# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 03:55:00 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(cc1C3=CCN(C)CCC3)N=C(N)C24CCC4
#
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
 H30  H30  5'-methoxy-6'-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)spiro[cyclobutane-1,3'-indole]-2'-amine  ligand  48  23  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H30
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
 H30  N1   N  NH2   0  -0.839   3.5629  17.2438  55.8045
 H30  C6   C  CR5   0   0.472   3.0232  16.1765  56.4004
 H30  C1   C  C     0  -0.263   1.9343  16.3278  57.4399
 H30  C3   C  C     0  -0.414   2.1895  17.2447  58.6681
 H30  C4   C  C     0  -0.453   0.7470  17.7661  58.5547
 H30  C2   C  C     0  -0.412   0.6920  17.2027  57.1244
 H30  N2   N  N     0  -0.517   3.3643  14.9530  56.1422
 H30  C7   C  CR56  0   0.215   2.5554  14.1479  56.9518
 H30  C8   C  CR16  0  -0.364   2.5610  12.7643  57.0339
 H30  C19  C  CR6   0  -0.084   1.6863  12.1169  57.9065
 H30  C11  C  CR6   0   0.346   0.7973  12.8748  58.6845
 H30  O1   O  O2    0  -0.470  -0.0444  12.1650  59.4741
 H30  C10  C  CH3   0  -0.435  -0.9341  12.8650  60.3131
 H30  C9   C  CR16  0  -0.484   0.7934  14.2702  58.6076
 H30  C5   C  CR56  0   0.178   1.6781  14.8860  57.7431
 H30  C12  C  C     0   0.101   1.7141  10.6360  58.0192
 H30  C14  C  C1    0  -0.267   1.3100   9.8918  56.9889
 H30  C15  C  CH2   0  -0.317   1.3908   8.3964  56.8487
 H30  N3   N  NT    0  -0.412   2.4715   7.7857  57.6006
 H30  C16  C  CH3   0  -0.518   2.9684   6.5828  56.9710
 H30  C17  C  CH2   0  -0.265   2.1481   7.5356  58.9902
 H30  C18  C  CH2   0  -0.482   1.5751   8.7500  59.7074
 H30  C13  C  CH2   0  -0.485   2.2378  10.0678  59.3171
 H30  H1   H  HNH2  0   0.396   4.3316  17.1347  55.1651
 H30  H2   H  HNH2  0   0.408   3.3297  18.1788  56.0887
 H30  H3   H  H     0   0.248   2.4833  16.7384  59.5869
 H30  H4   H  H     0   0.245   2.9250  18.0203  58.4480
 H30  H5   H  H     0   0.241   0.6001  18.8391  58.6687
 H30  H6   H  H     0   0.241   0.0639  17.2530  59.2319
 H30  H7   H  H     0   0.244   0.9143  17.9642  56.3750
 H30  H8   H  H     0   0.248  -0.2040  16.6646  56.8167
 H30  H9   H  HCR6  0   0.234   3.2485  12.1766  56.4377
 H30  H10  H  HCH3  0   0.256  -1.4914  12.1150  60.8700
 H30  H11  H  HCH3  0   0.222  -0.4109  13.5108  61.0243
 H30  H12  H  HCH3  0   0.222  -1.6431  13.4753  59.7459
 H30  H13  H  HCR6  0   0.269   0.1097  14.8632  59.2021
 H30  H14  H  H     0   0.231   0.9006  10.4043  56.1232
 H30  H15  H  HCH2  0   0.240   1.5655   8.1924  55.7895
 H30  H16  H  HCH2  0   0.211   0.4123   7.9332  57.0682
 H30  H18  H  HCH3  0   0.229   3.8245   6.2024  57.5308
 H30  H19  H  HCH3  0   0.189   2.2245   5.7725  56.9145
 H30  H20  H  HCH3  0   0.231   3.3062   6.7968  55.9560
 H30  H21  H  HCH2  0   0.192   1.4422   6.6931  59.1002
 H30  H22  H  HCH2  0   0.222   3.0726   7.2305  59.4902
 H30  H23  H  HCH2  0   0.227   0.5002   8.8322  59.5259
 H30  H24  H  HCH2  0   0.242   1.6842   8.5844  60.7816
 H30  H25  H  HCH2  0   0.239   3.3248   9.9462  59.2543
 H30  H26  H  HCH2  0   0.242   2.0733  10.7982  60.1103

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
 H30  C16  N3   single    1.446  0.020  1.446
 H30  N1   C6   single    1.336  0.020  1.336
 H30  C2   C1   single    1.552  0.020  1.552
 H30  C2   C4   single    1.538  0.020  1.538
 H30  N2   C6   double    1.296  0.020  1.296
 H30  N2   C7   single    1.399  0.020  1.399
 H30  C6   C1   single    1.513  0.020  1.513
 H30  N3   C15  single    1.451  0.020  1.451
 H30  N3   C17  single    1.448  0.020  1.448
 H30  C7   C8   aromatic  1.386  0.020  1.386
 H30  C7   C5   aromatic  1.393  0.020  1.393
 H30  C1   C5   single    1.495  0.020  1.495
 H30  C1   C3   single    1.554  0.020  1.554
 H30  C15  C14  single    1.504  0.020  1.504
 H30  C8   C19  aromatic  1.395  0.020  1.395
 H30  C14  C12  double    1.334  0.020  1.334
 H30  C4   C3   single    1.538  0.020  1.538
 H30  C5   C9   aromatic  1.382  0.020  1.382
 H30  C19  C12  single    1.486  0.020  1.486
 H30  C19  C11  aromatic  1.404  0.020  1.404
 H30  C12  C13  single    1.510  0.020  1.510
 H30  C9   C11  aromatic  1.397  0.020  1.397
 H30  C17  C18  single    1.522  0.020  1.522
 H30  C11  O1   single    1.355  0.020  1.355
 H30  C13  C18  single    1.526  0.020  1.526
 H30  O1   C10  single    1.409  0.020  1.409
 H30  N1   H1   single    0.860  0.020  1.020
 H30  N1   H2   single    0.860  0.020  1.020
 H30  C3   H3   single    0.970  0.020  1.090
 H30  C3   H4   single    0.970  0.020  1.090
 H30  C4   H5   single    0.970  0.020  1.090
 H30  C4   H6   single    0.970  0.020  1.090
 H30  C2   H7   single    0.970  0.020  1.090
 H30  C2   H8   single    0.970  0.020  1.090
 H30  C8   H9   single    0.930  0.020  1.080
 H30  C10  H10  single    0.970  0.020  1.090
 H30  C10  H11  single    0.970  0.020  1.090
 H30  C10  H12  single    0.970  0.020  1.090
 H30  C9   H13  single    0.930  0.020  1.080
 H30  C14  H14  single    0.930  0.020  1.080
 H30  C15  H15  single    0.970  0.020  1.090
 H30  C15  H16  single    0.970  0.020  1.090
 H30  C16  H18  single    0.970  0.020  1.090
 H30  C16  H19  single    0.970  0.020  1.090
 H30  C16  H20  single    0.970  0.020  1.090
 H30  C17  H21  single    0.970  0.020  1.090
 H30  C17  H22  single    0.970  0.020  1.090
 H30  C18  H23  single    0.970  0.020  1.090
 H30  C18  H24  single    0.970  0.020  1.090
 H30  C13  H25  single    0.970  0.020  1.090
 H30  C13  H26  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
 H30  H2   N1   H1   117.27  3.000
 H30  H2   N1   C6   121.57  3.000
 H30  H1   N1   C6   120.37  3.000
 H30  N2   C6   C1   114.88  3.000
 H30  C1   C6   N1   121.14  3.000
 H30  N2   C6   N1   123.98  3.000
 H30  C5   C1   C2   116.59  3.000
 H30  C5   C1   C3   115.90  3.000
 H30  C2   C1   C3    87.68  3.000
 H30  C3   C1   C6   118.94  3.000
 H30  C5   C1   C6    99.57  3.000
 H30  C2   C1   C6   119.53  3.000
 H30  H4   C3   H3   108.58  3.000
 H30  H4   C3   C4   112.11  3.000
 H30  H3   C3   C4   118.21  3.000
 H30  H4   C3   C1   111.75  3.000
 H30  H3   C3   C1   115.89  3.000
 H30  C4   C3   C1    89.29  3.000
 H30  H6   C4   H5   108.31  3.000
 H30  H6   C4   C2   112.51  3.000
 H30  H5   C4   C2   116.96  3.000
 H30  H6   C4   C3   112.48  3.000
 H30  H5   C4   C3   116.92  3.000
 H30  C2   C4   C3    88.74  3.000
 H30  H8   C2   H7   108.55  3.000
 H30  H8   C2   C4   118.23  3.000
 H30  H7   C2   C4   112.06  3.000
 H30  H8   C2   C1   115.94  3.000
 H30  H7   C2   C1   111.71  3.000
 H30  C4   C2   C1    89.36  3.000
 H30  C7   N2   C6   106.01  3.000
 H30  C5   C7   C8   119.86  3.000
 H30  C5   C7   N2   112.82  3.000
 H30  C8   C7   N2   127.32  3.000
 H30  H9   C8   C19  119.37  3.000
 H30  H9   C8   C7   120.77  3.000
 H30  C19  C8   C7   119.85  3.000
 H30  C12  C19  C11  120.54  3.000
 H30  C11  C19  C8   119.56  3.000
 H30  C12  C19  C8   119.90  3.000
 H30  C9   C11  O1   123.61  3.000
 H30  O1   C11  C19  115.70  3.000
 H30  C9   C11  C19  120.69  3.000
 H30  C10  O1   C11  118.62  3.000
 H30  H12  C10  H11  108.52  3.000
 H30  H12  C10  H10  108.54  3.000
 H30  H11  C10  H10  108.62  3.000
 H30  H12  C10  O1   112.19  3.000
 H30  H11  C10  O1   112.24  3.000
 H30  H10  C10  O1   106.61  3.000
 H30  H13  C9   C5   120.24  3.000
 H30  H13  C9   C11  121.22  3.000
 H30  C5   C9   C11  118.53  3.000
 H30  C9   C5   C7   121.50  3.000
 H30  C9   C5   C1   131.78  3.000
 H30  C7   C5   C1   106.72  3.000
 H30  C13  C12  C14  123.99  3.000
 H30  C13  C12  C19  116.53  3.000
 H30  C14  C12  C19  119.47  3.000
 H30  H14  C14  C15  114.53  3.000
 H30  H14  C14  C12  117.82  3.000
 H30  C15  C14  C12  127.62  3.000
 H30  H16  C15  H15  104.83  3.000
 H30  H16  C15  N3   112.35  3.000
 H30  H15  C15  N3   107.73  3.000
 H30  H16  C15  C14  110.54  3.000
 H30  H15  C15  C14  106.54  3.000
 H30  N3   C15  C14  114.21  3.000
 H30  C17  N3   C16  110.55  3.000
 H30  C17  N3   C15  113.79  3.000
 H30  C16  N3   C15  112.36  3.000
 H30  H20  C16  H19  107.80  3.000
 H30  H20  C16  H18  107.62  3.000
 H30  H19  C16  H18  107.44  3.000
 H30  H20  C16  N3   110.39  3.000
 H30  H19  C16  N3   113.72  3.000
 H30  H18  C16  N3   109.65  3.000
 H30  H22  C17  H21  106.36  3.000
 H30  H22  C17  C18  108.97  3.000
 H30  H21  C17  C18  108.73  3.000
 H30  H22  C17  N3   107.32  3.000
 H30  H21  C17  N3   111.71  3.000
 H30  C18  C17  N3   113.47  3.000
 H30  H24  C18  H23  105.84  3.000
 H30  H24  C18  C13  109.82  3.000
 H30  H23  C18  C13  108.64  3.000
 H30  H24  C18  C17  107.75  3.000
 H30  H23  C18  C17  110.60  3.000
 H30  C13  C18  C17  113.89  3.000
 H30  H26  C13  H25  105.40  3.000
 H30  H26  C13  C18  109.08  3.000
 H30  H25  C13  C18  110.47  3.000
 H30  H26  C13  C12  108.71  3.000
 H30  H25  C13  C12  109.66  3.000
 H30  C18  C13  C12  113.21  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
 H30  CONST_01  C11  C19  C8   C7      0.00   0.0  0
 H30  CONST_02  C11  C9   C5   C7      0.00   0.0  0
 H30  CONST_03  C9   C5   C7   C8      0.00   0.0  0
 H30  CONST_04  C9   C11  C19  C8      0.00   0.0  0
 H30  CONST_05  C5   C7   C8   C19     0.00   0.0  0
 H30  CONST_06  C5   C9   C11  C19     0.00   0.0  0
 H30  CONST_07  C12  C19  C8   C7    180.00   0.0  0
 H30  CONST_08  C12  C19  C11  C9    180.00   0.0  0
 H30  CONST_09  C7   N2   C6   C1      0.00   0.0  0
 H30  CONST_10  O1   C11  C19  C8    180.00   0.0  0
 H30  CONST_11  C12  C19  C11  O1      0.00   0.0  0
 H30  CONST_12  C5   C9   C11  O1    180.00   0.0  0
 H30  CONST_13  C7   N2   C6   N1    180.00   0.0  0
 H30  CONST_14  H13  C9   C5   C1      0.00   0.0  0
 H30  CONST_15  H9   C8   C7   N2      0.00   0.0  0
 H30  CONST_16  H1   N1   C6   C1    180.00   0.0  0
 H30  CONST_17  H2   N1   C6   C1      0.00   0.0  0
 H30  Var_01    C4   C2   C1   C6   -138.86  30.0  3
 H30  Var_02    C4   C3   C1   C6    139.38  30.0  3
 H30  Var_03    C3   C4   C2   C1     16.77  30.0  1
 H30  Var_04    C9   C11  O1   C10    -3.04  30.0  2
 H30  Var_05    H10  C10  O1   C11  -178.60  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
 H30  plan-1  N1   0.020
 H30  plan-1  C6   0.020
 H30  plan-1  C1   0.020
 H30  plan-1  C3   0.020
 H30  plan-1  C2   0.020
 H30  plan-1  N2   0.020
 H30  plan-1  C7   0.020
 H30  plan-1  C8   0.020
 H30  plan-1  C19  0.020
 H30  plan-1  C11  0.020
 H30  plan-1  O1   0.020
 H30  plan-1  C9   0.020
 H30  plan-1  C5   0.020
 H30  plan-1  C12  0.020
 H30  plan-1  H1   0.020
 H30  plan-1  H2   0.020
 H30  plan-1  H9   0.020
 H30  plan-1  H13  0.020

