# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:29:56 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
#
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
 45R  45R  7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium  ligand  50  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_45R
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
 45R  C1    C  CH3   0  -0.443   3.0490   2.9356   2.0259
 45R  O2    O  O2    0  -0.460   2.0981   2.1511   1.3303
 45R  C3    C  CR6   0   0.429   2.5251   1.1399   0.5619
 45R  C4    C  CR16  0  -0.500   3.8654   0.8090   0.3980
 45R  C5    C  CR6   0   0.153   4.2512  -0.2732  -0.3971
 45R  C6    C  CR16  0  -0.367   3.2637  -1.0376  -1.0168
 45R  C7    C  CR16  0  -0.228   1.9289  -0.7194  -0.8392
 45R  C8    C  CR6   0  -0.206   1.5365   0.3670  -0.0666
 45R  C9    C  C     0   0.518   0.0940   0.7335   0.0384
 45R  O10   O  O     0  -0.454  -0.3159   1.8558  -0.1933
 45R  N11   N  NH1   0  -0.742  -0.6992  -0.3132   0.3890
 45R  C12   C  CR6   0   0.387  -2.0899  -0.3616   0.5210
 45R  C13   C  CR16  0  -0.347  -2.6264  -1.4845   1.1492
 45R  C14   C  CR16  0  -0.301  -3.9952  -1.6135   1.2961
 45R  C15   C  CR6   0   0.091  -4.8705  -0.6394   0.8295
 45R  C16   C  CH2   0  -0.570  -6.3537  -0.8123   1.0011
 45R  C17   C  CH2   0  -0.312  -7.1332  -0.9444  -0.2965
 45R  N18   N  NT2   1  -0.646  -7.3602   0.3609  -0.9787
 45R  C19   C  CH2   0  -0.313  -6.1577   1.0902  -1.4694
 45R  C20   C  CH2   0  -0.575  -5.2381   1.5540  -0.3505
 45R  C21   C  CR6   0   0.135  -4.3352   0.4826   0.1955
 45R  C22   C  CR16  0  -0.384  -2.9594   0.6197   0.0446
 45R  C23   C  CR5   0  -0.109   5.6655  -0.5908  -0.5644
 45R  C24   C  CR15  0  -0.117   6.7924   0.1604  -0.1612
 45R  N25   N  N     0  -0.259   7.9196  -0.4418  -0.4808
 45R  N26   N  NR15  0  -0.425   7.5470  -1.5668  -1.0801
 45R  C27   C  CR15  0  -0.001   6.2197  -1.7101  -1.1600
 45R  HN18  H  HNT2  0   0.480  -7.9776   0.1972  -1.7747
 45R  HN1A  H  HNT2  0   0.464  -7.8913   0.9753  -0.3587
 45R  HN26  H  HNR5  0   0.426   8.2446  -2.2129  -1.4143
 45R  H1    H  HCH3  0   0.233   3.7379   3.4405   1.3447
 45R  H1A   H  HCH3  0   0.265   2.4838   3.6855   2.5728
 45R  H1B   H  HCH3  0   0.233   3.6256   2.3401   2.7377
 45R  H4    H  HCR6  0   0.279   4.6273   1.3873   0.9018
 45R  H6    H  HCR6  0   0.251   3.5266  -1.8781  -1.6449
 45R  H7    H  HCR6  0   0.271   1.1767  -1.3186  -1.3380
 45R  HN11  H  HNH1  0   0.421  -0.2183  -1.1549   0.6696
 45R  H13   H  HCR6  0   0.271  -1.9721  -2.2627   1.5240
 45R  H14   H  HCR6  0   0.259  -4.3893  -2.4966   1.7843
 45R  H16   H  HCH2  0   0.295  -6.5422  -1.7256   1.5663
 45R  H16A  H  HCH2  0   0.276  -6.7812  -0.0025   1.6023
 45R  H17   H  HCH2  0   0.297  -6.6279  -1.5940  -1.0094
 45R  H17A  H  HCH2  0   0.309  -8.1245  -1.3489  -0.1036
 45R  H19   H  HCH2  0   0.298  -5.6458   0.4318  -2.1689
 45R  H19A  H  HCH2  0   0.310  -6.5411   1.9463  -2.0204
 45R  H20   H  HCH2  0   0.297  -4.6341   2.3622  -0.7632
 45R  H20A  H  HCH2  0   0.279  -5.8329   2.0080   0.4491
 45R  H22   H  HCR6  0   0.277  -2.5773   1.4977  -0.4516
 45R  H24   H  HCR5  0   0.261   6.8183   1.1157   0.3412
 45R  H27   H  HCR5  0   0.295   5.7731  -2.5781  -1.6165

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
 45R  C1   O2    single    1.415  0.020  1.415
 45R  C1   H1    single    0.970  0.020  1.090
 45R  C1   H1A   single    0.970  0.020  1.090
 45R  C1   H1B   single    0.970  0.020  1.090
 45R  O2   C3    single    1.340  0.020  1.340
 45R  C3   C4    aromatic  1.390  0.020  1.390
 45R  C3   C8    aromatic  1.403  0.020  1.403
 45R  C4   C5    aromatic  1.397  0.020  1.397
 45R  C4   H4    single    0.930  0.020  1.080
 45R  C5   C6    aromatic  1.394  0.020  1.394
 45R  C5   C23   single    1.459  0.020  1.459
 45R  C6   C7    aromatic  1.384  0.020  1.384
 45R  C6   H6    single    0.930  0.020  1.080
 45R  C7   C8    aromatic  1.390  0.020  1.390
 45R  C7   H7    single    0.930  0.020  1.080
 45R  C8   C9    single    1.492  0.020  1.492
 45R  C9   O10   double    1.217  0.020  1.217
 45R  C9   N11   single    1.359  0.020  1.359
 45R  N11  C12   single    1.398  0.020  1.398
 45R  N11  HN11  single    0.860  0.020  1.020
 45R  C12  C13   aromatic  1.394  0.020  1.394
 45R  C12  C22   aromatic  1.395  0.020  1.395
 45R  C13  C14   aromatic  1.383  0.020  1.383
 45R  C13  H13   single    0.930  0.020  1.080
 45R  C14  C15   aromatic  1.390  0.020  1.390
 45R  C14  H14   single    0.930  0.020  1.080
 45R  C15  C16   single    1.503  0.020  1.503
 45R  C15  C21   aromatic  1.396  0.020  1.396
 45R  C16  C17   single    1.519  0.020  1.519
 45R  C16  H16   single    0.970  0.020  1.090
 45R  C16  H16A  single    0.970  0.020  1.090
 45R  C17  N18   single    1.490  0.020  1.490
 45R  C17  H17   single    0.970  0.020  1.090
 45R  C17  H17A  single    0.970  0.020  1.090
 45R  N18  C19   single    1.490  0.020  1.490
 45R  N18  HN18  single    0.890  0.020  1.040
 45R  N18  HN1A  single    0.890  0.020  1.040
 45R  C19  C20   single    1.521  0.020  1.521
 45R  C19  H19   single    0.970  0.020  1.090
 45R  C19  H19A  single    0.970  0.020  1.090
 45R  C20  C21   single    1.504  0.020  1.504
 45R  C20  H20   single    0.970  0.020  1.090
 45R  C20  H20A  single    0.970  0.020  1.090
 45R  C21  C22   aromatic  1.391  0.020  1.391
 45R  C22  H22   single    0.930  0.020  1.080
 45R  C23  C24   aromatic  1.413  0.020  1.413
 45R  C23  C27   aromatic  1.384  0.020  1.384
 45R  C24  N25   aromatic  1.317  0.020  1.317
 45R  C24  H24   single    0.930  0.020  1.080
 45R  N25  N26   aromatic  1.328  0.020  1.328
 45R  N26  C27   aromatic  1.337  0.020  1.337
 45R  N26  HN26  single    0.860  0.020  1.020
 45R  C27  H27   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
 45R  H1B   C1   H1A   108.83  3.000
 45R  H1B   C1   H1    108.98  3.000
 45R  H1A   C1   H1    108.84  3.000
 45R  H1B   C1   O2    111.87  3.000
 45R  H1A   C1   O2    106.28  3.000
 45R  H1    C1   O2    111.92  3.000
 45R  C3    O2   C1    119.08  3.000
 45R  C8    C3   C4    119.69  3.000
 45R  C8    C3   O2    116.62  3.000
 45R  C4    C3   O2    123.67  3.000
 45R  H4    C4   C5    119.01  3.000
 45R  H4    C4   C3    119.82  3.000
 45R  C5    C4   C3    121.17  3.000
 45R  C23   C5   C6    121.08  3.000
 45R  C23   C5   C4    120.09  3.000
 45R  C6    C5   C4    118.82  3.000
 45R  H6    C6   C7    119.19  3.000
 45R  H6    C6   C5    120.80  3.000
 45R  C7    C6   C5    120.01  3.000
 45R  H7    C7   C8    119.50  3.000
 45R  H7    C7   C6    118.92  3.000
 45R  C8    C7   C6    121.57  3.000
 45R  C9    C8   C7    120.27  3.000
 45R  C9    C8   C3    120.95  3.000
 45R  C7    C8   C3    118.73  3.000
 45R  N11   C9   O10   124.24  3.000
 45R  N11   C9   C8    113.15  3.000
 45R  O10   C9   C8    122.59  3.000
 45R  HN11  N11  C12   114.77  3.000
 45R  HN11  N11  C9    115.84  3.000
 45R  C12   N11  C9    129.17  3.000
 45R  C22   C12  C13   118.73  3.000
 45R  C22   C12  N11   124.30  3.000
 45R  C13   C12  N11   116.96  3.000
 45R  H13   C13  C14   119.60  3.000
 45R  H13   C13  C12   120.13  3.000
 45R  C14   C13  C12   120.27  3.000
 45R  H14   C14  C15   119.56  3.000
 45R  H14   C14  C13   118.96  3.000
 45R  C15   C14  C13   121.48  3.000
 45R  C21   C15  C16   121.53  3.000
 45R  C21   C15  C14   118.31  3.000
 45R  C16   C15  C14   120.16  3.000
 45R  H16A  C16  H16   105.50  3.000
 45R  H16A  C16  C17   109.44  3.000
 45R  H16   C16  C17   106.33  3.000
 45R  H16A  C16  C15   111.27  3.000
 45R  H16   C16  C15   109.03  3.000
 45R  C17   C16  C15   114.75  3.000
 45R  H17A  C17  H17   108.49  3.000
 45R  H17A  C17  N18   105.54  3.000
 45R  H17   C17  N18   107.07  3.000
 45R  H17A  C17  C16   110.39  3.000
 45R  H17   C17  C16   111.90  3.000
 45R  N18   C17  C16   113.14  3.000
 45R  HN1A  N18  HN18  104.79  3.000
 45R  HN1A  N18  C19   108.97  3.000
 45R  HN18  N18  C19   108.06  3.000
 45R  HN1A  N18  C17   109.16  3.000
 45R  HN18  N18  C17   107.98  3.000
 45R  C19   N18  C17   117.17  3.000
 45R  H19A  C19  H19   108.44  3.000
 45R  H19A  C19  C20   110.23  3.000
 45R  H19   C19  C20   111.89  3.000
 45R  H19A  C19  N18   105.53  3.000
 45R  H19   C19  N18   107.17  3.000
 45R  C20   C19  N18   113.27  3.000
 45R  H20A  C20  H20   105.66  3.000
 45R  H20A  C20  C21   110.88  3.000
 45R  H20   C20  C21   109.45  3.000
 45R  H20A  C20  C19   109.59  3.000
 45R  H20   C20  C19   106.42  3.000
 45R  C21   C20  C19   114.39  3.000
 45R  C22   C21  C20   118.97  3.000
 45R  C22   C21  C15   120.54  3.000
 45R  C20   C21  C15   120.49  3.000
 45R  H22   C22  C21   118.73  3.000
 45R  H22   C22  C12   120.59  3.000
 45R  C21   C22  C12   120.68  3.000
 45R  C27   C23  C24   103.50  3.000
 45R  C27   C23  C5    127.85  3.000
 45R  C24   C23  C5    128.65  3.000
 45R  H24   C24  N25   119.79  3.000
 45R  H24   C24  C23   128.48  3.000
 45R  N25   C24  C23   111.73  3.000
 45R  N26   N25  C24   104.87  3.000
 45R  HN26  N26  C27   126.75  3.000
 45R  HN26  N26  N25   119.90  3.000
 45R  C27   N26  N25   113.34  3.000
 45R  H27   C27  N26   121.54  3.000
 45R  H27   C27  C23   131.90  3.000
 45R  N26   C27  C23   106.56  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
 45R  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 45R  CONST_02  C23   C5   C4   C3    180.00   0.0  0
 45R  CONST_03  C6    C7   C8   C3      0.00   0.0  0
 45R  CONST_04  C7    C8   C3   C4      0.00   0.0  0
 45R  CONST_05  C7    C6   C5   C4      0.00   0.0  0
 45R  CONST_06  C24   C23  C5   C4      0.00   0.0  0
 45R  CONST_07  C27   C23  C5   C4    180.00   0.0  0
 45R  CONST_08  C8    C3   C4   C5      0.00   0.0  0
 45R  CONST_09  C8    C7   C6   C5      0.00   0.0  0
 45R  CONST_10  N25   C24  C23  C5    180.00   0.0  0
 45R  CONST_11  N26   C27  C23  C5    180.00   0.0  0
 45R  CONST_12  C24   C23  C5   C6    180.00   0.0  0
 45R  CONST_13  C27   C23  C5   C6      0.00   0.0  0
 45R  CONST_14  C23   C5   C6   C7    180.00   0.0  0
 45R  CONST_15  C15   C14  C13  C12     0.00   0.0  0
 45R  CONST_16  C15   C21  C22  C12     0.00   0.0  0
 45R  CONST_17  C21   C22  C12  C13     0.00   0.0  0
 45R  CONST_18  C21   C15  C14  C13     0.00   0.0  0
 45R  CONST_19  C22   C12  C13  C14     0.00   0.0  0
 45R  CONST_20  C22   C21  C15  C14     0.00   0.0  0
 45R  CONST_21  N26   N25  C24  C23     0.00   0.0  0
 45R  CONST_22  N25   N26  C27  C23     0.00   0.0  0
 45R  CONST_23  N26   C27  C23  C24     0.00   0.0  0
 45R  CONST_24  C27   N26  N25  C24     0.00   0.0  0
 45R  CONST_25  C27   C23  C24  N25     0.00   0.0  0
 45R  CONST_26  C5    C4   C3   O2    180.00   0.0  0
 45R  CONST_27  C7    C8   C3   O2    180.00   0.0  0
 45R  CONST_28  C9    C8   C3   C4    180.00   0.0  0
 45R  CONST_29  C9    C8   C7   C6    180.00   0.0  0
 45R  CONST_30  C14   C13  C12  N11   180.00   0.0  0
 45R  CONST_31  C21   C22  C12  N11   180.00   0.0  0
 45R  CONST_32  H7    C7   C8   C3    180.00   0.0  0
 45R  CONST_33  H6    C6   C5   C4    180.00   0.0  0
 45R  CONST_34  H24   C24  C23  C5      0.00   0.0  0
 45R  CONST_35  H27   C27  C23  C5      0.00   0.0  0
 45R  CONST_36  H4    C4   C5   C6    180.00   0.0  0
 45R  CONST_37  H14   C14  C13  C12   180.00   0.0  0
 45R  CONST_38  H22   C22  C12  C13   180.00   0.0  0
 45R  CONST_39  H13   C13  C14  C15   180.00   0.0  0
 45R  CONST_40  HN26  N26  C27  C23   180.00   0.0  0
 45R  CONST_41  C12   N11  C9   C8    180.00   0.0  0
 45R  CONST_42  C13   C12  N11  C9    180.00   0.0  0
 45R  CONST_43  C22   C12  N11  C9      0.00   0.0  0
 45R  CONST_44  HN11  N11  C12  C13     0.00   0.0  0
 45R  CONST_45  C12   N11  C9   O10     0.00   0.0  0
 45R  Var_01    C17   C16  C15  C14  -115.52  30.0  1
 45R  Var_02    N18   C17  C16  C15   -78.45  30.0  1
 45R  Var_03    C19   C20  C21  C15   -63.31  30.0  1
 45R  Var_04    C19   N18  C17  C16    64.30  30.0  1
 45R  Var_05    C20   C19  N18  C17   -65.24  30.0  1
 45R  Var_06    C21   C20  C19  N18    79.89  30.0  1
 45R  Var_07    C4    C3   O2   C1     -0.22  30.0  2
 45R  Var_08    O10   C9   C8   C3     50.21  30.0  2
 45R  Var_09    H1    C1   O2   C3     61.15  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
 45R  plan-1  C5    0.020
 45R  plan-1  C23   0.020
 45R  plan-1  C24   0.020
 45R  plan-1  N25   0.020
 45R  plan-1  N26   0.020
 45R  plan-1  C27   0.020
 45R  plan-1  HN26  0.020
 45R  plan-1  H24   0.020
 45R  plan-1  H27   0.020
 45R  plan-2  O2    0.020
 45R  plan-2  C3    0.020
 45R  plan-2  C4    0.020
 45R  plan-2  C5    0.020
 45R  plan-2  C6    0.020
 45R  plan-2  C7    0.020
 45R  plan-2  C8    0.020
 45R  plan-2  C9    0.020
 45R  plan-2  C23   0.020
 45R  plan-2  H4    0.020
 45R  plan-2  H6    0.020
 45R  plan-2  H7    0.020
 45R  plan-3  N11   0.020
 45R  plan-3  C12   0.020
 45R  plan-3  C13   0.020
 45R  plan-3  C14   0.020
 45R  plan-3  C15   0.020
 45R  plan-3  C16   0.020
 45R  plan-3  C20   0.020
 45R  plan-3  C21   0.020
 45R  plan-3  C22   0.020
 45R  plan-3  H13   0.020
 45R  plan-3  H14   0.020
 45R  plan-3  H22   0.020
 45R  plan-4  C8    0.020
 45R  plan-4  C9    0.020
 45R  plan-4  O10   0.020
 45R  plan-4  N11   0.020
 45R  plan-4  C12   0.020
 45R  plan-4  HN11  0.020

