476  102.4496  -40.7759
 P83  H912  H  HCH2  0   0.263  124.7919  101.2841  -42.0733
 P83  H921  H  HCH3  0   0.233  127.2342  101.6841  -42.5505
 P83  H922  H  HCH3  0   0.233  127.2881  102.8706  -41.2431
 P83  H923  H  HCH3  0   0.239  126.9757  101.1726  -40.8828
 P83  H32   H  HNH1  0   0.343  122.5604  108.8427  -41.4272
 P83  H331  H  HCH3  0   0.222  124.2620  111.0955  -40.6651
 P83  H332  H  HCH3  0   0.193  123.0919  111.1864  -41.9826
 P83  H333  H  HCH3  0   0.233  122.5447  110.9131  -40.3219

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
 P83  C1   C2    aromatic  1.382  0.020  1.382
 P83  C1   C9A   aromatic  1.394  0.020  1.394
 P83  C2   C3    aromatic  1.406  0.020  1.406
 P83  C3   C4    aromatic  1.385  0.020  1.385
 P83  C3   C31   single    1.505  0.020  1.505
 P83  C4   C4A   aromatic  1.394  0.020  1.394
 P83  C4A  C4B   aromatic  1.439  0.020  1.439
 P83  C4A  C9A   aromatic  1.407  0.020  1.407
 P83  C4B  C5    aromatic  1.393  0.020  1.393
 P83  C4B  C8A   aromatic  1.411  0.020  1.411
 P83  C5   C6    aromatic  1.384  0.020  1.384
 P83  C6   C7    aromatic  1.400  0.020  1.400
 P83  C7   C8    aromatic  1.385  0.020  1.385
 P83  C8   C8A   aromatic  1.393  0.020  1.393
 P83  C8A  N9    aromatic  1.374  0.020  1.374
 P83  N9   C9A   aromatic  1.374  0.020  1.374
 P83  N9   C91   single    1.446  0.020  1.446
 P83  C91  C92   single    1.521  0.020  1.521
 P83  C31  N32   single    1.450  0.020  1.450
 P83  N32  C33   single    1.449  0.020  1.449
 P83  C1   H1    single    0.930  0.020  1.080
 P83  C2   H2    single    0.930  0.020  1.080
 P83  C4   H4    single    0.930  0.020  1.080
 P83  C31  H311  single    0.970  0.020  1.090
 P83  C31  H312  single    0.970  0.020  1.090
 P83  C5   H5    single    0.930  0.020  1.080
 P83  C6   H6    single    0.930  0.020  1.080
 P83  C7   H7    single    0.930  0.020  1.080
 P83  C8   H8    single    0.930  0.020  1.080
 P83  C91  H911  single    0.970  0.020  1.090
 P83  C91  H912  single    0.970  0.020  1.090
 P83  C92  H921  single    0.970  0.020  1.090
 P83  C92  H922  single    0.970  0.020  1.090
 P83  C92  H923  single    0.970  0.020  1.090
 P83  N32  H32   single    0.890  0.020  1.040
 P83  C33  H331  single    0.970  0.020  1.090
 P83  C33  H332  single    0.970  0.020  1.090
 P83  C33  H333  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
 P83  H1    C1   C9A   121.74  3.000
 P83  H1    C1   C2    120.50  3.000
 P83  C9A   C1   C2    117.76  3.000
 P83  H2    C2   C3    118.76  3.000
 P83  H2    C2   C1    118.99  3.000
 P83  C3    C2   C1    122.25  3.000
 P83  C31   C3   C4    120.88  3.000
 P83  C31   C3   C2    119.85  3.000
 P83  C4    C3   C2    119.27  3.000
 P83  H4    C4   C4A   120.28  3.000
 P83  H4    C4   C3    119.96  3.000
 P83  C4A   C4   C3    119.76  3.000
 P83  C9A   C4A  C4B   106.36  3.000
 P83  C9A   C4A  C4    119.87  3.000
 P83  C4B   C4A  C4    133.77  3.000
 P83  C8A   C4B  C5    119.78  3.000
 P83  C8A   C4B  C4A   106.33  3.000
 P83  C5    C4B  C4A   133.89  3.000
 P83  H5    C5   C6    120.39  3.000
 P83  H5    C5   C4B   120.64  3.000
 P83  C6    C5   C4B   118.97  3.000
 P83  H6    C6   C7    119.51  3.000
 P83  H6    C6   C5    119.90  3.000
 P83  C7    C6   C5    120.59  3.000
 P83  H7    C7   C8    119.16  3.000
 P83  H7    C7   C6    119.28  3.000
 P83  C8    C7   C6    121.56  3.000
 P83  H8    C8   C8A   121.72  3.000
 P83  H8    C8   C7    120.65  3.000
 P83  C8A   C8   C7    117.63  3.000
 P83  N9    C8A  C8    129.29  3.000
 P83  N9    C8A  C4B   109.25  3.000
 P83  C8    C8A  C4B   121.46  3.000
 P83  C91   N9   C9A   125.51  3.000
 P83  C91   N9   C8A   125.63  3.000
 P83  C9A   N9   C8A   108.64  3.000
 P83  N9    C9A  C4A   109.40  3.000
 P83  N9    C9A  C1    129.51  3.000
 P83  C4A   C9A  C1    121.09  3.000
 P83  H912  C91  H911  106.23  3.000
 P83  H912  C91  C92   110.54  3.000
 P83  H911  C91  C92   110.43  3.000
 P83  H912  C91  N9    108.29  3.000
 P83  H911  C91  N9    108.13  3.000
 P83  C92   C91  N9    112.97  3.000
 P83  H923  C92  H922  107.96  3.000
 P83  H923  C92  H921  107.96  3.000
 P83  H922  C92  H921  108.18  3.000
 P83  H923  C92  C91   110.06  3.000
 P83  H922  C92  C91   111.23  3.000
 P83  H921  C92  C91   111.33  3.000
 P83  H312  C31  H311  105.82  3.000
 P83  H312  C31  N32   112.91  3.000
 P83  H311  C31  N32   107.50  3.000
 P83  H312  C31  C3    109.18  3.000
 P83  H311  C31  C3    109.54  3.000
 P83  N32   C31  C3    111.67  3.000
 P83  H32   N32  C33   109.14  3.000
 P83  H32   N32  C31   108.76  3.000
 P83  C33   N32  C31   112.41  3.000
 P83  H333  C33  H332  107.89  3.000
 P83  H333  C33  H331  107.60  3.000
 P83  H332  C33  H331  107.28  3.000
 P83  H333  C33  N32   109.82  3.000
 P83  H332  C33  N32   114.23  3.000
 P83  H331  C33  N32   109.78  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
 P83  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 P83  CONST_02  C4    C4A  C9A  C1     0.00   0.0  0
 P83  CONST_03  C4B   C4A  C9A  C1   180.00   0.0  0
 P83  CONST_04  C8A   N9   C9A  C1   180.00   0.0  0
 P83  CONST_05  C4A   C9A  C1   C2     0.00   0.0  0
 P83  CONST_06  N9    C9A  C1   C2   180.00   0.0  0
 P83  CONST_07  C4A   C4   C3   C2     0.00   0.0  0
 P83  CONST_08  C9A   C1   C2   C3     0.00   0.0  0
 P83  CONST_09  C4B   C4A  C4   C3   180.00   0.0  0
 P83  CONST_10  C9A   C4A  C4   C3     0.00   0.0  0
 P83  CONST_11  C5    C4B  C4A  C4     0.00   0.0  0
 P83  CONST_12  C8A   C4B  C4A  C4   180.00   0.0  0
 P83  CONST_13  N9    C9A  C4A  C4   180.00   0.0  0
 P83  CONST_14  C6    C5   C4B  C4A  180.00   0.0  0
 P83  CONST_15  C8    C8A  C4B  C4A  180.00   0.0  0
 P83  CONST_16  N9    C8A  C4B  C4A    0.00   0.0  0
 P83  CONST_17  C8A   N9   C9A  C4A    0.00   0.0  0
 P83  CONST_18  N9    C9A  C4A  C4B    0.00   0.0  0
 P83  CONST_19  C7    C6   C5   C4B    0.00   0.0  0
 P83  CONST_20  C7    C8   C8A  C4B    0.00   0.0  0
 P83  CONST_21  C9A   N9   C8A  C4B    0.00   0.0  0
 P83  CONST_22  C9A   C4A  C4B  C5   180.00   0.0  0
 P83  CONST_23  C8    C8A  C4B  C5     0.00   0.0  0
 P83  CONST_24  N9    C8A  C4B  C5   180.00   0.0  0
 P83  CONST_25  C8    C7   C6   C5     0.00   0.0  0
 P83  CONST_26  C8A   C4B  C5   C6     0.00   0.0  0
 P83  CONST_27  C8A   C8   C7   C6     0.00   0.0  0
 P83  CONST_28  N9    C8A  C8   C7   180.00   0.0  0
 P83  CONST_29  C9A   N9   C8A  C8   180.00   0.0  0
 P83  CONST_30  C9A   C4A  C4B  C8A    0.00   0.0  0
 P83  CONST_31  C31   C3   C2   C1   180.00   0.0  0
 P83  CONST_32  C91   N9   C9A  C1     0.00   0.0  0
 P83  CONST_33  C31   C3   C4   C4A  180.00   0.0  0
 P83  CONST_34  C91   N9   C9A  C4A  180.00   0.0  0
 P83  CONST_35  C91   N9   C8A  C4B  180.00   0.0  0
 P83  CONST_36  C91   N9   C8A  C8     0.00   0.0  0
 P83  CONST_37  H4    C4   C3   C2   180.00   0.0  0
 P83  CONST_38  H1    C1   C2   C3   180.00   0.0  0
 P83  CONST_39  H2    C2   C3   C4   180.00   0.0  0
 P83  CONST_40  H5    C5   C4B  C4A    0.00   0.0  0
 P83  CONST_41  H6    C6   C5   C4B  180.00   0.0  0
 P83  CONST_42  H8    C8   C8A  C4B  180.00   0.0  0
 P83  CONST_43  H7    C7   C6   C5   180.00   0.0  0
 P83  Var_01    N32   C31  C3   C2   -53.02  30.0  2
 P83  Var_02    C92   C91  N9   C8A   86.67  30.0  2
 P83  Var_03    C33   N32  C31  C3   179.02  30.0  3
 P83  Var_04    H921  C92  C91  N9   -60.76  30.0  3
 P83  Var_05    H331  C33  N32  C31  -64.58  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
 P83  plan-1  C1   0.020
 P83  plan-1  C2   0.020
 P83  plan-1  C3   0.020
 P83  plan-1  C4   0.020
 P83  plan-1  C4A  0.020
 P83  plan-1  C4B  0.020
 P83  plan-1  C5   0.020
 P83  plan-1  C6   0.020
 P83  plan-1  C7   0.020
 P83  plan-1  C8   0.020
 P83  plan-1  C8A  0.020
 P83  plan-1  N9   0.020
 P83  plan-1  C9A  0.020
 P83  plan-1  C91  0.020
 P83  plan-1  C31  0.020
 P83  plan-1  H1   0.020
 P83  plan-1  H2   0.020
 P83  plan-1  H4   0.020
 P83  plan-1  H5   0.020
 P83  plan-1  H6   0.020
 P83  plan-1  H7   0.020
 P83  plan-1  H8   0.020

