# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:05:07 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: N-benzyl-9H-beta-carbolin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Nc1cc2c([nH]c3ccccc23)cn1)c4ccccc4
#
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
 AF6  AF6  N-benzyl-9H-beta-carbolin-3-amine  ligand  36  21  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AF6
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
 AF6  C10   C  CR16  0  -0.110  -18.2631  -63.8626  39.4086
 AF6  C13   C  CR16  0  -0.532  -16.4501  -65.0415  37.6908
 AF6  C15   C  CH2   0  -0.336  -16.9138  -64.4414  34.8790
 AF6  C17   C  CR16  0  -0.309  -17.0639  -63.3878  32.5950
 AF6  C20   C  CR16  0  -0.239  -19.2507  -64.9564  31.9352
 AF6  C21   C  CR16  0  -0.283  -18.6567  -65.0802  33.1819
 AF6  C01   C  CR16  0  -0.361  -14.1568  -66.5796  39.6273
 AF6  C02   C  CR16  0  -0.270  -13.4230  -67.0791  40.6867
 AF6  C03   C  CR16  0  -0.264  -13.8201  -66.8296  42.0089
 AF6  C04   C  CR16  0  -0.311  -14.9477  -66.0855  42.3021
 AF6  C05   C  CR56  0   0.348  -15.6869  -65.5843  41.2308
 AF6  C06   C  CR56  0   0.037  -15.2989  -65.8259  39.8946
 AF6  C07   C  CR56  0   0.202  -16.2764  -65.1750  39.0626
 AF6  C08   C  CR56  0   0.210  -17.2000  -64.5765  39.9370
 AF6  N09   N  NR15  0  -0.787  -16.8273  -64.8326  41.2366
 AF6  N11   N  N     0  -0.458  -18.4302  -63.7466  38.1029
 AF6  C12   C  CR6   0   0.475  -17.5629  -64.3193  37.2538
 AF6  N14   N  NH1   0  -0.663  -17.8749  -64.1667  35.9211
 AF6  C16   C  CR6   0   0.092  -17.5542  -64.2982  33.5240
 AF6  C18   C  CR16  0  -0.238  -17.6561  -63.2621  31.3431
 AF6  C19   C  CR16  0  -0.266  -18.7515  -64.0454  31.0107
 AF6  H101  H  HCR6  0   0.264  -18.9933  -63.3745  40.0464
 AF6  H131  H  HCR6  0   0.262  -15.7445  -65.4822  36.9996
 AF6  H152  H  HCH2  0   0.247  -16.5551  -65.4685  34.9913
 AF6  H151  H  HCH2  0   0.236  -16.0286  -63.7940  34.9407
 AF6  H201  H  HCR6  0   0.253  -20.1043  -65.5720  31.6817
 AF6  H211  H  HCR6  0   0.249  -19.0515  -65.7925  33.8965
 AF6  H011  H  HCR6  0   0.249  -13.8511  -66.7708  38.6060
 AF6  H021  H  HCR6  0   0.250  -12.5350  -67.6680  40.4997
 AF6  H031  H  HCR6  0   0.255  -13.2293  -67.2308  42.8223
 AF6  H041  H  HCR6  0   0.261  -15.2455  -65.8999  43.3260
 AF6  H091  H  HNR5  0   0.407  -17.3186  -64.5236  42.0588
 AF6  H141  H  HNH1  0   0.372  -18.4842  -63.3819  35.7443
 AF6  H181  H  HCR6  0   0.253  -17.2617  -62.5484  30.6311
 AF6  H191  H  HCR6  0   0.254  -19.2155  -63.9487  30.0376
 AF6  H171  H  HCR6  0   0.251  -16.2115  -62.7694  32.8505

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
 AF6  C19  C20   aromatic  1.391  0.020  1.391
 AF6  C19  C18   aromatic  1.387  0.020  1.387
 AF6  C20  C21   aromatic  1.386  0.020  1.386
 AF6  C18  C17   aromatic  1.391  0.020  1.391
 AF6  C21  C16   aromatic  1.394  0.020  1.394
 AF6  C17  C16   aromatic  1.390  0.020  1.390
 AF6  C16  C15   single    1.506  0.020  1.506
 AF6  C15  N14   single    1.444  0.020  1.444
 AF6  N14  C12   single    1.377  0.020  1.377
 AF6  C12  C13   aromatic  1.397  0.020  1.397
 AF6  C12  N11   aromatic  1.342  0.020  1.342
 AF6  C13  C07   aromatic  1.389  0.020  1.389
 AF6  N11  C10   aromatic  1.321  0.020  1.321
 AF6  C07  C08   aromatic  1.406  0.020  1.406
 AF6  C07  C06   aromatic  1.439  0.020  1.439
 AF6  C10  C08   aromatic  1.385  0.020  1.385
 AF6  C01  C06   aromatic  1.394  0.020  1.394
 AF6  C01  C02   aromatic  1.382  0.020  1.382
 AF6  C08  N09   aromatic  1.376  0.020  1.376
 AF6  C06  C05   aromatic  1.412  0.020  1.412
 AF6  C02  C03   aromatic  1.403  0.020  1.403
 AF6  N09  C05   aromatic  1.366  0.020  1.366
 AF6  C05  C04   aromatic  1.395  0.020  1.395
 AF6  C03  C04   aromatic  1.382  0.020  1.382
 AF6  C10  H101  single    0.930  0.020  1.080
 AF6  C13  H131  single    0.930  0.020  1.080
 AF6  C15  H152  single    0.970  0.020  1.090
 AF6  C15  H151  single    0.970  0.020  1.090
 AF6  C17  H171  single    0.930  0.020  1.080
 AF6  C20  H201  single    0.930  0.020  1.080
 AF6  C21  H211  single    0.930  0.020  1.080
 AF6  C01  H011  single    0.930  0.020  1.080
 AF6  C02  H021  single    0.930  0.020  1.080
 AF6  C03  H031  single    0.930  0.020  1.080
 AF6  C04  H041  single    0.930  0.020  1.080
 AF6  N09  H091  single    0.860  0.020  1.020
 AF6  N14  H141  single    0.890  0.020  1.040
 AF6  C18  H181  single    0.930  0.020  1.080
 AF6  C19  H191  single    0.930  0.020  1.080

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
 AF6  H101  C10  N11   117.14  3.000
 AF6  H101  C10  C08   121.59  3.000
 AF6  N11   C10  C08   121.28  3.000
 AF6  H131  C13  C12   122.04  3.000
 AF6  H131  C13  C07   120.68  3.000
 AF6  C12   C13  C07   117.28  3.000
 AF6  H151  C15  H152  106.46  3.000
 AF6  H151  C15  C16   109.71  3.000
 AF6  H152  C15  C16   108.74  3.000
 AF6  H151  C15  N14   112.57  3.000
 AF6  H152  C15  N14   108.84  3.000
 AF6  C16   C15  N14   110.39  3.000
 AF6  H171  C17  C18   119.71  3.000
 AF6  H171  C17  C16   119.58  3.000
 AF6  C18   C17  C16   120.71  3.000
 AF6  H201  C20  C19   120.00  3.000
 AF6  H201  C20  C21   119.84  3.000
 AF6  C19   C20  C21   120.16  3.000
 AF6  H211  C21  C16   119.67  3.000
 AF6  H211  C21  C20   119.71  3.000
 AF6  C16   C21  C20   120.62  3.000
 AF6  H011  C01  C06   120.49  3.000
 AF6  H011  C01  C02   120.61  3.000
 AF6  C06   C01  C02   118.90  3.000
 AF6  H021  C02  C03   119.48  3.000
 AF6  H021  C02  C01   120.00  3.000
 AF6  C03   C02  C01   120.52  3.000
 AF6  H031  C03  C04   119.03  3.000
 AF6  H031  C03  C02   119.19  3.000
 AF6  C04   C03  C02   121.77  3.000
 AF6  H041  C04  C05   121.28  3.000
 AF6  H041  C04  C03   121.15  3.000
 AF6  C05   C04  C03   117.57  3.000
 AF6  N09   C05  C06   109.12  3.000
 AF6  N09   C05  C04   129.57  3.000
 AF6  C06   C05  C04   121.31  3.000
 AF6  C07   C06  C05   106.44  3.000
 AF6  C05   C06  C01   119.93  3.000
 AF6  C07   C06  C01   133.63  3.000
 AF6  C08   C07  C06   106.22  3.000
 AF6  C06   C07  C13   134.36  3.000
 AF6  C08   C07  C13   119.42  3.000
 AF6  N09   C08  C07   109.29  3.000
 AF6  N09   C08  C10   131.61  3.000
 AF6  C07   C08  C10   119.10  3.000
 AF6  H091  N09  C08   125.61  3.000
 AF6  H091  N09  C05   125.45  3.000
 AF6  C08   N09  C05   108.94  3.000
 AF6  C12   N11  C10   120.40  3.000
 AF6  N14   C12  N11   114.75  3.000
 AF6  N11   C12  C13   122.52  3.000
 AF6  N14   C12  C13   122.72  3.000
 AF6  H141  N14  C12   113.11  3.000
 AF6  H141  N14  C15   115.05  3.000
 AF6  C12   N14  C15   121.77  3.000
 AF6  C21   C16  C17   118.83  3.000
 AF6  C17   C16  C15   120.92  3.000
 AF6  C21   C16  C15   120.25  3.000
 AF6  H181  C18  C19   120.16  3.000
 AF6  H181  C18  C17   119.78  3.000
 AF6  C19   C18  C17   120.07  3.000
 AF6  H191  C19  C18   120.24  3.000
 AF6  H191  C19  C20   120.15  3.000
 AF6  C18   C19  C20   119.61  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
 AF6  CONST_01  C13   C12  N11  C10    0.00   0.0  0
 AF6  CONST_02  C13   C07  C08  C10    0.00   0.0  0
 AF6  CONST_03  C06   C07  C08  C10  180.00   0.0  0
 AF6  CONST_04  C05   N09  C08  C10  180.00   0.0  0
 AF6  CONST_05  N09   C08  C07  C13  180.00   0.0  0
 AF6  CONST_06  C01   C06  C07  C13    0.00   0.0  0
 AF6  CONST_07  C05   C06  C07  C13  180.00   0.0  0
 AF6  CONST_08  C20   C19  C18  C17    0.00   0.0  0
 AF6  CONST_09  C20   C21  C16  C17    0.00   0.0  0
 AF6  CONST_10  C18   C19  C20  C21    0.00   0.0  0
 AF6  CONST_11  C18   C17  C16  C21    0.00   0.0  0
 AF6  CONST_12  C08   C07  C06  C01  180.00   0.0  0
 AF6  CONST_13  N09   C05  C06  C01  180.00   0.0  0
 AF6  CONST_14  C04   C05  C06  C01    0.00   0.0  0
 AF6  CONST_15  C04   C03  C02  C01    0.00   0.0  0
 AF6  CONST_16  C07   C06  C01  C02  180.00   0.0  0
 AF6  CONST_17  C05   C06  C01  C02    0.00   0.0  0
 AF6  CONST_18  C05   C04  C03  C02    0.00   0.0  0
 AF6  CONST_19  C06   C01  C02  C03    0.00   0.0  0
 AF6  CONST_20  C06   C05  C04  C03    0.00   0.0  0
 AF6  CONST_21  N09   C05  C04  C03  180.00   0.0  0
 AF6  CONST_22  C07   C06  C05  C04  180.00   0.0  0
 AF6  CONST_23  C08   N09  C05  C04  180.00   0.0  0
 AF6  CONST_24  C08   C07  C06  C05    0.00   0.0  0
 AF6  CONST_25  C07   C08  N09  C05    0.00   0.0  0
 AF6  CONST_26  C12   C13  C07  C06  180.00   0.0  0
 AF6  CONST_27  N09   C08  C07  C06    0.00   0.0  0
 AF6  CONST_28  C08   N09  C05  C06    0.00   0.0  0
 AF6  CONST_29  N11   C12  C13  C07    0.00   0.0  0
 AF6  CONST_30  N11   C10  C08  C07    0.00   0.0  0
 AF6  CONST_31  N09   C05  C06  C07    0.00   0.0  0
 AF6  CONST_32  C12   C13  C07  C08    0.00   0.0  0
 AF6  CONST_33  C12   N11  C10  C08    0.00   0.0  0
 AF6  CONST_34  N11   C10  C08  N09  180.00   0.0  0
 AF6  CONST_35  C19   C20  C21  C16    0.00   0.0  0
 AF6  CONST_36  C19   C18  C17  C16    0.00   0.0  0
 AF6  CONST_37  N14   C12  N11  C10  180.00   0.0  0
 AF6  CONST_38  C20   C21  C16  C15  180.00   0.0  0
 AF6  CONST_39  C18   C17  C16  C15  180.00   0.0  0
 AF6  CONST_40  N14   C12  C13  C07  180.00   0.0  0
 AF6  CONST_41  H091  N09  C08  C10    0.00   0.0  0
 AF6  CONST_42  H191  C19  C18  C17  180.00   0.0  0
 AF6  CONST_43  H211  C21  C16  C17  180.00   0.0  0
 AF6  CONST_44  H181  C18  C19  C20  180.00   0.0  0
 AF6  CONST_45  H171  C17  C16  C21  180.00   0.0  0
 AF6  CONST_46  H031  C03  C02  C01  180.00   0.0  0
 AF6  CONST_47  H041  C04  C03  C02  180.00   0.0  0
 AF6  CONST_48  H011  C01  C02  C03  180.00   0.0  0
 AF6  CONST_49  H021  C02  C03  C04  180.00   0.0  0
 AF6  CONST_50  H131  C13  C07  C06    0.00   0.0  0
 AF6  CONST_51  H101  C10  C08  C07  180.00   0.0  0
 AF6  CONST_52  H201  C20  C21  C16  180.00   0.0  0
 AF6  CONST_54  N11   C12  N14  C15  180.00   0.0  0
 AF6  Var_01    N14   C15  C16  C17  120.95  30.0  2
 AF6  Var_02    C16   C15  N14  C12  175.46  30.0  1

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
 AF6  plan-1  C15   0.020
 AF6  plan-1  C17   0.020
 AF6  plan-1  C20   0.020
 AF6  plan-1  C21   0.020
 AF6  plan-1  C16   0.020
 AF6  plan-1  C18   0.020
 AF6  plan-1  C19   0.020
 AF6  plan-1  H201  0.020
 AF6  plan-1  H211  0.020
 AF6  plan-1  H181  0.020
 AF6  plan-1  H191  0.020
 AF6  plan-1  H171  0.020
 AF6  plan-2  C10   0.020
 AF6  plan-2  C13   0.020
 AF6  plan-2  C01   0.020
 AF6  plan-2  C02   0.020
 AF6  plan-2  C03   0.020
 AF6  plan-2  C04   0.020
 AF6  plan-2  C05   0.020
 AF6  plan-2  C06   0.020
 AF6  plan-2  C07   0.020
 AF6  plan-2  C08   0.020
 AF6  plan-2  N09   0.020
 AF6  plan-2  N11   0.020
 AF6  plan-2  C12   0.020
 AF6  plan-2  N14   0.020
 AF6  plan-2  H101  0.020
 AF6  plan-2  H131  0.020
 AF6  plan-2  H011  0.020
 AF6  plan-2  H021  0.020
 AF6  plan-2  H031  0.020
 AF6  plan-2  H041  0.020
 AF6  plan-2  H091  0.020
 AF6  plan-3  C15   0.020
 AF6  plan-3  C12   0.020
 AF6  plan-3  N14   0.020
 AF6  plan-3  H141  0.020

