# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:24:13 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Cn2c3CN(CCc3c4ccccc24)C(=O)c5ccc(O)cc5)cc1
#
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
 826  826  4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol  ligand  52  30  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_826
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
 826  O01   O  OH1   0  -0.623   8.5121   2.6166  -8.2200
 826  C02   C  CR6   0   0.361   8.3679   1.9066  -7.0894
 826  C03   C  CR16  0  -0.373   8.5840   2.4527  -5.8255
 826  C04   C  CR16  0  -0.247   8.4076   1.6709  -4.6966
 826  C05   C  CR6   0  -0.101   8.0267   0.3354  -4.8002
 826  C06   C  CR16  0  -0.257   7.8409  -0.2064  -6.0711
 826  C07   C  CR16  0  -0.329   7.9912   0.5685  -7.2055
 826  C08   C  C     0   0.535   7.9260  -0.5592  -3.6128
 826  O09   O  O     0  -0.484   8.4161  -1.6800  -3.6520
 826  N10   N  NT    0  -0.466   7.3315  -0.0708  -2.4954
 826  C11   C  CH2   0  -0.340   7.3446  -0.8665  -1.2737
 826  C12   C  CH2   0  -0.512   6.0615  -1.6791  -1.1243
 826  C13   C  CR5   0  -0.030   4.9057  -0.7679  -1.3703
 826  C14   C  CR5   0   0.323   5.0548   0.4425  -1.9777
 826  C15   C  CH2   0  -0.358   6.3396   0.9918  -2.5042
 826  N16   N  NR5   0  -0.589   3.8502   1.0958  -2.0561
 826  C17   C  CR56  0   0.349   2.8924   0.3002  -1.4796
 826  C18   C  CR56  0   0.041   3.5210  -0.8888  -1.0413
 826  C19   C  CR16  0  -0.377   2.7563  -1.8770  -0.4142
 826  C20   C  CR16  0  -0.272   1.4019  -1.6656  -0.2391
 826  C21   C  CR16  0  -0.283   0.7954  -0.4790  -0.6793
 826  C22   C  CR16  0  -0.315   1.5273   0.5165  -1.3011
 826  C23   C  CH2   0  -0.407   3.6606   2.4225  -2.5954
 826  C24   C  CR6   0   0.084   4.2708   3.5013  -1.7370
 826  C25   C  CR16  0  -0.296   5.0708   4.4887  -2.3012
 826  C26   C  CR16  0  -0.325   5.6228   5.5004  -1.5307
 826  C27   C  CR6   0   0.345   5.3822   5.5359  -0.1603
 826  O28   O  OH1   0  -0.632   5.9377   6.5349   0.5537
 826  C29   C  CR16  0  -0.369   4.5893   4.5471   0.4203
 826  C30   C  CR16  0  -0.265   4.0429   3.5453  -0.3652
 826  HO1   H  HOH1  0   0.478   8.7762   3.5221  -8.0211
 826  HC3   H  HCR6  0   0.278   8.8919   3.4867  -5.7207
 826  HC4   H  HCR6  0   0.273   8.5904   2.1138  -3.7252
 826  HC6   H  HCR6  0   0.262   7.5622  -1.2467  -6.1793
 826  HC7   H  HCR6  0   0.270   7.8240   0.1407  -8.1858
 826  H111  H  HCH2  0   0.258   7.4357  -0.1722  -0.4343
 826  H112  H  HCH2  0   0.266   8.2241  -1.5042  -1.2684
 826  H121  H  HCH2  0   0.246   6.0210  -2.1071  -0.1191
 826  H122  H  HCH2  0   0.243   6.0646  -2.5222  -1.8224
 826  H151  H  HCH2  0   0.283   6.2004   1.3612  -3.5199
 826  H152  H  HCH2  0   0.273   6.6799   1.8417  -1.9015
 826  H19   H  HCR6  0   0.242   3.2194  -2.7932  -0.0681
 826  H20   H  HCR6  0   0.246   0.7980  -2.4221   0.2452
 826  H21   H  HCR6  0   0.249  -0.2667  -0.3366  -0.5272
 826  H22   H  HCR6  0   0.260   1.0438   1.4270  -1.6323
 826  H231  H  HCH2  0   0.287   2.5884   2.5840  -2.7113
 826  H232  H  HCH2  0   0.280   4.0766   2.4686  -3.6046
 826  H25   H  HCR6  0   0.254   5.2746   4.4703  -3.3657
 826  H26   H  HCR6  0   0.264   6.2448   6.2587  -1.9897
 826  H28   H  HOH1  0   0.474   5.7008   6.4550   1.4844
 826  H29   H  HCR6  0   0.272   4.3951   4.5591   1.4868
 826  H30   H  HCR6  0   0.254   3.4326   2.7868   0.1115

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
 826  O01  C02   single    1.343  0.020  1.343
 826  O01  HO1   single    0.850  0.020  0.980
 826  C02  C03   aromatic  1.394  0.020  1.394
 826  C02  C07   aromatic  1.395  0.020  1.395
 826  C03  C04   aromatic  1.384  0.020  1.384
 826  C03  HC3   single    0.930  0.020  1.080
 826  C04  C05   aromatic  1.393  0.020  1.393
 826  C04  HC4   single    0.930  0.020  1.080
 826  C05  C06   aromatic  1.394  0.020  1.394
 826  C05  C08   single    1.490  0.020  1.490
 826  C06  C07   aromatic  1.382  0.020  1.382
 826  C06  HC6   single    0.930  0.020  1.080
 826  C07  HC7   single    0.930  0.020  1.080
 826  C08  O09   double    1.224  0.020  1.224
 826  C08  N10   single    1.357  0.020  1.357
 826  N10  C11   single    1.458  0.020  1.458
 826  N10  C15   single    1.454  0.020  1.454
 826  C11  C12   single    1.526  0.020  1.526
 826  C11  H111  single    0.970  0.020  1.090
 826  C11  H112  single    0.970  0.020  1.090
 826  C12  C13   single    1.492  0.020  1.492
 826  C12  H121  single    0.970  0.020  1.090
 826  C12  H122  single    0.970  0.020  1.090
 826  C13  C14   aromatic  1.362  0.020  1.362
 826  C13  C18   aromatic  1.428  0.020  1.428
 826  C14  C15   single    1.493  0.020  1.493
 826  C14  N16   aromatic  1.373  0.020  1.373
 826  C15  H151  single    0.970  0.020  1.090
 826  C15  H152  single    0.970  0.020  1.090
 826  N16  C17   aromatic  1.372  0.020  1.372
 826  N16  C23   single    1.445  0.020  1.445
 826  C17  C18   aromatic  1.415  0.020  1.415
 826  C17  C22   aromatic  1.394  0.020  1.394
 826  C18  C19   aromatic  1.398  0.020  1.398
 826  C19  C20   aromatic  1.382  0.020  1.382
 826  C19  H19   single    0.930  0.020  1.080
 826  C20  C21   aromatic  1.403  0.020  1.403
 826  C20  H20   single    0.930  0.020  1.080
 826  C21  C22   aromatic  1.383  0.020  1.383
 826  C21  H21   single    0.930  0.020  1.080
 826  C22  H22   single    0.930  0.020  1.080
 826  C23  C24   single    1.508  0.020  1.508
 826  C23  H231  single    0.970  0.020  1.090
 826  C23  H232  single    0.970  0.020  1.090
 826  C24  C25   aromatic  1.390  0.020  1.390
 826  C24  C30   aromatic  1.391  0.020  1.391
 826  C25  C26   aromatic  1.386  0.020  1.386
 826  C25  H25   single    0.930  0.020  1.080
 826  C26  C27   aromatic  1.392  0.020  1.392
 826  C26  H26   single    0.930  0.020  1.080
 826  C27  O28   single    1.348  0.020  1.348
 826  C27  C29   aromatic  1.394  0.020  1.394
 826  O28  H28   single    0.850  0.020  0.980
 826  C29  C30   aromatic  1.385  0.020  1.385
 826  C29  H29   single    0.930  0.020  1.080
 826  C30  H30   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
 826  HO1   O01  C02   110.63  3.000
 826  C07   C02  C03   119.55  3.000
 826  C07   C02  O01   117.78  3.000
 826  C03   C02  O01   122.67  3.000
 826  HC3   C03  C04   119.74  3.000
 826  HC3   C03  C02   120.36  3.000
 826  C04   C03  C02   119.90  3.000
 826  HC4   C04  C05   120.33  3.000
 826  HC4   C04  C03   118.62  3.000
 826  C05   C04  C03   121.04  3.000
 826  C08   C05  C06   118.96  3.000
 826  C08   C05  C04   122.34  3.000
 826  C06   C05  C04   118.49  3.000
 826  HC6   C06  C07   119.00  3.000
 826  HC6   C06  C05   119.93  3.000
 826  C07   C06  C05   121.06  3.000
 826  HC7   C07  C06   120.33  3.000
 826  HC7   C07  C02   119.74  3.000
 826  C06   C07  C02   119.93  3.000
 826  N10   C08  O09   122.11  3.000
 826  N10   C08  C05   118.03  3.000
 826  O09   C08  C05   119.81  3.000
 826  C15   N10  C11   114.22  3.000
 826  C15   N10  C08   123.86  3.000
 826  C11   N10  C08   119.32  3.000
 826  H112  C11  H111  107.55  3.000
 826  H112  C11  C12   111.57  3.000
 826  H111  C11  C12   109.46  3.000
 826  H112  C11  N10   109.38  3.000
 826  H111  C11  N10   107.31  3.000
 826  C12   C11  N10   111.41  3.000
 826  H122  C12  H121  106.56  3.000
 826  H122  C12  C13   111.56  3.000
 826  H121  C12  C13   111.22  3.000
 826  H122  C12  C11   110.20  3.000
 826  H121  C12  C11   109.25  3.000
 826  C13   C12  C11   108.05  3.000
 826  C18   C13  C14   106.49  3.000
 826  C18   C13  C12   131.39  3.000
 826  C14   C13  C12   122.09  3.000
 826  N16   C14  C15   124.05  3.000
 826  N16   C14  C13   110.63  3.000
 826  C15   C14  C13   125.32  3.000
 826  H152  C15  H151  106.82  3.000
 826  H152  C15  C14   111.01  3.000
 826  H151  C15  C14   110.09  3.000
 826  H152  C15  N10   110.59  3.000
 826  H151  C15  N10   109.92  3.000
 826  C14   C15  N10   108.42  3.000
 826  C23   N16  C17   126.71  3.000
 826  C23   N16  C14   125.00  3.000
 826  C17   N16  C14   108.22  3.000
 826  C22   C17  C18   121.74  3.000
 826  C22   C17  N16   130.36  3.000
 826  C18   C17  N16   107.90  3.000
 826  C19   C18  C17   119.34  3.000
 826  C19   C18  C13   133.89  3.000
 826  C17   C18  C13   106.76  3.000
 826  H19   C19  C20   120.52  3.000
 826  H19   C19  C18   120.48  3.000
 826  C20   C19  C18   118.99  3.000
 826  H20   C20  C21   119.35  3.000
 826  H20   C20  C19   119.77  3.000
 826  C21   C20  C19   120.88  3.000
 826  H21   C21  C22   119.19  3.000
 826  H21   C21  C20   119.43  3.000
 826  C22   C21  C20   121.39  3.000
 826  H22   C22  C21   120.43  3.000
 826  H22   C22  C17   121.92  3.000
 826  C21   C22  C17   117.66  3.000
 826  H232  C23  H231  105.66  3.000
 826  H232  C23  C24   109.98  3.000
 826  H231  C23  C24   110.64  3.000
 826  H232  C23  N16   109.48  3.000
 826  H231  C23  N16   107.74  3.000
 826  C24   C23  N16   113.05  3.000
 826  C30   C24  C25   118.16  3.000
 826  C30   C24  C23   121.18  3.000
 826  C25   C24  C23   120.66  3.000
 826  H25   C25  C26   118.90  3.000
 826  H25   C25  C24   119.65  3.000
 826  C26   C25  C24   121.45  3.000
 826  H26   C26  C27   119.92  3.000
 826  H26   C26  C25   120.27  3.000
 826  C27   C26  C25   119.81  3.000
 826  C29   C27  O28   122.65  3.000
 826  C29   C27  C26   119.36  3.000
 826  O28   C27  C26   117.99  3.000
 826  H28   O28  C27   110.42  3.000
 826  H29   C29  C30   119.68  3.000
 826  H29   C29  C27   120.24  3.000
 826  C30   C29  C27   120.07  3.000
 826  H30   C30  C29   118.60  3.000
 826  H30   C30  C24   120.25  3.000
 826  C29   C30  C24   121.15  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
 826  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 826  CONST_02  C05  C06  C07  C02    0.00   0.0  0
 826  CONST_03  C06  C07  C02  C03    0.00   0.0  0
 826  CONST_04  C06  C05  C04  C03    0.00   0.0  0
 826  CONST_05  C07  C02  C03  C04    0.00   0.0  0
 826  CONST_06  C07  C06  C05  C04    0.00   0.0  0
 826  CONST_07  C17  N16  C14  C13    0.00   0.0  0
 826  CONST_08  N16  C17  C18  C13    0.00   0.0  0
 826  CONST_09  C22  C17  C18  C13  180.00   0.0  0
 826  CONST_10  C20  C19  C18  C13  180.00   0.0  0
 826  CONST_11  C17  C18  C13  C14    0.00   0.0  0
 826  CONST_12  C19  C18  C13  C14  180.00   0.0  0
 826  CONST_13  C18  C17  N16  C14    0.00   0.0  0
 826  CONST_14  C22  C17  N16  C14  180.00   0.0  0
 826  CONST_15  C18  C13  C14  N16    0.00   0.0  0
 826  CONST_16  C19  C18  C17  N16  180.00   0.0  0
 826  CONST_17  C21  C22  C17  N16  180.00   0.0  0
 826  CONST_18  C20  C19  C18  C17    0.00   0.0  0
 826  CONST_19  C20  C21  C22  C17    0.00   0.0  0
 826  CONST_20  C21  C22  C17  C18    0.00   0.0  0
 826  CONST_21  C21  C20  C19  C18    0.00   0.0  0
 826  CONST_22  C22  C17  C18  C19    0.00   0.0  0
 826  CONST_23  C22  C21  C20  C19    0.00   0.0  0
 826  CONST_24  C27  C26  C25  C24    0.00   0.0  0
 826  CONST_25  C27  C29  C30  C24    0.00   0.0  0
 826  CONST_26  C29  C30  C24  C25    0.00   0.0  0
 826  CONST_27  C29  C27  C26  C25    0.00   0.0  0
 826  CONST_28  C30  C24  C25  C26    0.00   0.0  0
 826  CONST_29  C30  C29  C27  C26    0.00   0.0  0
 826  CONST_30  C04  C03  C02  O01  180.00   0.0  0
 826  CONST_31  C06  C07  C02  O01  180.00   0.0  0
 826  CONST_32  C08  C05  C04  C03  180.00   0.0  0
 826  CONST_33  C08  C05  C06  C07  180.00   0.0  0
 826  CONST_34  C23  N16  C14  C13  180.00   0.0  0
 826  CONST_35  C23  N16  C14  C15    0.00   0.0  0
 826  CONST_36  C23  N16  C17  C18  180.00   0.0  0
 826  CONST_37  C23  N16  C17  C22    0.00   0.0  0
 826  CONST_38  C26  C25  C24  C23  180.00   0.0  0
 826  CONST_39  C29  C30  C24  C23  180.00   0.0  0
 826  CONST_40  O28  C27  C26  C25  180.00   0.0  0
 826  CONST_41  C30  C29  C27  O28  180.00   0.0  0
 826  CONST_42  C11  N10  C08  C05  180.00   0.0  0
 826  CONST_44  HC4  C04  C03  C02  180.00   0.0  0
 826  CONST_45  HC6  C06  C07  C02  180.00   0.0  0
 826  CONST_46  HC7  C07  C02  C03  180.00   0.0  0
 826  CONST_47  HC3  C03  C04  C05  180.00   0.0  0
 826  CONST_48  H19  C19  C18  C13    0.00   0.0  0
 826  CONST_49  H22  C22  C17  N16    0.00   0.0  0
 826  CONST_50  H21  C21  C22  C17  180.00   0.0  0
 826  CONST_51  H20  C20  C19  C18  180.00   0.0  0
 826  CONST_52  H26  C26  C25  C24  180.00   0.0  0
 826  CONST_53  H29  C29  C30  C24  180.00   0.0  0
 826  CONST_54  H30  C30  C24  C25  180.00   0.0  0
 826  CONST_55  H25  C25  C26  C27  180.00   0.0  0
 826  CONST_56  C11  N10  C08  O09    0.00   0.0  0
 826  Var_01    C13  C12  C11  N10  -48.07  30.0  1
 826  Var_02    C13  C14  C15  N10   10.87  30.0  1
 826  Var_03    C14  C15  N10  C11  -44.41  30.0  1
 826  Var_04    C14  C13  C12  C11   16.24  30.0  1
 826  Var_05    C15  N10  C11  C12   66.86  30.0  1
 826  Var_06    N10  C08  C05  C04   43.84  30.0  2
 826  Var_07    C24  C23  N16  C14  -68.87  30.0  2
 826  Var_08    C25  C24  C23  N16  131.89  30.0  2

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
 826  plan-1  O01  0.020
 826  plan-1  C02  0.020
 826  plan-1  C03  0.020
 826  plan-1  C04  0.020
 826  plan-1  C05  0.020
 826  plan-1  C06  0.020
 826  plan-1  C07  0.020
 826  plan-1  C08  0.020
 826  plan-1  HC3  0.020
 826  plan-1  HC4  0.020
 826  plan-1  HC6  0.020
 826  plan-1  HC7  0.020
 826  plan-2  C23  0.020
 826  plan-2  C24  0.020
 826  plan-2  C25  0.020
 826  plan-2  C26  0.020
 826  plan-2  C27  0.020
 826  plan-2  O28  0.020
 826  plan-2  C29  0.020
 826  plan-2  C30  0.020
 826  plan-2  H25  0.020
 826  plan-2  H26  0.020
 826  plan-2  H29  0.020
 826  plan-2  H30  0.020
 826  plan-3  C12  0.020
 826  plan-3  C13  0.020
 826  plan-3  C14  0.020
 826  plan-3  C15  0.020
 826  plan-3  N16  0.020
 826  plan-3  C17  0.020
 826  plan-3  C18  0.020
 826  plan-3  C19  0.020
 826  plan-3  C20  0.020
 826  plan-3  C21  0.020
 826  plan-3  C22  0.020
 826  plan-3  C23  0.020
 826  plan-3  H19  0.020
 826  plan-3  H20  0.020
 826  plan-3  H21  0.020
 826  plan-3  H22  0.020
 826  plan-4  C05  0.020
 826  plan-4  C08  0.020
 826  plan-4  O09  0.020
 826  plan-4  N10  0.020
 826  plan-4  C11  0.020
 826  plan-4  C15  0.020

