# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:25:43 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Cc2cn[nH]c2c3[nH]c4ccccc4c3C1
#
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
 4TT  4TT  4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,2-b]indole  ligand  30  17  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4TT
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
 4TT  C5    C  CR56  0   0.068  -1.8155  -0.4652   0.0460
 4TT  C6    C  CH2   0  -0.528   0.0971  -2.2065   0.0933
 4TT  C7    C  CR5   0  -0.204   2.7189  -0.3132   0.1374
 4TT  C10   C  CR16  0  -0.365  -2.9922  -1.2243   0.0733
 4TT  C13   C  CR15  0  -0.119   3.8784   0.4756   0.0652
 4TT  C15   C  CR16  0  -0.314  -3.1330   1.6066  -0.0098
 4TT  C17   C  CR16  0  -0.285  -4.2771   0.8321   0.0185
 4TT  N4    N  NR15  0  -0.775  -0.6384   1.4313  -0.0157
 4TT  C9    C  CR56  0   0.333  -1.9086   0.9414   0.0052
 4TT  C16   C  CR16  0  -0.266  -4.2087  -0.5709   0.0596
 4TT  C1    C  CR5   0   0.346   0.2590   0.3864   0.0132
 4TT  C3    C  CR5   0   0.411   1.6858   0.6016   0.0147
 4TT  N8    N  NR15  0  -0.532   2.2746   1.8143  -0.1110
 4TT  N14   N  N     0  -0.261   3.5987   1.7578  -0.0826
 4TT  C2    C  CR5   0  -0.054  -0.4266  -0.8058   0.0488
 4TT  C11   C  CH2   0  -0.450   1.4888  -2.4421  -0.4859
 4TT  C12   C  CH2   0  -0.526   2.6281  -1.7939   0.2981
 4TT  H6    H  HCH2  0   0.239   0.0771  -2.5725   1.1259
 4TT  H6A   H  HCH2  0   0.243  -0.6061  -2.8441  -0.4500
 4TT  H10   H  HCR6  0   0.244  -2.9522  -2.3061   0.1059
 4TT  H13   H  HCR5  0   0.259   4.9050   0.1427   0.1152
 4TT  H15   H  HCR6  0   0.259  -3.1883   2.6873  -0.0416
 4TT  H17   H  HCR6  0   0.251  -5.2453   1.3160   0.0084
 4TT  HN4   H  HNR5  0   0.406  -0.4127   2.4114  -0.0340
 4TT  H16   H  HCR6  0   0.247  -5.1258  -1.1455   0.0813
 4TT  HN8   H  HNR5  0   0.415   1.8328   2.7111  -0.2341
 4TT  H11   H  HCH2  0   0.242   1.6579  -3.5208  -0.5002
 4TT  H11A  H  HCH2  0   0.228   1.5217  -2.1119  -1.5277
 4TT  H12   H  HCH2  0   0.249   3.5762  -2.2320  -0.0221
 4TT  H12A  H  HCH2  0   0.240   2.5239  -2.0542   1.3568

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
 4TT  C5   C10   aromatic  1.401  0.020  1.401
 4TT  C5   C9    aromatic  1.410  0.020  1.410
 4TT  C5   C2    aromatic  1.430  0.020  1.430
 4TT  C6   C2    single    1.496  0.020  1.496
 4TT  C6   C11   single    1.526  0.020  1.526
 4TT  C7   C13   aromatic  1.404  0.020  1.404
 4TT  C7   C3    aromatic  1.385  0.020  1.385
 4TT  C7   C12   single    1.492  0.020  1.492
 4TT  C10  C16   aromatic  1.381  0.020  1.381
 4TT  C13  N14   aromatic  1.321  0.020  1.321
 4TT  C15  C17   aromatic  1.382  0.020  1.382
 4TT  C15  C9    aromatic  1.393  0.020  1.393
 4TT  C17  C16   aromatic  1.405  0.020  1.405
 4TT  N4   C9    aromatic  1.362  0.020  1.362
 4TT  N4   C1    aromatic  1.378  0.020  1.378
 4TT  C1   C3    aromatic  1.443  0.020  1.443
 4TT  C1   C2    aromatic  1.376  0.020  1.376
 4TT  C3   N8    aromatic  1.354  0.020  1.354
 4TT  N8   N14   aromatic  1.326  0.020  1.326
 4TT  C11  C12   single    1.527  0.020  1.527
 4TT  C6   H6    single    0.970  0.020  1.090
 4TT  C6   H6A   single    0.970  0.020  1.090
 4TT  C10  H10   single    0.930  0.020  1.080
 4TT  C13  H13   single    0.930  0.020  1.080
 4TT  C15  H15   single    0.930  0.020  1.080
 4TT  C17  H17   single    0.930  0.020  1.080
 4TT  N4   HN4   single    0.860  0.020  1.020
 4TT  C16  H16   single    0.930  0.020  1.080
 4TT  N8   HN8   single    0.860  0.020  1.020
 4TT  C11  H11   single    0.970  0.020  1.090
 4TT  C11  H11A  single    0.970  0.020  1.090
 4TT  C12  H12   single    0.970  0.020  1.090
 4TT  C12  H12A  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
 4TT  C2    C5   C9   107.56  3.000
 4TT  C2    C5   C10  133.38  3.000
 4TT  C9    C5   C10  119.06  3.000
 4TT  H6A   C6   H6   105.17  3.000
 4TT  H6A   C6   C11  107.93  3.000
 4TT  H6    C6   C11  108.83  3.000
 4TT  H6A   C6   C2   107.82  3.000
 4TT  H6    C6   C2   109.54  3.000
 4TT  C11   C6   C2   116.91  3.000
 4TT  C12   C7   C3   128.27  3.000
 4TT  C12   C7   C13  127.82  3.000
 4TT  C3    C7   C13  103.91  3.000
 4TT  H10   C10  C16  120.36  3.000
 4TT  H10   C10  C5   120.73  3.000
 4TT  C16   C10  C5   118.91  3.000
 4TT  H13   C13  N14  120.37  3.000
 4TT  H13   C13  C7   127.53  3.000
 4TT  N14   C13  C7   112.10  3.000
 4TT  H15   C15  C9   121.45  3.000
 4TT  H15   C15  C17  121.18  3.000
 4TT  C9    C15  C17  117.37  3.000
 4TT  H17   C17  C16  119.35  3.000
 4TT  H17   C17  C15  119.33  3.000
 4TT  C16   C17  C15  121.32  3.000
 4TT  HN4   N4   C1   126.38  3.000
 4TT  HN4   N4   C9   124.07  3.000
 4TT  C1    N4   C9   109.54  3.000
 4TT  N4    C9   C15  130.38  3.000
 4TT  N4    C9   C5   107.32  3.000
 4TT  C15   C9   C5   122.30  3.000
 4TT  H16   C16  C17  119.29  3.000
 4TT  H16   C16  C10  119.67  3.000
 4TT  C17   C16  C10  121.04  3.000
 4TT  C2    C1   C3   128.46  3.000
 4TT  C2    C1   N4   109.46  3.000
 4TT  C3    C1   N4   122.08  3.000
 4TT  N8    C3   C1   124.30  3.000
 4TT  N8    C3   C7   105.98  3.000
 4TT  C1    C3   C7   129.72  3.000
 4TT  HN8   N8   N14  118.60  3.000
 4TT  HN8   N8   C3   128.17  3.000
 4TT  N14   N8   C3   113.22  3.000
 4TT  N8    N14  C13  104.80  3.000
 4TT  C1    C2   C6   129.62  3.000
 4TT  C1    C2   C5   106.11  3.000
 4TT  C6    C2   C5   124.27  3.000
 4TT  H11A  C11  H11  106.33  3.000
 4TT  H11A  C11  C12  109.78  3.000
 4TT  H11   C11  C12  108.09  3.000
 4TT  H11A  C11  C6   110.03  3.000
 4TT  H11   C11  C6   107.38  3.000
 4TT  C12   C11  C6   114.84  3.000
 4TT  H12A  C12  H12  105.70  3.000
 4TT  H12A  C12  C11  108.92  3.000
 4TT  H12   C12  C11  109.07  3.000
 4TT  H12A  C12  C7   110.22  3.000
 4TT  H12   C12  C7   108.28  3.000
 4TT  C11   C12  C7   114.28  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
 4TT  CONST_01  C17  C16  C10  C5     0.00  0.0  0
 4TT  CONST_02  C17  C15  C9   C5     0.00  0.0  0
 4TT  CONST_03  C1   N4   C9   C5     0.00  0.0  0
 4TT  CONST_04  N8   N14  C13  C7     0.00  0.0  0
 4TT  CONST_05  C15  C9   C5   C10    0.00  0.0  0
 4TT  CONST_06  N4   C9   C5   C10  180.00  0.0  0
 4TT  CONST_07  C15  C17  C16  C10    0.00  0.0  0
 4TT  CONST_08  C3   N8   N14  C13    0.00  0.0  0
 4TT  CONST_09  C2   C5   C9   C15  180.00  0.0  0
 4TT  CONST_10  C1   N4   C9   C15  180.00  0.0  0
 4TT  CONST_11  N4   C9   C15  C17  180.00  0.0  0
 4TT  CONST_12  C2   C5   C9   N4     0.00  0.0  0
 4TT  CONST_13  C16  C10  C5   C9     0.00  0.0  0
 4TT  CONST_14  C16  C17  C15  C9     0.00  0.0  0
 4TT  CONST_15  C2   C5   C10  C16  180.00  0.0  0
 4TT  CONST_16  H16  C16  C10  C5   180.00  0.0  0
 4TT  CONST_17  H15  C15  C9   C5   180.00  0.0  0
 4TT  CONST_18  HN4  N4   C9   C5   180.00  0.0  0
 4TT  CONST_19  H17  C17  C16  C10  180.00  0.0  0
 4TT  CONST_20  HN8  N8   N14  C13  180.00  0.0  0
 4TT  CONST_21  H10  C10  C16  C17  180.00  0.0  0
 4TT  CONST_22  H13  C13  N14  N8   180.00  0.0  0

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
 4TT  plan-1  C5   0.020
 4TT  plan-1  C6   0.020
 4TT  plan-1  C10  0.020
 4TT  plan-1  C15  0.020
 4TT  plan-1  C17  0.020
 4TT  plan-1  N4   0.020
 4TT  plan-1  C9   0.020
 4TT  plan-1  C16  0.020
 4TT  plan-1  C1   0.020
 4TT  plan-1  C3   0.020
 4TT  plan-1  C2   0.020
 4TT  plan-1  H10  0.020
 4TT  plan-1  H15  0.020
 4TT  plan-1  H17  0.020
 4TT  plan-1  HN4  0.020
 4TT  plan-1  H16  0.020
 4TT  plan-2  C7   0.020
 4TT  plan-2  C13  0.020
 4TT  plan-2  C1   0.020
 4TT  plan-2  C3   0.020
 4TT  plan-2  N8   0.020
 4TT  plan-2  N14  0.020
 4TT  plan-2  C12  0.020
 4TT  plan-2  H13  0.020
 4TT  plan-2  HN8  0.020

