# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:25:07 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: (5R,8S)-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35
#
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
 UCM  UCM  (5R,8S)-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-13,15(14H)-dione  ligand  45  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UCM
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
 UCM  N18   N  NR15  0  -0.743  -0.0324   4.0805  -0.2697
 UCM  C29   C  CR5   0   0.537  -1.1746   3.3084  -0.2048
 UCM  O30   O  O     0  -0.401  -2.3031   3.7359  -0.2392
 UCM  C10   C  CR56  0  -0.206  -0.7057   1.9096  -0.0900
 UCM  C09   C  CR56  0   0.119  -1.4263   0.7165   0.0051
 UCM  C15   C  CR56  0   0.026  -2.8141   0.3278   0.0383
 UCM  C16   C  CR56  0   0.361  -2.8320  -1.0784   0.1635
 UCM  C34   C  CR16  0  -0.325  -4.0205  -1.8004   0.2100
 UCM  C33   C  CR16  0  -0.266  -5.2038  -1.0878   0.1443
 UCM  C32   C  CR16  0  -0.260  -5.2085   0.3071   0.0288
 UCM  C31   C  CR16  0  -0.401  -4.0253   1.0199  -0.0249
 UCM  N17   N  NR5   0  -0.651  -1.5380  -1.5432   0.2225
 UCM  C08   C  CR56  0   0.329  -0.6880  -0.4809   0.1108
 UCM  C07   C  CR56  0   0.329   0.7064  -0.4681   0.1131
 UCM  N06   N  NR5   0  -0.651   1.5756  -1.5146   0.2263
 UCM  C14   C  CR56  0   0.361   2.8609  -1.0259   0.1736
 UCM  C13   C  CR56  0   0.026   2.8174   0.3799   0.0494
 UCM  C22   C  CR16  0  -0.401   4.0158   1.0946  -0.0060
 UCM  C21   C  CR16  0  -0.260   5.2118   0.4041   0.0542
 UCM  C20   C  CR16  0  -0.266   5.2325  -0.9907   0.1682
 UCM  C19   C  CR16  0  -0.325   4.0626  -1.7256   0.2258
 UCM  C12   C  CR56  0   0.119   1.4229   0.7428   0.0102
 UCM  C11   C  CR56  0  -0.206   0.6808   1.9225  -0.0871
 UCM  C27   C  CR5   0   0.537   1.1239   3.3298  -0.2017
 UCM  O28   O  O     0  -0.401   2.2444   3.7784  -0.2328
 UCM  C05   C  CH1   0   0.131   1.1793  -2.9097   0.2236
 UCM  O01   O  O2    0  -0.471   0.0316  -3.0614   1.0163
 UCM  C02   C  CH1   0   0.131  -1.1165  -2.9306   0.2206
 UCM  C03   C  CH2   0  -0.496  -0.7287  -3.4399  -1.1737
 UCM  C04   C  CH2   0  -0.496   0.8043  -3.4259  -1.1717
 UCM  H18   H  HNR5  0   0.425  -0.0416   5.0880  -0.3421
 UCM  H34   H  HCR6  0   0.273  -4.0318  -2.8793   0.2885
 UCM  H33   H  HCR6  0   0.263  -6.1435  -1.6233   0.1803
 UCM  H32   H  HCR6  0   0.257  -6.1519   0.8339  -0.0236
 UCM  H31   H  HCR6  0   0.264  -4.0396   2.0955  -0.1165
 UCM  H22   H  HCR6  0   0.264   4.0103   2.1704  -0.0962
 UCM  H21   H  HCR6  0   0.257   6.1455   0.9487   0.0090
 UCM  H20   H  HCR6  0   0.263   6.1820  -1.5083   0.2100
 UCM  H19   H  HCR6  0   0.273   4.0943  -2.8037   0.3052
 UCM  H05   H  HCH1  0   0.284   1.9876  -3.4790   0.6810
 UCM  H02   H  HCH1  0   0.284  -1.9159  -3.5146   0.6752
 UCM  H031  H  HCH2  0   0.279  -1.1077  -4.4515  -1.3089
 UCM  H032  H  HCH2  0   0.277  -1.1643  -2.8225  -1.9574
 UCM  H041  H  HCH2  0   0.279   1.2019  -4.4305  -1.3059
 UCM  H042  H  HCH2  0   0.277   1.2309  -2.8010  -1.9545

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
 UCM  N18  C29   single    1.380  0.020  1.380
 UCM  N18  C27   single    1.380  0.020  1.380
 UCM  N18  H18   single    0.860  0.020  1.020
 UCM  C29  O30   double    1.207  0.020  1.207
 UCM  C29  C10   single    1.480  0.020  1.480
 UCM  C10  C09   aromatic  1.397  0.020  1.397
 UCM  C10  C11   aromatic  1.387  0.020  1.387
 UCM  C09  C15   aromatic  1.442  0.020  1.442
 UCM  C09  C08   aromatic  1.411  0.020  1.411
 UCM  C15  C16   aromatic  1.412  0.020  1.412
 UCM  C15  C31   aromatic  1.396  0.020  1.396
 UCM  C16  C34   aromatic  1.391  0.020  1.391
 UCM  C16  N17   aromatic  1.376  0.020  1.376
 UCM  C34  C33   aromatic  1.383  0.020  1.383
 UCM  C34  H34   single    0.930  0.020  1.080
 UCM  C33  C32   aromatic  1.400  0.020  1.400
 UCM  C33  H33   single    0.930  0.020  1.080
 UCM  C32  C31   aromatic  1.382  0.020  1.382
 UCM  C32  H32   single    0.930  0.020  1.080
 UCM  C31  H31   single    0.930  0.020  1.080
 UCM  N17  C08   aromatic  1.365  0.020  1.365
 UCM  N17  C02   single    1.450  0.020  1.450
 UCM  C08  C07   aromatic  1.394  0.020  1.394
 UCM  C07  N06   aromatic  1.365  0.020  1.365
 UCM  C07  C12   aromatic  1.411  0.020  1.411
 UCM  N06  C14   aromatic  1.376  0.020  1.376
 UCM  N06  C05   single    1.450  0.020  1.450
 UCM  C14  C13   aromatic  1.412  0.020  1.412
 UCM  C14  C19   aromatic  1.391  0.020  1.391
 UCM  C13  C22   aromatic  1.396  0.020  1.396
 UCM  C13  C12   aromatic  1.441  0.020  1.441
 UCM  C22  C21   aromatic  1.382  0.020  1.382
 UCM  C22  H22   single    0.930  0.020  1.080
 UCM  C21  C20   aromatic  1.400  0.020  1.400
 UCM  C21  H21   single    0.930  0.020  1.080
 UCM  C20  C19   aromatic  1.383  0.020  1.383
 UCM  C20  H20   single    0.930  0.020  1.080
 UCM  C19  H19   single    0.930  0.020  1.080
 UCM  C12  C11   aromatic  1.397  0.020  1.397
 UCM  C11  C27   single    1.480  0.020  1.480
 UCM  C27  O28   double    1.207  0.020  1.207
 UCM  C05  O01   single    1.403  0.020  1.403
 UCM  C05  C04   single    1.534  0.020  1.534
 UCM  C05  H05   single    0.970  0.020  1.090
 UCM  O01  C02   single    1.403  0.020  1.403
 UCM  C02  C03   single    1.534  0.020  1.534
 UCM  C02  H02   single    0.970  0.020  1.090
 UCM  C03  C04   single    1.533  0.020  1.533
 UCM  C03  H031  single    0.970  0.020  1.090
 UCM  C03  H032  single    0.970  0.020  1.090
 UCM  C04  H041  single    0.970  0.020  1.090
 UCM  C04  H042  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
 UCM  H18   N18  C27   123.62  3.000
 UCM  H18   N18  C29   123.63  3.000
 UCM  C27   N18  C29   112.75  3.000
 UCM  C10   C29  O30   129.29  3.000
 UCM  C10   C29  N18   105.68  3.000
 UCM  O30   C29  N18   125.03  3.000
 UCM  C11   C10  C09   121.57  3.000
 UCM  C11   C10  C29   107.95  3.000
 UCM  C09   C10  C29   130.47  3.000
 UCM  C08   C09  C15   105.86  3.000
 UCM  C08   C09  C10   117.39  3.000
 UCM  C15   C09  C10   136.75  3.000
 UCM  C31   C15  C16   119.12  3.000
 UCM  C31   C15  C09   134.45  3.000
 UCM  C16   C15  C09   106.43  3.000
 UCM  N17   C16  C34   128.79  3.000
 UCM  N17   C16  C15   109.16  3.000
 UCM  C34   C16  C15   122.05  3.000
 UCM  H34   C34  C33   120.57  3.000
 UCM  H34   C34  C16   121.93  3.000
 UCM  C33   C34  C16   117.51  3.000
 UCM  H33   C33  C32   119.54  3.000
 UCM  H33   C33  C34   119.10  3.000
 UCM  C32   C33  C34   121.36  3.000
 UCM  H32   C32  C31   119.57  3.000
 UCM  H32   C32  C33   119.49  3.000
 UCM  C31   C32  C33   120.94  3.000
 UCM  H31   C31  C32   120.37  3.000
 UCM  H31   C31  C15   120.61  3.000
 UCM  C32   C31  C15   119.02  3.000
 UCM  C02   N17  C08   124.30  3.000
 UCM  C02   N17  C16   126.61  3.000
 UCM  C08   N17  C16   108.61  3.000
 UCM  C07   C08  N17   129.03  3.000
 UCM  C07   C08  C09   121.04  3.000
 UCM  N17   C08  C09   109.92  3.000
 UCM  C12   C07  N06   109.92  3.000
 UCM  C12   C07  C08   121.04  3.000
 UCM  N06   C07  C08   129.03  3.000
 UCM  C05   N06  C14   126.63  3.000
 UCM  C05   N06  C07   124.29  3.000
 UCM  C14   N06  C07   108.62  3.000
 UCM  C19   C14  C13   122.04  3.000
 UCM  C19   C14  N06   128.80  3.000
 UCM  C13   C14  N06   109.16  3.000
 UCM  C12   C13  C22   134.45  3.000
 UCM  C12   C13  C14   106.43  3.000
 UCM  C22   C13  C14   119.12  3.000
 UCM  H22   C22  C21   120.39  3.000
 UCM  H22   C22  C13   120.60  3.000
 UCM  C21   C22  C13   119.02  3.000
 UCM  H21   C21  C20   119.49  3.000
 UCM  H21   C21  C22   119.57  3.000
 UCM  C20   C21  C22   120.94  3.000
 UCM  H20   C20  C19   119.11  3.000
 UCM  H20   C20  C21   119.52  3.000
 UCM  C19   C20  C21   121.36  3.000
 UCM  H19   C19  C20   120.53  3.000
 UCM  H19   C19  C14   121.96  3.000
 UCM  C20   C19  C14   117.51  3.000
 UCM  C11   C12  C13   136.74  3.000
 UCM  C11   C12  C07   117.39  3.000
 UCM  C13   C12  C07   105.86  3.000
 UCM  C27   C11  C12   130.49  3.000
 UCM  C27   C11  C10   107.95  3.000
 UCM  C12   C11  C10   121.56  3.000
 UCM  O28   C27  C11   129.29  3.000
 UCM  O28   C27  N18   125.03  3.000
 UCM  C11   C27  N18   105.68  3.000
 UCM  H05   C05  C04   112.79  3.000
 UCM  H05   C05  O01   108.25  3.000
 UCM  C04   C05  O01   106.11  3.000
 UCM  H05   C05  N06   107.42  3.000
 UCM  C04   C05  N06   113.09  3.000
 UCM  O01   C05  N06   109.06  3.000
 UCM  C02   O01  C05   109.81  3.000
 UCM  H02   C02  C03   112.75  3.000
 UCM  H02   C02  O01   108.29  3.000
 UCM  C03   C02  O01   106.12  3.000
 UCM  H02   C02  N17   107.40  3.000
 UCM  C03   C02  N17   113.10  3.000
 UCM  O01   C02  N17   109.05  3.000
 UCM  H032  C03  H031  107.35  3.000
 UCM  H032  C03  C04   113.32  3.000
 UCM  H031  C03  C04   110.91  3.000
 UCM  H032  C03  C02   111.39  3.000
 UCM  H031  C03  C02   109.47  3.000
 UCM  C04   C03  C02   104.39  3.000
 UCM  H042  C04  H041  107.33  3.000
 UCM  H042  C04  C03   113.34  3.000
 UCM  H041  C04  C03   110.89  3.000
 UCM  H042  C04  C05   111.41  3.000
 UCM  H041  C04  C05   109.47  3.000
 UCM  C03   C04  C05   104.40  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
 UCM  CONST_01  C16  C15  C09  C10  180.00   0.0  0
 UCM  CONST_02  C31  C15  C09  C10    0.00   0.0  0
 UCM  CONST_03  N17  C08  C09  C10  180.00   0.0  0
 UCM  CONST_04  C07  C08  C09  C10    0.00   0.0  0
 UCM  CONST_05  C07  C12  C11  C10    0.00   0.0  0
 UCM  CONST_06  C13  C12  C11  C10  180.00   0.0  0
 UCM  CONST_07  C12  C11  C10  C09    0.00   0.0  0
 UCM  CONST_08  C34  C16  C15  C09  180.00   0.0  0
 UCM  CONST_09  N17  C16  C15  C09    0.00   0.0  0
 UCM  CONST_10  C32  C31  C15  C09  180.00   0.0  0
 UCM  CONST_11  C16  N17  C08  C09    0.00   0.0  0
 UCM  CONST_12  N06  C07  C08  C09  180.00   0.0  0
 UCM  CONST_13  C12  C07  C08  C09    0.00   0.0  0
 UCM  CONST_14  C11  C10  C09  C15  180.00   0.0  0
 UCM  CONST_15  N17  C08  C09  C15    0.00   0.0  0
 UCM  CONST_16  C07  C08  C09  C15  180.00   0.0  0
 UCM  CONST_17  C33  C34  C16  C15    0.00   0.0  0
 UCM  CONST_18  C08  N17  C16  C15    0.00   0.0  0
 UCM  CONST_19  C33  C32  C31  C15    0.00   0.0  0
 UCM  CONST_20  C08  C09  C15  C16    0.00   0.0  0
 UCM  CONST_21  C32  C31  C15  C16    0.00   0.0  0
 UCM  CONST_22  C32  C33  C34  C16    0.00   0.0  0
 UCM  CONST_23  C07  C08  N17  C16  180.00   0.0  0
 UCM  CONST_24  C31  C15  C16  C34    0.00   0.0  0
 UCM  CONST_25  C08  N17  C16  C34  180.00   0.0  0
 UCM  CONST_26  C31  C32  C33  C34    0.00   0.0  0
 UCM  CONST_27  N17  C16  C34  C33  180.00   0.0  0
 UCM  CONST_28  C08  C09  C15  C31  180.00   0.0  0
 UCM  CONST_29  N17  C16  C15  C31  180.00   0.0  0
 UCM  CONST_30  N06  C07  C08  N17    0.00   0.0  0
 UCM  CONST_31  C12  C07  C08  N17  180.00   0.0  0
 UCM  CONST_32  C11  C10  C09  C08    0.00   0.0  0
 UCM  CONST_33  C14  N06  C07  C08  180.00   0.0  0
 UCM  CONST_34  C13  C12  C07  C08  180.00   0.0  0
 UCM  CONST_35  C11  C12  C07  C08    0.00   0.0  0
 UCM  CONST_36  C13  C14  N06  C07    0.00   0.0  0
 UCM  CONST_37  C19  C14  N06  C07  180.00   0.0  0
 UCM  CONST_38  C14  C13  C12  C07    0.00   0.0  0
 UCM  CONST_39  C22  C13  C12  C07  180.00   0.0  0
 UCM  CONST_40  C13  C12  C07  N06    0.00   0.0  0
 UCM  CONST_41  C11  C12  C07  N06  180.00   0.0  0
 UCM  CONST_42  C22  C13  C14  N06  180.00   0.0  0
 UCM  CONST_43  C12  C13  C14  N06    0.00   0.0  0
 UCM  CONST_44  C20  C19  C14  N06  180.00   0.0  0
 UCM  CONST_45  C12  C07  N06  C14    0.00   0.0  0
 UCM  CONST_46  C21  C22  C13  C14    0.00   0.0  0
 UCM  CONST_47  C11  C12  C13  C14  180.00   0.0  0
 UCM  CONST_48  C21  C20  C19  C14    0.00   0.0  0
 UCM  CONST_49  C20  C19  C14  C13    0.00   0.0  0
 UCM  CONST_50  C20  C21  C22  C13    0.00   0.0  0
 UCM  CONST_51  C19  C14  C13  C22    0.00   0.0  0
 UCM  CONST_52  C11  C12  C13  C22    0.00   0.0  0
 UCM  CONST_53  C19  C20  C21  C22    0.00   0.0  0
 UCM  CONST_54  C12  C13  C22  C21  180.00   0.0  0
 UCM  CONST_55  C12  C13  C14  C19  180.00   0.0  0
 UCM  CONST_56  C27  N18  C29  C10    0.00   0.0  0
 UCM  CONST_57  C27  N18  C29  O30  180.00   0.0  0
 UCM  CONST_58  H31  C31  C15  C09    0.00   0.0  0
 UCM  CONST_59  H34  C34  C16  C15  180.00   0.0  0
 UCM  CONST_60  H32  C32  C31  C15  180.00   0.0  0
 UCM  CONST_61  H33  C33  C34  C16  180.00   0.0  0
 UCM  CONST_62  H19  C19  C14  N06    0.00   0.0  0
 UCM  CONST_63  H22  C22  C13  C14  180.00   0.0  0
 UCM  CONST_64  H20  C20  C19  C14  180.00   0.0  0
 UCM  CONST_65  H21  C21  C22  C13  180.00   0.0  0
 UCM  CONST_66  H18  N18  C29  C10  180.00   0.0  0
 UCM  Var_01    C02  C03  C04  C05    0.00  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UCM  chir_01  C05  N06  O01  C04  negativ
 UCM  chir_02  C02  O01  N17  C03  negativ

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
 UCM  plan-1  N18  0.020
 UCM  plan-1  C29  0.020
 UCM  plan-1  O30  0.020
 UCM  plan-1  C10  0.020
 UCM  plan-1  C09  0.020
 UCM  plan-1  C15  0.020
 UCM  plan-1  C16  0.020
 UCM  plan-1  C34  0.020
 UCM  plan-1  C33  0.020
 UCM  plan-1  C32  0.020
 UCM  plan-1  C31  0.020
 UCM  plan-1  N17  0.020
 UCM  plan-1  C08  0.020
 UCM  plan-1  C07  0.020
 UCM  plan-1  N06  0.020
 UCM  plan-1  C14  0.020
 UCM  plan-1  C13  0.020
 UCM  plan-1  C22  0.020
 UCM  plan-1  C21  0.020
 UCM  plan-1  C20  0.020
 UCM  plan-1  C19  0.020
 UCM  plan-1  C12  0.020
 UCM  plan-1  C11  0.020
 UCM  plan-1  C27  0.020
 UCM  plan-1  O28  0.020
 UCM  plan-1  C05  0.020
 UCM  plan-1  C02  0.020
 UCM  plan-1  H18  0.020
 UCM  plan-1  H34  0.020
 UCM  plan-1  H33  0.020
 UCM  plan-1  H32  0.020
 UCM  plan-1  H31  0.020
 UCM  plan-1  H22  0.020
 UCM  plan-1  H21  0.020
 UCM  plan-1  H20  0.020
 UCM  plan-1  H19  0.020

