67U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C18	sing	1.53Å	1.52Å
C18	C2	sing	1.53Å	1.53Å
C18	C17	sing	1.51Å	1.54Å
N10	C17	doub	1.30Å	1.34Å	Aromatic
N10	N19	sing	1.40Å	1.26Å	Aromatic
C17	C13	sing	1.41Å	1.35Å	Aromatic
N19	C3	sing	1.47Å	1.46Å
N19	C7	sing	1.35Å	1.33Å	Aromatic
C13	C7	doub	1.38Å	1.34Å	Aromatic
C13	C14	sing	1.48Å	1.37Å
C14	N11	sing	1.37Å	1.34Å	Aromatic
C14	N9	doub	1.31Å	1.34Å	Aromatic
N11	C15	sing	1.38Å	1.35Å	Aromatic
N9	C16	sing	1.35Å	1.33Å	Aromatic
C15	C16	doub	1.41Å	1.35Å	Aromatic
C15	C6	sing	1.39Å	1.35Å	Aromatic
C16	N8	sing	1.33Å	1.34Å	Aromatic
C6	C12	doub	1.39Å	1.40Å	Aromatic
N8	C5	doub	1.32Å	1.39Å	Aromatic
C12	C5	sing	1.39Å	1.39Å	Aromatic
C12	BR4	sing	1.89Å	1.97Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C18	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.08Å	1.08Å
N11	H12	sing	0.97Å	1.00Å
C6	H13	sing	1.08Å	1.08Å
C5	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C18	C2	109.7°	109.5°
C1	C18	C17	108.6°	109.5°
C18	C1	H1	109.5°	109.5°
C18	C1	H2	109.5°	109.5°
C18	C1	H3	109.5°	109.5°
C1	C18	H4	109.1°	109.5°
C2	C18	C17	111.5°	109.4°
C2	C18	H4	109.1°	109.5°
C18	C2	H5	109.5°	109.4°
C18	C2	H6	109.5°	109.5°
C18	C2	H7	109.5°	109.5°
C18	C17	N10	123.0°	125.9°
C18	C17	C13	128.8°	126.0°
C17	C18	H4	108.9°	109.4°
C17	N10	N19	108.2°	108.8°
N10	C17	C13	108.2°	108.1°
N10	N19	C3	124.6°	125.7°
N10	N19	C7	110.4°	108.4°
C17	C13	C7	105.6°	107.2°
C17	C13	C14	131.4°	126.4°
C3	N19	C7	125.0°	125.9°
N19	C3	H8	109.5°	109.4°
N19	C3	H9	109.5°	109.5°
N19	C3	H10	109.5°	109.5°
N19	C7	C13	107.6°	107.4°
N19	C7	H11	126.2°	126.3°
C7	C13	C14	123.0°	126.4°
C13	C7	H11	126.3°	126.3°
C13	C14	N11	127.9°	125.2°
C13	C14	N9	124.1°	125.1°
N11	C14	N9	107.9°	109.7°
C14	N11	C15	108.1°	107.0°
C14	N11	H12	125.9°	126.5°
C14	N9	C16	108.2°	109.8°
N11	C15	C16	107.3°	106.4°
N11	C15	C6	131.7°	134.2°
C15	N11	H12	125.9°	126.5°
N9	C16	C15	108.5°	107.0°
N9	C16	N8	130.3°	133.0°
C16	C15	C6	121.0°	119.4°
C15	C16	N8	121.2°	120.0°
C15	C6	C12	120.5°	118.2°
C15	C6	H13	119.7°	120.9°
C16	N8	C5	119.8°	121.5°
C6	C12	C5	117.8°	119.4°
C6	C12	BR4	123.0°	120.3°
C12	C6	H13	119.8°	120.9°
N8	C5	C12	119.7°	121.5°
N8	C5	H14	120.2°	119.2°
C5	C12	BR4	119.2°	120.3°
C12	C5	H14	120.1°	119.3°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.4°	109.5°
H5	C2	H6	109.5°	109.5°
H5	C2	H7	109.5°	109.4°
H6	C2	H7	109.5°	109.5°
H8	C3	H9	109.5°	109.4°
H8	C3	H10	109.4°	109.5°
H9	C3	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C18	C2	C17	120.3°	120.0°
C1	C18	C2	H4	119.5°	120.0°
C1	C18	C17	H4	118.7°	120.0°
C1	C18	C17	N10	78.0°	59.7°
C1	C18	C17	C13	102.3°	120.0°
C18	C1	H1	H2	120.0°	120.0°
C18	C1	H1	H3	120.0°	120.0°
C18	C1	H2	H3	120.0°	120.0°
C1	C18	C2	H5	180.0°	60.0°
C1	C18	C2	H6	60.0°	60.0°
C1	C18	C2	H7	60.0°	180.0°
C2	C18	C17	H4	120.3°	120.0°
C2	C18	C17	N10	42.9°	60.4°
C2	C18	C17	C13	136.7°	120.0°
C2	C18	C1	H1	180.0°	60.0°
C2	C18	C1	H2	60.0°	180.0°
C2	C18	C1	H3	60.0°	60.0°
C18	C2	H5	H6	120.0°	120.0°
C18	C2	H5	H7	120.0°	120.0°
C18	C2	H6	H7	120.0°	120.0°
C18	C17	N10	C13	179.7°	179.7°
C18	C17	N10	N19	179.7°	179.9°
C18	C17	C13	C7	179.6°	179.9°
C18	C17	C13	C14	1.5°	0.1°
C17	C18	C1	H1	58.0°	180.0°
C17	C18	C1	H2	178.0°	60.0°
C17	C18	C1	H3	62.0°	60.0°
C17	C18	C2	H5	59.7°	179.9°
C17	C18	C2	H6	60.3°	60.1°
C17	C18	C2	H7	179.7°	60.0°
C17	N10	N19	C3	179.9°	180.0°
C17	N10	N19	C7	1.0°	0.0°
N10	C17	C13	C7	0.1°	0.4°
N10	C17	C13	C14	178.2°	179.8°
N10	C17	C18	H4	163.3°	179.7°
N19	N10	C17	C13	0.5°	0.2°
N10	N19	C3	C7	179.0°	180.0°
N10	N19	C7	C13	1.0°	0.3°
N10	N19	C3	H8	0.0°	90.0°
N10	N19	C3	H9	120.0°	150.1°
N10	N19	C3	H10	120.0°	30.0°
N10	N19	C7	H11	179.0°	180.0°
C17	C13	C7	N19	0.6°	0.4°
C17	C13	C7	C14	178.3°	179.8°
C17	C13	C14	N11	21.4°	180.0°
C17	C13	C14	N9	161.9°	0.4°
C13	C17	C18	H4	16.4°	0.1°
C17	C13	C7	H11	179.4°	179.8°
C3	N19	C7	C13	179.9°	179.7°
N19	C3	H8	H9	120.0°	119.9°
N19	C3	H8	H10	120.0°	120.1°
N19	C3	H9	H10	120.0°	120.1°
C3	N19	C7	H11	0.1°	0.0°
N19	C7	C13	H11	180.0°	179.8°
N19	C7	C13	C14	178.9°	179.8°
C7	N19	C3	H8	179.0°	90.0°
C7	N19	C3	H9	59.0°	29.9°
C7	N19	C3	H10	61.0°	150.0°
C7	C13	C14	N11	156.4°	0.3°
C7	C13	C14	N9	20.3°	179.9°
C13	C14	N11	N9	177.1°	179.7°
C13	C14	N11	C15	178.7°	180.0°
C13	C14	N9	C16	178.9°	179.9°
C14	C13	C7	H11	1.1°	0.0°
C13	C14	N11	H12	1.3°	0.1°
C14	N11	C15	H12	180.0°	179.9°
N11	C14	N9	C16	1.7°	0.4°
C14	N11	C15	C16	0.8°	0.0°
C14	N11	C15	C6	179.2°	180.0°
N9	C14	N11	C15	1.6°	0.3°
C14	N9	C16	C15	1.2°	0.4°
C14	N9	C16	N8	179.1°	179.9°
N9	C14	N11	H12	178.5°	179.8°
N11	C15	C16	N9	0.2°	0.2°
N11	C15	C16	C6	179.9°	180.0°
N11	C15	C16	N8	180.0°	180.0°
N11	C15	C6	C12	179.8°	180.0°
N11	C15	C6	H13	0.2°	0.1°
N9	C16	C15	N8	179.8°	179.8°
N9	C16	C15	C6	179.7°	179.8°
N9	C16	N8	C5	179.5°	179.7°
C16	C15	C6	C12	0.1°	0.0°
C15	C16	N8	C5	0.2°	0.0°
C16	C15	N11	H12	179.2°	179.9°
C16	C15	C6	H13	179.9°	179.9°
C6	C15	C16	N8	0.1°	0.0°
C15	C6	C12	H13	180.0°	179.9°
C15	C6	C12	C5	0.1°	0.0°
C15	C6	C12	BR4	179.8°	180.0°
C6	C15	N11	H12	0.7°	0.1°
C16	N8	C5	C12	0.2°	0.0°
C16	N8	C5	H14	179.7°	180.0°
C6	C12	C5	N8	0.0°	0.0°
C6	C12	C5	BR4	179.7°	180.0°
C6	C12	C5	H14	179.9°	180.0°
N8	C5	C12	H14	180.0°	180.0°
N8	C5	C12	BR4	179.7°	180.0°
C5	C12	C6	H13	179.9°	179.9°
BR4	C12	C6	H13	0.1°	0.1°
BR4	C12	C5	H14	0.4°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C18	H4	60.6°	60.0°
H2	C1	C18	H4	59.5°	60.0°
H3	C1	C18	H4	179.4°	180.0°
H4	C18	C2	H5	60.5°	60.0°
H4	C18	C2	H6	179.5°	180.0°
H4	C18	C2	H7	59.5°	59.9°
H5	C2	H6	H7	120.0°	120.0°
H8	C3	H9	H10	120.0°	120.0°

Release date:	2016-12-14
Definition date:	2016-02-16
Last modified:	2016-12-09
Release status:	REL
Processing site:	PDBJ
Derived from:	5I0B