# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:43:08 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13
#
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
 30M  30M  N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide  ligand  43  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_30M
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
 30M  C2   C  CR5   0   0.380  -1.7286   0.9428  -0.4188
 30M  C3   C  CH2   0  -0.528  -1.3934   2.3832  -0.5497
 30M  C4   C  CH2   0  -0.281  -2.7018   3.1488  -0.7062
 30M  C6   C  C     0   0.452  -3.9545   1.4272   0.5446
 30M  O20  O  O     0  -0.514   6.3501   0.1457   1.7684
 30M  C19  C  C     0   0.521   6.3794   0.1279   0.5434
 30M  C22  C  CH3   0  -0.776   7.6761   0.2054  -0.2234
 30M  N18  N  NH1   0  -0.634   5.2664   0.0456  -0.1993
 30M  C17  C  CH2   0  -0.231   3.9409  -0.0161   0.3793
 30M  C16  C  CH2   0  -0.485   2.8798  -0.0070  -0.7078
 30M  C15  C  CH2   0  -0.437   1.4756  -0.0585  -0.1217
 30M  N1   N  NR5   0  -0.593  -0.9306  -0.1137  -0.7063
 30M  C7   C  CR5   0  -0.204  -2.9283   0.5031   0.0861
 30M  O21  O  O     0  -0.496  -4.9594   1.0718   1.1543
 30M  N5   N  NH1   0  -0.650  -3.6840   2.7318   0.2800
 30M  C8   C  CR56  0   0.095  -2.8713  -0.9256   0.1276
 30M  C9   C  CR56  0   0.335  -1.6011  -1.2750  -0.3776
 30M  C10  C  CR16  0  -0.309  -1.1861  -2.5976  -0.4931
 30M  C11  C  CR16  0  -0.282  -2.0736  -3.5810  -0.0930
 30M  C12  C  CR16  0  -0.263  -3.3406  -3.2545   0.4101
 30M  C13  C  CR16  0  -0.376  -3.7482  -1.9380   0.5253
 30M  H1   H  HCH2  0   0.275  -0.8538   2.7201   0.3415
 30M  H2   H  HCH2  0   0.277  -0.7514   2.5868  -1.4079
 30M  H3   H  HCH2  0   0.265  -2.5256   4.2149  -0.5780
 30M  H4   H  HCH2  0   0.240  -3.0840   2.9978  -1.7216
 30M  H5   H  HCH3  0   0.263   8.3395  -0.5955   0.1018
 30M  H6   H  HCH3  0   0.247   7.5514   0.1354  -1.3021
 30M  H7   H  HCH3  0   0.265   8.1729   1.1487   0.0046
 30M  H8   H  HNH1  0   0.401   5.3490   0.0300  -1.2026
 30M  H9   H  HCH2  0   0.232   3.8390  -0.9193   0.9884
 30M  H10  H  HCH2  0   0.233   3.7916   0.8340   1.0503
 30M  H11  H  HCH2  0   0.240   2.9889   0.8942  -1.3196
 30M  H12  H  HCH2  0   0.239   3.0302  -0.8603  -1.3768
 30M  H13  H  HCH2  0   0.241   1.3608  -0.9557   0.4936
 30M  H14  H  HCH2  0   0.239   1.3183   0.7986   0.5399
 30M  H15  H  HCH2  0   0.270   0.5136   0.8488  -1.8277
 30M  H16  H  HCH2  0   0.267   0.5669  -0.8933  -1.8984
 30M  H17  H  HNH1  0   0.395  -4.4166   3.3900   0.4988
 30M  H18  H  HCR6  0   0.263  -0.2079  -2.8601  -0.8754
 30M  H19  H  HCR6  0   0.253  -1.7818  -4.6202  -0.1692
 30M  H20  H  HCR6  0   0.249  -4.0091  -4.0498   0.7144
 30M  H21  H  HCR6  0   0.244  -4.7256  -1.6923   0.9172
 30M  C14  C  CH2   0  -0.324   0.4213  -0.0513  -1.2195

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
 30M  O21  C6   double    1.228  0.020  1.228
 30M  N5   C6   single    1.358  0.020  1.358
 30M  N5   C4   single    1.453  0.020  1.453
 30M  C6   C7   single    1.455  0.020  1.455
 30M  C4   C3   single    1.524  0.020  1.524
 30M  C7   C8   aromatic  1.430  0.020  1.430
 30M  C7   C2   aromatic  1.374  0.020  1.374
 30M  C13  C8   aromatic  1.397  0.020  1.397
 30M  C13  C12  aromatic  1.383  0.020  1.383
 30M  C8   C9   aromatic  1.411  0.020  1.411
 30M  C3   C2   single    1.485  0.020  1.485
 30M  C12  C11  aromatic  1.402  0.020  1.402
 30M  C2   N1   aromatic  1.355  0.020  1.355
 30M  C9   N1   aromatic  1.381  0.020  1.381
 30M  C9   C10  aromatic  1.391  0.020  1.391
 30M  N1   C14  single    1.447  0.020  1.447
 30M  C11  C10  aromatic  1.384  0.020  1.384
 30M  C14  C15  single    1.522  0.020  1.522
 30M  C16  C15  single    1.522  0.020  1.522
 30M  C16  C17  single    1.519  0.020  1.519
 30M  C17  N18  single    1.448  0.020  1.448
 30M  O20  C19  double    1.226  0.020  1.226
 30M  N18  C19  single    1.341  0.020  1.341
 30M  C19  C22  single    1.508  0.020  1.508
 30M  C3   H1   single    0.970  0.020  1.090
 30M  C3   H2   single    0.970  0.020  1.090
 30M  C4   H3   single    0.970  0.020  1.090
 30M  C4   H4   single    0.970  0.020  1.090
 30M  C22  H5   single    0.970  0.020  1.090
 30M  C22  H6   single    0.970  0.020  1.090
 30M  C22  H7   single    0.970  0.020  1.090
 30M  N18  H8   single    0.860  0.020  1.020
 30M  C17  H9   single    0.970  0.020  1.090
 30M  C17  H10  single    0.970  0.020  1.090
 30M  C16  H11  single    0.970  0.020  1.090
 30M  C16  H12  single    0.970  0.020  1.090
 30M  C15  H13  single    0.970  0.020  1.090
 30M  C15  H14  single    0.970  0.020  1.090
 30M  C14  H15  single    0.970  0.020  1.090
 30M  C14  H16  single    0.970  0.020  1.090
 30M  N5   H17  single    0.890  0.020  1.040
 30M  C10  H18  single    0.930  0.020  1.080
 30M  C11  H19  single    0.930  0.020  1.080
 30M  C12  H20  single    0.930  0.020  1.080
 30M  C13  H21  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
 30M  C7   C2   N1   110.05  3.000
 30M  N1   C2   C3   127.21  3.000
 30M  C7   C2   C3   122.69  3.000
 30M  H2   C3   H1   107.03  3.000
 30M  H2   C3   C4   109.31  3.000
 30M  H1   C3   C4   110.61  3.000
 30M  H2   C3   C2   112.54  3.000
 30M  H1   C3   C2   109.76  3.000
 30M  C4   C3   C2   107.61  3.000
 30M  H4   C4   H3   107.51  3.000
 30M  H4   C4   N5   110.72  3.000
 30M  H3   C4   N5   108.10  3.000
 30M  H4   C4   C3   108.99  3.000
 30M  H3   C4   C3   109.94  3.000
 30M  N5   C4   C3   111.50  3.000
 30M  N5   C6   O21  122.52  3.000
 30M  N5   C6   C7   114.09  3.000
 30M  O21  C6   C7   123.35  3.000
 30M  N18  C19  C22  115.80  3.000
 30M  C22  C19  O20  121.87  3.000
 30M  N18  C19  O20  122.33  3.000
 30M  H7   C22  H6   108.38  3.000
 30M  H7   C22  H5   107.22  3.000
 30M  H6   C22  H5   108.56  3.000
 30M  H7   C22  C19  109.27  3.000
 30M  H6   C22  C19  113.71  3.000
 30M  H5   C22  C19  109.50  3.000
 30M  H8   N18  C17  118.21  3.000
 30M  H8   N18  C19  119.01  3.000
 30M  C17  N18  C19  122.78  3.000
 30M  H10  C17  H9   106.70  3.000
 30M  H10  C17  C16  109.83  3.000
 30M  H9   C17  C16  109.77  3.000
 30M  H10  C17  N18  109.71  3.000
 30M  H9   C17  N18  110.06  3.000
 30M  C16  C17  N18  110.69  3.000
 30M  H12  C16  H11  106.65  3.000
 30M  H12  C16  C15  109.61  3.000
 30M  H11  C16  C15  109.57  3.000
 30M  H12  C16  C17  109.67  3.000
 30M  H11  C16  C17  109.59  3.000
 30M  C15  C16  C17  111.63  3.000
 30M  H14  C15  H13  106.70  3.000
 30M  H14  C15  C14  109.44  3.000
 30M  H13  C15  C14  109.69  3.000
 30M  H14  C15  C16  109.81  3.000
 30M  H13  C15  C16  109.94  3.000
 30M  C14  C15  C16  111.17  3.000
 30M  C9   N1   C14  125.05  3.000
 30M  C14  N1   C2   126.29  3.000
 30M  C9   N1   C2   108.62  3.000
 30M  C8   C7   C6   130.79  3.000
 30M  C8   C7   C2   107.18  3.000
 30M  C6   C7   C2   121.90  3.000
 30M  H17  N5   C6   116.09  3.000
 30M  H17  N5   C4   116.79  3.000
 30M  C6   N5   C4   122.85  3.000
 30M  C13  C8   C9   119.18  3.000
 30M  C9   C8   C7   105.84  3.000
 30M  C13  C8   C7   134.98  3.000
 30M  C10  C9   C8   122.26  3.000
 30M  C10  C9   N1   129.43  3.000
 30M  C8   C9   N1   108.31  3.000
 30M  H18  C10  C11  120.62  3.000
 30M  H18  C10  C9   121.96  3.000
 30M  C11  C10  C9   117.41  3.000
 30M  H19  C11  C12  119.52  3.000
 30M  H19  C11  C10  119.28  3.000
 30M  C12  C11  C10  121.20  3.000
 30M  H20  C12  C13  119.60  3.000
 30M  H20  C12  C11  119.20  3.000
 30M  C13  C12  C11  121.20  3.000
 30M  H21  C13  C12  120.85  3.000
 30M  H21  C13  C8   120.39  3.000
 30M  C12  C13  C8   118.76  3.000
 30M  H16  C14  H15  106.18  3.000
 30M  H16  C14  N1   108.17  3.000
 30M  H15  C14  N1   108.20  3.000
 30M  H16  C14  C15  110.65  3.000
 30M  H15  C14  C15  110.34  3.000
 30M  N1   C14  C15  113.02  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
 30M  CONST_01  C13  C8   C7   C2    180.00   0.0  0
 30M  CONST_02  C9   C8   C7   C2      0.00   0.0  0
 30M  CONST_03  C8   C9   N1   C2      0.00   0.0  0
 30M  CONST_04  C10  C9   N1   C2    180.00   0.0  0
 30M  CONST_05  C8   C7   C2   N1      0.00   0.0  0
 30M  CONST_06  C7   C8   C9   N1      0.00   0.0  0
 30M  CONST_07  C13  C8   C9   N1    180.00   0.0  0
 30M  CONST_08  C11  C10  C9   N1    180.00   0.0  0
 30M  CONST_09  C12  C13  C8   C7    180.00   0.0  0
 30M  CONST_10  C10  C9   C8   C7    180.00   0.0  0
 30M  CONST_11  C9   N1   C2   C7      0.00   0.0  0
 30M  CONST_12  C11  C12  C13  C8      0.00   0.0  0
 30M  CONST_13  C11  C10  C9   C8      0.00   0.0  0
 30M  CONST_14  C12  C13  C8   C9      0.00   0.0  0
 30M  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 30M  CONST_16  C13  C8   C9   C10     0.00   0.0  0
 30M  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 30M  CONST_19  C14  N1   C2   C3      0.00   0.0  0
 30M  CONST_20  C7   C2   N1   C14   180.00   0.0  0
 30M  CONST_21  C8   C9   N1   C14   180.00   0.0  0
 30M  CONST_22  C10  C9   N1   C14     0.00   0.0  0
 30M  CONST_24  H18  C10  C9   N1      0.00   0.0  0
 30M  CONST_25  H21  C13  C8   C7      0.00   0.0  0
 30M  CONST_26  H20  C12  C13  C8    180.00   0.0  0
 30M  CONST_27  H19  C11  C10  C9    180.00   0.0  0
 30M  CONST_28  H17  N5   C6   C7    180.00   0.0  0
 30M  CONST_29  C17  N18  C19  O20     0.00   0.0  0
 30M  CONST_30  C17  N18  C19  C22   180.00   0.0  0
 30M  CONST_31  H8   N18  C19  O20   180.00   0.0  0
 30M  Var_01    N5   C6   C7   C2      7.47  30.0  1
 30M  Var_02    N5   C4   C3   C2     47.26  30.0  1
 30M  Var_03    C6   N5   C4   C3    -47.27  30.0  1
 30M  Var_04    C7   C2   C3   C4    -27.03  30.0  1
 30M  Var_05    C15  C14  N1   C2     92.10  30.0  2
 30M  Var_06    N1   C14  C15  C16   179.39  30.0  1
 30M  Var_07    C16  C17  N18  C19   176.09  30.0  1
 30M  Var_08    C15  C16  C17  N18  -179.48  30.0  1
 30M  Var_09    C14  C15  C16  C17  -179.90  30.0  3
 30M  Var_10    H5   C22  C19  O20    55.86  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
 30M  plan-1  O20  0.020
 30M  plan-1  C19  0.020
 30M  plan-1  C22  0.020
 30M  plan-1  N18  0.020
 30M  plan-1  C17  0.020
 30M  plan-1  H8   0.020
 30M  plan-2  C2   0.020
 30M  plan-2  C3   0.020
 30M  plan-2  C6   0.020
 30M  plan-2  N1   0.020
 30M  plan-2  C7   0.020
 30M  plan-2  C8   0.020
 30M  plan-2  C9   0.020
 30M  plan-2  C10  0.020
 30M  plan-2  C11  0.020
 30M  plan-2  C12  0.020
 30M  plan-2  C13  0.020
 30M  plan-2  H18  0.020
 30M  plan-2  H19  0.020
 30M  plan-2  H20  0.020
 30M  plan-2  H21  0.020
 30M  plan-2  C14  0.020
 30M  plan-3  C4   0.020
 30M  plan-3  C6   0.020
 30M  plan-3  C7   0.020
 30M  plan-3  O21  0.020
 30M  plan-3  N5   0.020
 30M  plan-3  H17  0.020

