PJ1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL13	C10	sing	1.74Å	1.75Å
C16	N18	doub	1.31Å	1.25Å	Aromatic
C16	N14	sing	1.35Å	1.30Å	Aromatic
C8	C10	doub	1.38Å	1.40Å	Aromatic
C8	C4	sing	1.38Å	1.40Å	Aromatic
N18	C17	sing	1.34Å	1.44Å	Aromatic
C10	C7	sing	1.38Å	1.39Å	Aromatic
C4	C1	doub	1.39Å	1.40Å	Aromatic
N14	C11	sing	1.46Å	1.46Å
N14	C15	sing	1.37Å	1.32Å	Aromatic
C11	C9	sing	1.53Å	1.55Å
O12	C9	sing	1.43Å	1.44Å
C17	C15	doub	1.35Å	1.35Å	Aromatic
C7	C3	doub	1.38Å	1.40Å	Aromatic
C9	C5	sing	1.53Å	1.56Å
C1	C3	sing	1.39Å	1.40Å	Aromatic
C1	N2	sing	1.40Å	1.36Å
C5	N2	sing	1.46Å	1.47Å
N2	C6	sing	1.47Å	1.47Å
C3	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.08Å	1.08Å
C9	H15	sing	1.09Å	1.10Å
O12	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL13	C10	C8	120.4°	119.9°
CL13	C10	C7	120.0°	120.0°
N18	C16	N14	109.2°	108.7°
C16	N18	C17	110.1°	109.3°
N18	C16	H5	125.4°	125.6°
C16	N14	C11	125.1°	126.4°
C16	N14	C15	109.7°	107.2°
N14	C16	H5	125.4°	125.7°
C10	C8	C4	120.1°	120.1°
C8	C10	C7	119.7°	120.1°
C10	C8	H14	120.0°	120.0°
C8	C4	C1	120.8°	119.9°
C8	C4	H7	119.6°	120.1°
C4	C8	H14	119.9°	119.9°
N18	C17	C15	101.2°	108.0°
N18	C17	H6	129.4°	126.0°
C10	C7	C3	120.0°	120.1°
C10	C7	H13	120.0°	120.0°
C4	C1	C3	118.4°	119.9°
C4	C1	N2	121.4°	120.1°
C1	C4	H7	119.6°	120.0°
C11	N14	C15	125.2°	126.4°
N14	C11	C9	108.3°	109.4°
N14	C11	H2	109.8°	109.5°
N14	C11	H3	109.8°	109.5°
N14	C15	C17	109.8°	106.8°
N14	C15	H4	125.1°	126.6°
C11	C9	O12	109.2°	109.5°
C11	C9	C5	111.5°	109.4°
C9	C11	H2	109.8°	109.5°
C9	C11	H3	109.7°	109.5°
C11	C9	H15	107.3°	109.5°
O12	C9	C5	112.8°	109.5°
O12	C9	H15	108.7°	109.5°
C9	O12	H16	109.5°	114.0°
C17	C15	H4	125.1°	126.6°
C15	C17	H6	129.4°	126.0°
C7	C3	C1	121.0°	119.9°
C7	C3	H1	119.5°	120.1°
C3	C7	H13	120.0°	119.9°
C9	C5	N2	113.3°	109.4°
C9	C5	H8	108.5°	109.4°
C9	C5	H9	108.5°	109.5°
C5	C9	H15	107.2°	109.5°
C3	C1	N2	120.1°	120.1°
C1	C3	H1	119.5°	120.0°
C1	N2	C5	120.8°	120.0°
C1	N2	C6	119.7°	120.0°
C5	N2	C6	119.5°	120.0°
N2	C5	H8	108.5°	109.5°
N2	C5	H9	108.5°	109.5°
N2	C6	H10	109.5°	109.5°
N2	C6	H11	109.5°	109.5°
N2	C6	H12	109.5°	109.5°
H2	C11	H3	109.5°	109.5°
H8	C5	H9	109.4°	109.5°
H10	C6	H11	109.4°	109.5°
H10	C6	H12	109.5°	109.5°
H11	C6	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL13	C10	C8	C7	180.0°	179.4°
CL13	C10	C8	C4	180.0°	179.8°
CL13	C10	C7	C3	180.0°	180.0°
CL13	C10	C7	H13	0.0°	0.6°
CL13	C10	C8	H14	0.0°	0.6°
N18	C16	N14	H5	180.0°	179.9°
N18	C16	N14	C11	179.9°	180.0°
N18	C16	N14	C15	0.0°	0.2°
C16	N18	C17	C15	0.0°	0.2°
C16	N18	C17	H6	180.0°	179.9°
N14	C16	N18	C17	0.0°	0.0°
C16	N14	C11	C15	179.9°	179.8°
C16	N14	C11	C9	117.9°	90.0°
C16	N14	C15	C17	0.0°	0.3°
C16	N14	C11	H2	122.3°	30.0°
C16	N14	C11	H3	1.9°	150.0°
C16	N14	C15	H4	180.0°	179.9°
C10	C8	C4	H14	180.0°	179.2°
C10	C8	C4	C1	0.0°	0.5°
C8	C10	C7	C3	0.0°	0.6°
C10	C8	C4	H7	180.0°	179.5°
C8	C10	C7	H13	180.0°	180.0°
C4	C8	C10	C7	0.0°	0.8°
C8	C4	C1	H7	180.0°	180.0°
C8	C4	C1	C3	0.1°	0.0°
C8	C4	C1	N2	180.0°	179.8°
N18	C17	C15	N14	0.0°	0.3°
N18	C17	C15	H6	180.0°	179.9°
N18	C17	C15	H4	180.0°	179.9°
C17	N18	C16	H5	180.0°	179.9°
C10	C7	C3	H13	180.0°	179.4°
C10	C7	C3	C1	0.0°	0.0°
C10	C7	C3	H1	179.9°	179.9°
C7	C10	C8	H14	180.0°	180.0°
C4	C1	C3	C7	0.1°	0.2°
C4	C1	C3	N2	179.9°	179.7°
C4	C1	N2	C5	16.9°	0.3°
C4	C1	N2	C6	163.0°	179.7°
C4	C1	C3	H1	179.9°	179.8°
C1	C4	C8	H14	180.0°	179.7°
N14	C11	C9	H2	119.8°	120.0°
N14	C11	C9	H3	119.8°	120.0°
N14	C11	C9	O12	78.5°	65.0°
C11	N14	C15	C17	179.9°	179.9°
N14	C11	C9	C5	156.3°	175.0°
N14	C11	H2	H3	120.6°	120.0°
C11	N14	C15	H4	0.1°	0.1°
C11	N14	C16	H5	0.1°	0.1°
N14	C11	C9	H15	39.2°	55.0°
C15	N14	C11	C9	62.0°	90.2°
N14	C15	C17	H4	180.0°	179.8°
C15	N14	C11	H2	57.8°	149.8°
C15	N14	C11	H3	178.2°	29.8°
C15	N14	C16	H5	180.0°	180.0°
N14	C15	C17	H6	180.0°	179.8°
C11	C9	O12	C5	124.5°	119.9°
C11	C9	O12	H15	116.7°	120.0°
C11	C9	C5	H15	117.1°	120.0°
C11	C9	C5	N2	142.7°	175.0°
C9	C11	H2	H3	120.5°	120.0°
C11	C9	C5	H8	96.7°	55.0°
C11	C9	C5	H9	22.1°	65.0°
C11	C9	O12	H16	180.0°	59.9°
O12	C9	C5	H15	119.6°	120.0°
O12	C9	C5	N2	19.5°	65.0°
O12	C9	C11	H2	161.7°	55.0°
O12	C9	C11	H3	41.3°	175.0°
O12	C9	C5	H8	140.1°	175.0°
O12	C9	C5	H9	101.1°	55.0°
C7	C3	C1	H1	180.0°	180.0°
C7	C3	C1	N2	180.0°	180.0°
C9	C5	N2	C1	116.1°	90.0°
C9	C5	N2	H8	120.6°	119.9°
C9	C5	N2	H9	120.6°	120.0°
C9	C5	N2	C6	63.8°	90.0°
C5	C9	C11	H2	36.4°	65.0°
C5	C9	C11	H3	83.9°	55.0°
C9	C5	H8	H9	118.3°	120.0°
C5	C9	O12	H16	55.5°	60.0°
C3	C1	N2	C5	163.0°	180.0°
C3	C1	N2	C6	17.0°	0.0°
C3	C1	C4	H7	179.9°	180.0°
C1	C3	C7	H13	180.0°	179.5°
C1	N2	C5	C6	180.0°	180.0°
N2	C1	C3	H1	0.0°	0.0°
N2	C1	C4	H7	0.0°	0.3°
C1	N2	C5	H8	123.3°	30.0°
C1	N2	C5	H9	4.5°	150.0°
C1	N2	C6	H10	180.0°	90.0°
C1	N2	C6	H11	60.0°	150.0°
C1	N2	C6	H12	60.0°	30.0°
N2	C5	H8	H9	118.2°	120.0°
C5	N2	C6	H10	0.0°	90.0°
C5	N2	C6	H11	120.0°	30.0°
C5	N2	C6	H12	120.0°	150.0°
N2	C5	C9	H15	100.1°	55.0°
C6	N2	C5	H8	56.8°	150.0°
C6	N2	C5	H9	175.6°	30.0°
N2	C6	H10	H11	120.0°	120.0°
N2	C6	H10	H12	120.0°	120.0°
N2	C6	H11	H12	120.0°	120.0°
H1	C3	C7	H13	0.1°	0.5°
H2	C11	C9	H15	80.7°	175.0°
H3	C11	C9	H15	159.0°	65.0°
H4	C15	C17	H6	0.0°	0.0°
H7	C4	C8	H14	0.0°	0.3°
H8	C5	C9	H15	20.4°	65.0°
H9	C5	C9	H15	139.3°	175.0°
H10	C6	H11	H12	120.0°	120.0°
H15	C9	O12	H16	63.3°	180.0°

Release date:	2020-10-07
Definition date:	2019-08-07
Last modified:	2020-10-02
Release status:	REL
Processing site:	RCSB
Derived from:	5QT8